<?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">2022-04-14T18:27:51.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="5.36884392"
                        yFract="0.6250"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="7.51638149"
                        yFract="0.8750"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="3.22130635"
                        zFract="0.3750"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.07376878"
                        xFract="0.1250"
                        y3="3.22130635"
                        yFract="0.3750"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.22130635"
                        xFract="0.3750"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="1.07376878"
                        zFract="0.1250"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="5.36884392"
                        xFract="0.6250"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="7.51638149"
                        zFract="0.8750"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="7.51638149"
                        xFract="0.8750"
                        y3="1.07376878"
                        yFract="0.1250"
                        z3="5.36884392"
                        zFract="0.6250"/>
                  <atom elementType="O"
                        id="a33"
                        x3="6.4426127"
                        xFract="0.7500"
                        y3="6.4426127"
                        yFract="0.7500"
                        z3="2.14753757"
                        zFract="0.2500"/>
                  <atom elementType="O"
                        id="a34"
                        x3="4.29507514"
                        xFract="0.5000"
                        y3="4.29507514"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.29507514"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.29507514"
                        zFract="0.5000"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.29507514"
                        yFract="0.5000"
                        z3="4.29507514"
                        zFract="0.5000"/>
                  <atom elementType="O"
                        id="a37"
                        x3="4.29507514"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a38"
                        x3="6.4426127"
                        xFract="0.7500"
                        y3="2.14753757"
                        yFract="0.2500"
                        z3="2.14753757"
                        zFract="0.2500"/>
                  <atom elementType="O"
                        id="a39"
                        x3="6.4426127"
                        xFract="0.7500"
                        y3="6.4426127"
                        yFract="0.7500"
                        z3="6.4426127"
                        zFract="0.7500"/>
                  <atom elementType="O"
                        id="a40"
                        x3="2.14753757"
                        xFract="0.2500"
                        y3="6.4426127"
                        yFract="0.7500"
                        z3="6.4426127"
                        zFract="0.7500"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.29507514"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a42"
                        x3="2.14753757"
                        xFract="0.2500"
                        y3="6.4426127"
                        yFract="0.7500"
                        z3="2.14753757"
                        zFract="0.2500"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.29507514"
                        zFract="0.5000"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.14753757"
                        xFract="0.2500"
                        y3="2.14753757"
                        yFract="0.2500"
                        z3="6.4426127"
                        zFract="0.7500"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a46"
                        x3="2.14753757"
                        xFract="0.2500"
                        y3="2.14753757"
                        yFract="0.2500"
                        z3="2.14753757"
                        zFract="0.2500"/>
                  <atom elementType="O"
                        id="a47"
                        x3="6.4426127"
                        xFract="0.7500"
                        y3="2.14753757"
                        yFract="0.2500"
                        z3="6.4426127"
                        zFract="0.7500"/>
                  <atom elementType="O"
                        id="a48"
                        x3="4.29507514"
                        xFract="0.5000"
                        y3="4.29507514"
                        yFract="0.5000"
                        z3="4.29507514"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a46" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="Cu32O16">
                  <atomArray count="32 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2289.4624000000035</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s7s24;s19s23;s30;s4s5s6s7;s20s21s26s27;s10s11s12s13;s29;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/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">1.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">1550.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">448.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">32 16</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: 0.050</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">2 2 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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           z3="3.22131"
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                           id="a2"
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                           xFract="0.62499954"
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                           z3="3.22131"
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                           id="a3"
                           x3="7.51638"
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                           id="a4"
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                           id="a5"
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                           y3="3.22131"
                           yFract="0.37500042"
                           z3="1.07377"
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                           id="a6"
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                           id="a7"
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                           xFract="0.62499954"
                           y3="1.07377"
                           yFract="0.12500014"
                           z3="3.22131"
                           zFract="0.37500042"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.36884"
                           xFract="0.62499954"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="1.07377"
                           zFract="0.12500014"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.51638"
                           xFract="0.87499983"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="3.22131"
                           zFract="0.37500042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="5.36884"
                           yFract="0.62499954"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="5.36884"
                           yFract="0.62499954"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51638"
                           xFract="0.87499983"
                           y3="3.22131"
                           yFract="0.37500042"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.36884"
                           xFract="0.62499954"
                           y3="3.22131"
                           yFract="0.37500042"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="3.22131"
                           zFract="0.37500042"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="1.07377"
                           zFract="0.12500014"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="5.36884"
                           yFract="0.62499954"
                           z3="1.07377"
                           zFract="0.12500014"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="5.36884"
                           yFract="0.62499954"
                           z3="3.22131"
                           zFract="0.37500042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36884"
                           xFract="0.62499954"
                           y3="5.36884"
                           yFract="0.62499954"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.51638"
                           xFract="0.87499983"
                           y3="5.36884"
                           yFract="0.62499954"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="3.22131"
                           yFract="0.37500042"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="3.22131"
                           yFract="0.37500042"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="1.07377"
                           yFract="0.12500014"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="1.07377"
                           yFract="0.12500014"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36884"
                           xFract="0.62499954"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51638"
                           xFract="0.87499983"
                           y3="7.51638"
                           yFract="0.87499983"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="3.22131"
                           yFract="0.37500042"
                           z3="3.22131"
                           zFract="0.37500042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.07377"
                           xFract="0.12500014"
                           y3="3.22131"
                           yFract="0.37500042"
                           z3="1.07377"
                           zFract="0.12500014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22131"
                           xFract="0.37500042"
                           y3="1.07377"
                           yFract="0.12500014"
                           z3="1.07377"
                           zFract="0.12500014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36884"
                           xFract="0.62499954"
                           y3="1.07377"
                           yFract="0.12500014"
                           z3="7.51638"
                           zFract="0.87499983"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.51638"
                           xFract="0.87499983"
                           y3="1.07377"
                           yFract="0.12500014"
                           z3="5.36884"
                           zFract="0.62499954"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.44261"
                           xFract="0.74999969"
                           y3="6.44261"
                           yFract="0.74999969"
                           z3="2.14754"
                           zFract="0.25000028"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29508"
                           xFract="0.50000057"
                           y3="4.29508"
                           yFract="0.50000057"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29508"
                           xFract="0.50000057"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.29508"
                           zFract="0.50000057"/>
                     <atom elementType="O"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.29508"
                           yFract="0.50000057"
                           z3="4.29508"
                           zFract="0.50000057"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.29508"
                           xFract="0.50000057"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.44261"
                           xFract="0.74999969"
                           y3="2.14754"
                           yFract="0.25000028"
                           z3="2.14754"
                           zFract="0.25000028"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.44261"
                           xFract="0.74999969"
                           y3="6.44261"
                           yFract="0.74999969"
                           z3="6.44261"
                           zFract="0.74999969"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.14754"
                           xFract="0.25000028"
                           y3="6.44261"
                           yFract="0.74999969"
                           z3="6.44261"
                           zFract="0.74999969"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.29508"
                           yFract="0.50000057"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.14754"
                           xFract="0.25000028"
                           y3="6.44261"
                           yFract="0.74999969"
                           z3="2.14754"
                           zFract="0.25000028"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.29508"
                           zFract="0.50000057"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14754"
                           xFract="0.25000028"
                           y3="2.14754"
                           yFract="0.25000028"
                           z3="6.44261"
                           zFract="0.74999969"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.14754"
                           xFract="0.25000028"
                           y3="2.14754"
                           yFract="0.25000028"
                           z3="2.14754"
                           zFract="0.25000028"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.44261"
                           xFract="0.74999969"
                           y3="2.14754"
                           yFract="0.25000028"
                           z3="6.44261"
                           zFract="0.74999969"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.29508"
                           xFract="0.50000057"
                           y3="4.29508"
                           yFract="0.50000057"
                           z3="4.29508"
                           zFract="0.50000057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a36" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a36" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s7s24;s19s23;s30;s4s5s6s7;s20s21s26s27;s10s11s12s13;s29;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.08045"
                           xFract="0.12577778"
                           y3="1.08301"
                           yFract="0.12607579"
                           z3="3.22238"
                           zFract="0.37512499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36698"
                           xFract="0.62478302"
                           y3="5.37321"
                           yFract="0.62550827"
                           z3="3.21625"
                           zFract="0.37441138"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51841"
                           xFract="0.87523614"
                           y3="5.36933"
                           yFract="0.62505659"
                           z3="1.06943"
                           zFract="0.12449491"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.51102"
                           xFract="0.87437586"
                           y3="3.21772"
                           yFract="0.3745825"
                           z3="3.21359"
                           zFract="0.37410172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.37472"
                           xFract="0.62568405"
                           y3="3.21865"
                           yFract="0.37469077"
                           z3="1.06884"
                           zFract="0.12442623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51765"
                           xFract="0.87514767"
                           y3="1.07649"
                           yFract="0.12531678"
                           z3="1.08035"
                           zFract="0.12576614"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37164"
                           xFract="0.6253255"
                           y3="1.06873"
                           yFract="0.12441342"
                           z3="3.22698"
                           zFract="0.37566048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.36287"
                           xFract="0.62430456"
                           y3="7.51841"
                           yFract="0.87523614"
                           z3="1.07225"
                           zFract="0.12482319"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.52385"
                           xFract="0.87586943"
                           y3="7.51659"
                           yFract="0.87502427"
                           z3="3.22936"
                           zFract="0.37593754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22198"
                           xFract="0.37507842"
                           y3="7.51314"
                           yFract="0.87462265"
                           z3="7.52097"
                           zFract="0.87553416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07347"
                           xFract="0.12496522"
                           y3="7.5057"
                           yFract="0.87375654"
                           z3="5.36636"
                           zFract="0.62471084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21374"
                           xFract="0.37411918"
                           y3="5.37195"
                           yFract="0.62536159"
                           z3="5.36483"
                           zFract="0.62453273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.07078"
                           xFract="0.12465207"
                           y3="5.3685"
                           yFract="0.62495996"
                           z3="7.51377"
                           zFract="0.87469599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51697"
                           xFract="0.87506851"
                           y3="3.22043"
                           yFract="0.37489798"
                           z3="7.50465"
                           zFract="0.87363431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.36317"
                           xFract="0.62433949"
                           y3="3.22139"
                           yFract="0.37500974"
                           z3="5.37139"
                           zFract="0.6252964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22106"
                           xFract="0.37497132"
                           y3="7.51631"
                           yFract="0.87499168"
                           z3="3.22411"
                           zFract="0.37532638"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0729"
                           xFract="0.12489886"
                           y3="7.51404"
                           yFract="0.87472742"
                           z3="1.07307"
                           zFract="0.12491865"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22013"
                           xFract="0.37486306"
                           y3="5.3642"
                           yFract="0.62445939"
                           z3="1.08111"
                           zFract="0.12585461"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.07245"
                           xFract="0.12484648"
                           y3="5.37074"
                           yFract="0.62522073"
                           z3="3.22032"
                           zFract="0.37488518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36822"
                           xFract="0.62492737"
                           y3="5.36597"
                           yFract="0.62466544"
                           z3="7.52601"
                           zFract="0.87612088"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.51917"
                           xFract="0.87532462"
                           y3="5.37103"
                           yFract="0.62525449"
                           z3="5.37396"
                           zFract="0.62559558"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.21658"
                           xFract="0.37444979"
                           y3="3.22844"
                           yFract="0.37583045"
                           z3="7.51381"
                           zFract="0.87470065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.07669"
                           xFract="0.12534007"
                           y3="3.21703"
                           yFract="0.37450218"
                           z3="5.37194"
                           zFract="0.62536042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22306"
                           xFract="0.37520415"
                           y3="1.0704"
                           yFract="0.12460783"
                           z3="5.36105"
                           zFract="0.62409269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.07694"
                           xFract="0.12536917"
                           y3="1.07369"
                           yFract="0.12499083"
                           z3="7.52516"
                           zFract="0.87602193"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36624"
                           xFract="0.62469687"
                           y3="7.52783"
                           yFract="0.87633275"
                           z3="5.37059"
                           zFract="0.62520327"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51617"
                           xFract="0.87497538"
                           y3="7.51575"
                           yFract="0.87492649"
                           z3="7.51199"
                           zFract="0.87448878"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.22958"
                           xFract="0.37596316"
                           y3="3.22115"
                           yFract="0.3749818"
                           z3="3.22572"
                           zFract="0.3755138"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.06348"
                           xFract="0.12380226"
                           y3="3.22493"
                           yFract="0.37542184"
                           z3="1.06845"
                           zFract="0.12438083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22244"
                           xFract="0.37513197"
                           y3="1.06837"
                           yFract="0.12437151"
                           z3="1.06976"
                           zFract="0.12453333"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36663"
                           xFract="0.62474227"
                           y3="1.07295"
                           yFract="0.12490468"
                           z3="7.51906"
                           zFract="0.87531181"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.52266"
                           xFract="0.8757309"
                           y3="1.08295"
                           yFract="0.12606881"
                           z3="5.36632"
                           zFract="0.62470618"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.43415"
                           xFract="0.74901484"
                           y3="6.44329"
                           yFract="0.75007885"
                           z3="2.14884"
                           zFract="0.25015162"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29572"
                           xFract="0.50007507"
                           y3="4.29011"
                           yFract="0.499422"
                           z3="0.01541"
                           zFract="0.00179392"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29463"
                           xFract="0.49994818"
                           y3="8.58953"
                           yFract="0.99992779"
                           z3="4.27914"
                           zFract="0.49814495"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.58823"
                           xFract="0.99977646"
                           y3="4.29975"
                           yFract="0.50054421"
                           z3="4.29496"
                           zFract="0.4999866"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.28724"
                           xFract="0.49908789"
                           y3="8.58206"
                           yFract="0.99905819"
                           z3="0.01029"
                           zFract="0.00119788"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.43613"
                           xFract="0.74924533"
                           y3="2.14345"
                           yFract="0.24952416"
                           z3="2.14719"
                           zFract="0.24995954"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.44152"
                           xFract="0.7498728"
                           y3="6.43998"
                           yFract="0.74969352"
                           z3="6.44584"
                           zFract="0.7503757"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.15676"
                           xFract="0.25107361"
                           y3="6.43551"
                           yFract="0.74917316"
                           z3="6.44044"
                           zFract="0.74974707"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.00539"
                           xFract="0.00062746"
                           y3="4.30605"
                           yFract="0.50127761"
                           z3="8.58001"
                           zFract="0.99881955"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.15722"
                           xFract="0.25112716"
                           y3="6.43458"
                           yFract="0.74906489"
                           z3="2.15163"
                           zFract="0.25047641"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00109"
                           xFract="0.00012689"
                           y3="0.00328"
                           yFract="0.00038183"
                           z3="4.28663"
                           zFract="0.49901688"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14848"
                           xFract="0.25010971"
                           y3="2.14155"
                           yFract="0.24930297"
                           z3="6.44417"
                           zFract="0.75018129"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.58027"
                           xFract="0.99884981"
                           y3="8.58285"
                           yFract="0.99915016"
                           z3="0.01646"
                           zFract="0.00191615"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.16135"
                           xFract="0.25160794"
                           y3="2.15021"
                           yFract="0.2503111"
                           z3="2.14652"
                           zFract="0.24988154"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.43095"
                           xFract="0.74864232"
                           y3="2.14553"
                           yFract="0.24976629"
                           z3="6.43754"
                           zFract="0.74940947"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.30331"
                           xFract="0.50095864"
                           y3="4.29729"
                           yFract="0.50025784"
                           z3="4.28019"
                           zFract="0.49826719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.08714"
                           xFract="0.12655658"
                           y3="1.09224"
                           yFract="0.12715028"
                           z3="3.22346"
                           zFract="0.37525071"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36511"
                           xFract="0.62456533"
                           y3="5.37759"
                           yFract="0.62601815"
                           z3="3.2112"
                           zFract="0.3738235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52042"
                           xFract="0.87547013"
                           y3="5.36983"
                           yFract="0.62511479"
                           z3="1.06511"
                           zFract="0.12399201"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50567"
                           xFract="0.87375305"
                           y3="3.21415"
                           yFract="0.37416691"
                           z3="3.20589"
                           zFract="0.37320535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.38061"
                           xFract="0.62636972"
                           y3="3.21599"
                           yFract="0.37438111"
                           z3="1.06392"
                           zFract="0.12385348"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51891"
                           xFract="0.87529435"
                           y3="1.07922"
                           yFract="0.12563459"
                           z3="1.08694"
                           zFract="0.12653329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37445"
                           xFract="0.62565262"
                           y3="1.0637"
                           yFract="0.12382787"
                           z3="3.23264"
                           zFract="0.37631938"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.3569"
                           xFract="0.62360958"
                           y3="7.52043"
                           yFract="0.8754713"
                           z3="1.07074"
                           zFract="0.12464741"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.53129"
                           xFract="0.87673554"
                           y3="7.51678"
                           yFract="0.87504639"
                           z3="3.23739"
                           zFract="0.37687234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22265"
                           xFract="0.37515642"
                           y3="7.50988"
                           yFract="0.87424315"
                           z3="7.52555"
                           zFract="0.87606733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07318"
                           xFract="0.12493146"
                           y3="7.49502"
                           yFract="0.87251326"
                           z3="5.36387"
                           zFract="0.62442097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20621"
                           xFract="0.3732426"
                           y3="5.37502"
                           yFract="0.62571897"
                           z3="5.36078"
                           zFract="0.62406126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.06782"
                           xFract="0.12430749"
                           y3="5.36818"
                           yFract="0.62492271"
                           z3="7.51114"
                           zFract="0.87438983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51756"
                           xFract="0.87513719"
                           y3="3.21956"
                           yFract="0.3747967"
                           z3="7.49293"
                           zFract="0.87226996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.35749"
                           xFract="0.62367826"
                           y3="3.22149"
                           yFract="0.37502138"
                           z3="5.37393"
                           zFract="0.62559208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2208"
                           xFract="0.37494105"
                           y3="7.51622"
                           yFract="0.8749812"
                           z3="3.22691"
                           zFract="0.37565233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07206"
                           xFract="0.12480108"
                           y3="7.51168"
                           yFract="0.87445269"
                           z3="1.07239"
                           zFract="0.12483949"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21895"
                           xFract="0.37472569"
                           y3="5.35955"
                           yFract="0.62391807"
                           z3="1.08844"
                           zFract="0.12670791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.07113"
                           xFract="0.12469281"
                           y3="5.37264"
                           yFract="0.62544191"
                           z3="3.21934"
                           zFract="0.37477109"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36759"
                           xFract="0.62485403"
                           y3="5.3631"
                           yFract="0.62433134"
                           z3="7.53565"
                           zFract="0.87724309"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.52195"
                           xFract="0.87564824"
                           y3="5.37322"
                           yFract="0.62550943"
                           z3="5.37907"
                           zFract="0.62619044"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.21186"
                           xFract="0.37390033"
                           y3="3.23557"
                           yFract="0.37666047"
                           z3="7.51125"
                           zFract="0.87440263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.0796"
                           xFract="0.12567883"
                           y3="3.21276"
                           yFract="0.3740051"
                           z3="5.37502"
                           zFract="0.62571897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22481"
                           xFract="0.37540787"
                           y3="1.06703"
                           yFract="0.12421552"
                           z3="5.35326"
                           zFract="0.62318584"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08009"
                           xFract="0.12573587"
                           y3="1.07359"
                           yFract="0.12497919"
                           z3="7.53396"
                           zFract="0.87704636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36365"
                           xFract="0.62439536"
                           y3="7.53928"
                           yFract="0.87766567"
                           z3="5.37234"
                           zFract="0.62540699"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51596"
                           xFract="0.87495093"
                           y3="7.51513"
                           yFract="0.87485431"
                           z3="7.50761"
                           zFract="0.87397889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.23785"
                           xFract="0.37692589"
                           y3="3.22099"
                           yFract="0.37496317"
                           z3="3.23013"
                           zFract="0.37602718"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.05322"
                           xFract="0.12260787"
                           y3="3.22853"
                           yFract="0.37584092"
                           z3="1.06315"
                           zFract="0.12376384"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22356"
                           xFract="0.37526235"
                           y3="1.06298"
                           yFract="0.12374405"
                           z3="1.06576"
                           zFract="0.12406768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3644"
                           xFract="0.62448267"
                           y3="1.07212"
                           yFract="0.12480806"
                           z3="7.52174"
                           zFract="0.8756238"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.52893"
                           xFract="0.8764608"
                           y3="1.09212"
                           yFract="0.12713631"
                           z3="5.3638"
                           zFract="0.62441283"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.42582"
                           xFract="0.74804512"
                           y3="6.44401"
                           yFract="0.75016266"
                           z3="2.15011"
                           zFract="0.25029946"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29632"
                           xFract="0.50014492"
                           y3="4.28517"
                           yFract="0.49884692"
                           z3="0.03072"
                           zFract="0.00357619"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29417"
                           xFract="0.49989463"
                           y3="8.5889"
                           yFract="0.99985445"
                           z3="4.26334"
                           zFract="0.49630564"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.5863"
                           xFract="0.99955178"
                           y3="4.30434"
                           yFract="0.50107855"
                           z3="4.29484"
                           zFract="0.49997263"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.27947"
                           xFract="0.49818337"
                           y3="8.57404"
                           yFract="0.99812456"
                           z3="0.02045"
                           zFract="0.00238063"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.42965"
                           xFract="0.74849098"
                           y3="2.13936"
                           yFract="0.24904803"
                           z3="2.14684"
                           zFract="0.24991879"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.44036"
                           xFract="0.74973776"
                           y3="6.43738"
                           yFract="0.74939085"
                           z3="6.44904"
                           zFract="0.75074822"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.1659"
                           xFract="0.25213761"
                           y3="6.42847"
                           yFract="0.74835361"
                           z3="6.43832"
                           zFract="0.74950028"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.01068"
                           xFract="0.00124328"
                           y3="4.31693"
                           yFract="0.50254418"
                           z3="8.56988"
                           zFract="0.99764029"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.16681"
                           xFract="0.25224355"
                           y3="6.42663"
                           yFract="0.74813942"
                           z3="2.15569"
                           zFract="0.25094904"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00226"
                           xFract="0.00026309"
                           y3="0.00659"
                           yFract="0.00076716"
                           z3="4.2783"
                           zFract="0.49804717"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14945"
                           xFract="0.25022263"
                           y3="2.13556"
                           yFract="0.24860566"
                           z3="6.44571"
                           zFract="0.75036056"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.57045"
                           xFract="0.99770664"
                           y3="8.57561"
                           yFract="0.99830733"
                           z3="0.03279"
                           zFract="0.00381716"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.17507"
                           xFract="0.25320512"
                           y3="2.15293"
                           yFract="0.25062775"
                           z3="2.14545"
                           zFract="0.24975698"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.41936"
                           xFract="0.7472931"
                           y3="2.14351"
                           yFract="0.24953114"
                           z3="6.4325"
                           zFract="0.74882276"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.3115"
                           xFract="0.50191206"
                           y3="4.29955"
                           yFract="0.50052093"
                           z3="4.26548"
                           zFract="0.49655476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.09383"
                           xFract="0.12733537"
                           y3="1.10148"
                           yFract="0.12822593"
                           z3="3.22453"
                           zFract="0.37537527"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36326"
                           xFract="0.62434996"
                           y3="5.38196"
                           yFract="0.62652687"
                           z3="3.20614"
                           zFract="0.37323445"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52241"
                           xFract="0.87570179"
                           y3="5.37034"
                           yFract="0.62517416"
                           z3="1.06081"
                           zFract="0.12349144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50035"
                           xFract="0.87313374"
                           y3="3.21061"
                           yFract="0.37375481"
                           z3="3.19823"
                           zFract="0.37231363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.3865"
                           xFract="0.62705539"
                           y3="3.21331"
                           yFract="0.37406913"
                           z3="1.05902"
                           zFract="0.12328306"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52016"
                           xFract="0.87543987"
                           y3="1.08195"
                           yFract="0.1259524"
                           z3="1.09353"
                           zFract="0.12730045"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37729"
                           xFract="0.62598323"
                           y3="1.0587"
                           yFract="0.12324581"
                           z3="3.23827"
                           zFract="0.37697478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.35097"
                           xFract="0.62291925"
                           y3="7.52241"
                           yFract="0.87570179"
                           z3="1.06927"
                           zFract="0.12447629"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.53868"
                           xFract="0.87759582"
                           y3="7.51692"
                           yFract="0.87506269"
                           z3="3.24536"
                           zFract="0.37780014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2233"
                           xFract="0.37523209"
                           y3="7.50662"
                           yFract="0.87386364"
                           z3="7.53011"
                           zFract="0.87659817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07286"
                           xFract="0.12489421"
                           y3="7.48437"
                           yFract="0.87127347"
                           z3="5.36137"
                           zFract="0.62412994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19874"
                           xFract="0.372373"
                           y3="5.37804"
                           yFract="0.62607054"
                           z3="5.35668"
                           zFract="0.62358397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.0649"
                           xFract="0.12396756"
                           y3="5.3679"
                           yFract="0.62489012"
                           z3="7.50847"
                           zFract="0.874079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51816"
                           xFract="0.87520704"
                           y3="3.21871"
                           yFract="0.37469775"
                           z3="7.48123"
                           zFract="0.87090793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.3518"
                           xFract="0.62301588"
                           y3="3.2216"
                           yFract="0.37503418"
                           z3="5.37645"
                           zFract="0.62588544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22051"
                           xFract="0.37490729"
                           y3="7.51611"
                           yFract="0.8749684"
                           z3="3.22968"
                           zFract="0.3759748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07124"
                           xFract="0.12470562"
                           y3="7.50928"
                           yFract="0.8741733"
                           z3="1.07175"
                           zFract="0.12476499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2178"
                           xFract="0.37459182"
                           y3="5.35489"
                           yFract="0.62337559"
                           z3="1.09576"
                           zFract="0.12756005"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06981"
                           xFract="0.12453915"
                           y3="5.37453"
                           yFract="0.62566193"
                           z3="3.21836"
                           zFract="0.37465701"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36697"
                           xFract="0.62478185"
                           y3="5.36023"
                           yFract="0.62399723"
                           z3="7.54528"
                           zFract="0.87836415"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.52474"
                           xFract="0.87597303"
                           y3="5.37541"
                           yFract="0.62576437"
                           z3="5.38418"
                           zFract="0.62678531"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.20715"
                           xFract="0.37335203"
                           y3="3.2427"
                           yFract="0.37749049"
                           z3="7.5087"
                           zFract="0.87410578"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.08248"
                           xFract="0.12601409"
                           y3="3.20852"
                           yFract="0.37351151"
                           z3="5.37808"
                           zFract="0.62607519"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22655"
                           xFract="0.37561043"
                           y3="1.06368"
                           yFract="0.12382554"
                           z3="5.34547"
                           zFract="0.62227899"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08322"
                           xFract="0.12610024"
                           y3="1.07346"
                           yFract="0.12496405"
                           z3="7.54278"
                           zFract="0.87807311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36107"
                           xFract="0.62409502"
                           y3="7.55069"
                           yFract="0.87899394"
                           z3="5.37411"
                           zFract="0.62561304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51577"
                           xFract="0.87492882"
                           y3="7.51452"
                           yFract="0.8747833"
                           z3="7.50325"
                           zFract="0.87347133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.24609"
                           xFract="0.37788512"
                           y3="3.22081"
                           yFract="0.37494222"
                           z3="3.23452"
                           zFract="0.37653823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.0430"
                           xFract="0.12141813"
                           y3="3.23209"
                           yFract="0.37625535"
                           z3="1.05788"
                           zFract="0.12315035"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22466"
                           xFract="0.37539041"
                           y3="1.05761"
                           yFract="0.12311892"
                           z3="1.06179"
                           zFract="0.12360552"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36214"
                           xFract="0.62421958"
                           y3="1.07126"
                           yFract="0.12470795"
                           z3="7.52444"
                           zFract="0.87593811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.5352"
                           xFract="0.87719071"
                           y3="1.10129"
                           yFract="0.12820381"
                           z3="5.36128"
                           zFract="0.62411947"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.41773"
                           xFract="0.74710334"
                           y3="6.44485"
                           yFract="0.75026045"
                           z3="2.15133"
                           zFract="0.25044149"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29685"
                           xFract="0.50020662"
                           y3="4.28027"
                           yFract="0.4982765"
                           z3="0.0458"
                           zFract="0.00533169"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29371"
                           xFract="0.49984108"
                           y3="8.58827"
                           yFract="0.99978111"
                           z3="4.2478"
                           zFract="0.49449659"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.58436"
                           xFract="0.99932594"
                           y3="4.30877"
                           yFract="0.50159425"
                           z3="4.2947"
                           zFract="0.49995633"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.27183"
                           xFract="0.49729398"
                           y3="8.56615"
                           yFract="0.99720607"
                           z3="0.03036"
                           zFract="0.00353428"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.42319"
                           xFract="0.74773896"
                           y3="2.13525"
                           yFract="0.24856957"
                           z3="2.14651"
                           zFract="0.24988038"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.43907"
                           xFract="0.74958759"
                           y3="6.43483"
                           yFract="0.749094"
                           z3="6.45219"
                           zFract="0.75111492"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.17486"
                           xFract="0.25318067"
                           y3="6.42157"
                           yFract="0.74755037"
                           z3="6.43634"
                           zFract="0.74926978"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.01572"
                           xFract="0.00183"
                           y3="4.32759"
                           yFract="0.50378513"
                           z3="8.55979"
                           zFract="0.99646569"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.17622"
                           xFract="0.25333899"
                           y3="6.41887"
                           yFract="0.74723606"
                           z3="2.15971"
                           zFract="0.25141702"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00359"
                           xFract="0.00041792"
                           y3="0.00995"
                           yFract="0.0011583"
                           z3="4.27018"
                           zFract="0.4971019"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15049"
                           xFract="0.2503437"
                           y3="2.12954"
                           yFract="0.24790486"
                           z3="6.44725"
                           zFract="0.75053984"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.56072"
                           xFract="0.99657395"
                           y3="8.56849"
                           yFract="0.99747848"
                           z3="0.04884"
                           zFract="0.00568558"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.18862"
                           xFract="0.2547825"
                           y3="2.15574"
                           yFract="0.25095486"
                           z3="2.14428"
                           zFract="0.24962078"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.40789"
                           xFract="0.74595785"
                           y3="2.14146"
                           yFract="0.2492925"
                           z3="6.42753"
                           zFract="0.74824419"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.31958"
                           xFract="0.50285267"
                           y3="4.30189"
                           yFract="0.50079333"
                           z3="4.2511"
                           zFract="0.49488075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10052"
                           xFract="0.12811417"
                           y3="1.11072"
                           yFract="0.12930158"
                           z3="3.2256"
                           zFract="0.37549983"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36141"
                           xFract="0.6241346"
                           y3="5.38633"
                           yFract="0.6270356"
                           z3="3.20108"
                           zFract="0.3726454"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52436"
                           xFract="0.8759288"
                           y3="5.37089"
                           yFract="0.62523819"
                           z3="1.05654"
                           zFract="0.12299436"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.49508"
                           xFract="0.87252024"
                           y3="3.20711"
                           yFract="0.37334737"
                           z3="3.1906"
                           zFract="0.3714254"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.39241"
                           xFract="0.62774338"
                           y3="3.21061"
                           yFract="0.37375481"
                           z3="1.05413"
                           zFract="0.1227138"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52141"
                           xFract="0.87558538"
                           y3="1.08468"
                           yFract="0.1262702"
                           z3="1.10013"
                           zFract="0.12806877"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38016"
                           xFract="0.62631733"
                           y3="1.05374"
                           yFract="0.1226684"
                           z3="3.24386"
                           zFract="0.37762552"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.34508"
                           xFract="0.62223359"
                           y3="7.52434"
                           yFract="0.87592647"
                           z3="1.06784"
                           zFract="0.12430982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.5460"
                           xFract="0.87844796"
                           y3="7.5170"
                           yFract="0.875072"
                           z3="3.25326"
                           zFract="0.3787198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22394"
                           xFract="0.37530659"
                           y3="7.50334"
                           yFract="0.87348181"
                           z3="7.53466"
                           zFract="0.87712785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07254"
                           xFract="0.12485695"
                           y3="7.47374"
                           yFract="0.870036"
                           z3="5.35885"
                           zFract="0.62383658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19136"
                           xFract="0.37151387"
                           y3="5.38096"
                           yFract="0.62641046"
                           z3="5.35249"
                           zFract="0.6230962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.06204"
                           xFract="0.12363462"
                           y3="5.36767"
                           yFract="0.62486334"
                           z3="7.50574"
                           zFract="0.8737612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51877"
                           xFract="0.87527805"
                           y3="3.21787"
                           yFract="0.37459997"
                           z3="7.46954"
                           zFract="0.86954707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.34607"
                           xFract="0.62234883"
                           y3="3.22175"
                           yFract="0.37505165"
                           z3="5.37892"
                           zFract="0.62617298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2202"
                           xFract="0.37487121"
                           y3="7.51597"
                           yFract="0.8749521"
                           z3="3.23243"
                           zFract="0.37629493"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07048"
                           xFract="0.12461714"
                           y3="7.50683"
                           yFract="0.87388809"
                           z3="1.07117"
                           zFract="0.12469747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21666"
                           xFract="0.37445911"
                           y3="5.35021"
                           yFract="0.62283078"
                           z3="1.10306"
                           zFract="0.12840986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06848"
                           xFract="0.12438432"
                           y3="5.37641"
                           yFract="0.62588079"
                           z3="3.21739"
                           zFract="0.37454409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36635"
                           xFract="0.62470968"
                           y3="5.35736"
                           yFract="0.62366313"
                           z3="7.55491"
                           zFract="0.8794852"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.52753"
                           xFract="0.87629783"
                           y3="5.3776"
                           yFract="0.62601932"
                           z3="5.38928"
                           zFract="0.62737901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.20246"
                           xFract="0.37280605"
                           y3="3.24983"
                           yFract="0.37832051"
                           z3="7.50616"
                           zFract="0.87381009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.08534"
                           xFract="0.12634703"
                           y3="3.2043"
                           yFract="0.37302025"
                           z3="5.38111"
                           zFract="0.62642792"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22828"
                           xFract="0.37581182"
                           y3="1.06033"
                           yFract="0.12343556"
                           z3="5.3377"
                           zFract="0.62137446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08629"
                           xFract="0.12645762"
                           y3="1.07329"
                           yFract="0.12494426"
                           z3="7.55164"
                           zFract="0.87910453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35852"
                           xFract="0.62379817"
                           y3="7.56208"
                           yFract="0.88031987"
                           z3="5.3759"
                           zFract="0.62582142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51558"
                           xFract="0.8749067"
                           y3="7.51392"
                           yFract="0.87471345"
                           z3="7.49891"
                           zFract="0.8729661"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.25431"
                           xFract="0.37884203"
                           y3="3.22061"
                           yFract="0.37491894"
                           z3="3.23887"
                           zFract="0.37704463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.03284"
                           xFract="0.12023538"
                           y3="3.23561"
                           yFract="0.37666512"
                           z3="1.05267"
                           zFract="0.12254384"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22571"
                           xFract="0.37551264"
                           y3="1.05229"
                           yFract="0.1224996"
                           z3="1.05786"
                           zFract="0.12314802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35985"
                           xFract="0.623953"
                           y3="1.07036"
                           yFract="0.12460318"
                           z3="7.52718"
                           zFract="0.87625708"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.54147"
                           xFract="0.87792061"
                           y3="1.11045"
                           yFract="0.12927015"
                           z3="5.35875"
                           zFract="0.62382494"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.4100"
                           xFract="0.74620348"
                           y3="6.44584"
                           yFract="0.7503757"
                           z3="2.15246"
                           zFract="0.25057303"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29726"
                           xFract="0.50025435"
                           y3="4.27544"
                           yFract="0.49771423"
                           z3="0.06057"
                           zFract="0.0070511"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29322"
                           xFract="0.49978404"
                           y3="8.58763"
                           yFract="0.99970661"
                           z3="4.23265"
                           zFract="0.49273294"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.5824"
                           xFract="0.99909777"
                           y3="4.31296"
                           yFract="0.50208202"
                           z3="4.29454"
                           zFract="0.4999377"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.26436"
                           xFract="0.49642438"
                           y3="8.55843"
                           yFract="0.99630737"
                           z3="0.03988"
                           zFract="0.00464253"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.41675"
                           xFract="0.74698926"
                           y3="2.13113"
                           yFract="0.24808996"
                           z3="2.1462"
                           zFract="0.24984429"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.43759"
                           xFract="0.7494153"
                           y3="6.43236"
                           yFract="0.74880646"
                           z3="6.45525"
                           zFract="0.75147114"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.18355"
                           xFract="0.25419229"
                           y3="6.41489"
                           yFract="0.74677273"
                           z3="6.43457"
                           zFract="0.74906373"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.02043"
                           xFract="0.00237831"
                           y3="4.33793"
                           yFract="0.50498884"
                           z3="8.54978"
                           zFract="0.9953004"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.18534"
                           xFract="0.25440067"
                           y3="6.41137"
                           yFract="0.74636296"
                           z3="2.16367"
                           zFract="0.25187802"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00516"
                           xFract="0.00060069"
                           y3="0.01341"
                           yFract="0.00156109"
                           z3="4.26236"
                           zFract="0.49619155"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15162"
                           xFract="0.25047525"
                           y3="2.12351"
                           yFract="0.24720289"
                           z3="6.44876"
                           zFract="0.75071562"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.55113"
                           xFract="0.99545756"
                           y3="8.56154"
                           yFract="0.99666941"
                           z3="0.06452"
                           zFract="0.00751093"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.20191"
                           xFract="0.25632963"
                           y3="2.15868"
                           yFract="0.25129712"
                           z3="2.14297"
                           zFract="0.24946828"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.39663"
                           xFract="0.74464704"
                           y3="2.13938"
                           yFract="0.24905036"
                           z3="6.42265"
                           zFract="0.74767609"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.32751"
                           xFract="0.50377582"
                           y3="4.30434"
                           yFract="0.50107855"
                           z3="4.2372"
                           zFract="0.49326262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.10723"
                           xFract="0.1288953"
                           y3="1.11996"
                           yFract="0.13037723"
                           z3="3.22666"
                           zFract="0.37562323"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35957"
                           xFract="0.6239204"
                           y3="5.39071"
                           yFract="0.62754548"
                           z3="3.19601"
                           zFract="0.37205519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52628"
                           xFract="0.87615231"
                           y3="5.37148"
                           yFract="0.62530687"
                           z3="1.05231"
                           zFract="0.12250193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.48987"
                           xFract="0.87191373"
                           y3="3.20367"
                           yFract="0.37294691"
                           z3="3.18303"
                           zFract="0.37054416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.39834"
                           xFract="0.62843371"
                           y3="3.20788"
                           yFract="0.37343701"
                           z3="1.04927"
                           zFract="0.12214804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52264"
                           xFract="0.87572857"
                           y3="1.08742"
                           yFract="0.12658917"
                           z3="1.10673"
                           zFract="0.12883709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38308"
                           xFract="0.62665726"
                           y3="1.04883"
                           yFract="0.12209682"
                           z3="3.24938"
                           zFract="0.37826812"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.33924"
                           xFract="0.62155374"
                           y3="7.52621"
                           yFract="0.87614416"
                           z3="1.06647"
                           zFract="0.12415033"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.55322"
                           xFract="0.87928846"
                           y3="7.51698"
                           yFract="0.87506967"
                           z3="3.26108"
                           zFract="0.37963015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22456"
                           xFract="0.37537877"
                           y3="7.50003"
                           yFract="0.87309648"
                           z3="7.53918"
                           zFract="0.87765403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07219"
                           xFract="0.12481621"
                           y3="7.46314"
                           yFract="0.86880203"
                           z3="5.3563"
                           zFract="0.62353973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.18411"
                           xFract="0.37066988"
                           y3="5.38377"
                           yFract="0.62673758"
                           z3="5.34818"
                           zFract="0.62259446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.05928"
                           xFract="0.12331333"
                           y3="5.36753"
                           yFract="0.62484704"
                           z3="7.50293"
                           zFract="0.87343408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5194"
                           xFract="0.87535139"
                           y3="3.21706"
                           yFract="0.37450567"
                           z3="7.45786"
                           zFract="0.86818737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.3403"
                           xFract="0.62167713"
                           y3="3.22195"
                           yFract="0.37507493"
                           z3="5.38135"
                           zFract="0.62645586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21985"
                           xFract="0.37483046"
                           y3="7.51577"
                           yFract="0.87492882"
                           z3="3.23512"
                           zFract="0.37660808"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06979"
                           xFract="0.12453682"
                           y3="7.5043"
                           yFract="0.87359357"
                           z3="1.07066"
                           zFract="0.1246381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21556"
                           xFract="0.37433105"
                           y3="5.34549"
                           yFract="0.62228131"
                           z3="1.11033"
                           zFract="0.12925618"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06713"
                           xFract="0.12422716"
                           y3="5.37829"
                           yFract="0.62609964"
                           z3="3.21644"
                           zFract="0.3744335"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36573"
                           xFract="0.6246375"
                           y3="5.3545"
                           yFract="0.62333019"
                           z3="7.56454"
                           zFract="0.88060625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.53032"
                           xFract="0.87662262"
                           y3="5.37978"
                           yFract="0.6262731"
                           z3="5.39437"
                           zFract="0.62797155"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.1978"
                           xFract="0.37226357"
                           y3="3.25697"
                           yFract="0.37915169"
                           z3="7.50365"
                           zFract="0.8735179"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.08814"
                           xFract="0.12667299"
                           y3="3.20012"
                           yFract="0.37253365"
                           z3="5.38409"
                           zFract="0.62677483"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22999"
                           xFract="0.37601088"
                           y3="1.0570"
                           yFract="0.12304791"
                           z3="5.32994"
                           zFract="0.6204711"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.08931"
                           xFract="0.12680919"
                           y3="1.07307"
                           yFract="0.12491865"
                           z3="7.56056"
                           zFract="0.88014293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3560"
                           xFract="0.62350481"
                           y3="7.57344"
                           yFract="0.88164232"
                           z3="5.37772"
                           zFract="0.62603329"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51541"
                           xFract="0.87488691"
                           y3="7.51334"
                           yFract="0.87464593"
                           z3="7.49459"
                           zFract="0.8724632"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.2625"
                           xFract="0.37979545"
                           y3="3.22037"
                           yFract="0.374891"
                           z3="3.24319"
                           zFract="0.37754753"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.02275"
                           xFract="0.11906078"
                           y3="3.23906"
                           yFract="0.37706674"
                           z3="1.04751"
                           zFract="0.12194315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2267"
                           xFract="0.37562789"
                           y3="1.04703"
                           yFract="0.12188727"
                           z3="1.05398"
                           zFract="0.12269634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35752"
                           xFract="0.62368176"
                           y3="1.06942"
                           yFract="0.12449375"
                           z3="7.52995"
                           zFract="0.87657954"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.54773"
                           xFract="0.87864936"
                           y3="1.11959"
                           yFract="0.13033416"
                           z3="5.35621"
                           zFract="0.62352926"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.40275"
                           xFract="0.74535949"
                           y3="6.44705"
                           yFract="0.75051656"
                           z3="2.15348"
                           zFract="0.25069177"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29751"
                           xFract="0.50028345"
                           y3="4.27071"
                           yFract="0.4971636"
                           z3="0.07491"
                           zFract="0.00872045"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29272"
                           xFract="0.49972583"
                           y3="8.58697"
                           yFract="0.99962978"
                           z3="4.21803"
                           zFract="0.49103099"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.58044"
                           xFract="0.9988696"
                           y3="4.31683"
                           yFract="0.50253254"
                           z3="4.29433"
                           zFract="0.49991326"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.25712"
                           xFract="0.49558155"
                           y3="8.55094"
                           yFract="0.99543544"
                           z3="0.04892"
                           zFract="0.00569489"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.41033"
                           xFract="0.74624189"
                           y3="2.12698"
                           yFract="0.24760684"
                           z3="2.14592"
                           zFract="0.2498117"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.43588"
                           xFract="0.74921623"
                           y3="6.4300"
                           yFract="0.74853173"
                           z3="6.45822"
                           zFract="0.75181688"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.19188"
                           xFract="0.25516201"
                           y3="6.4085"
                           yFract="0.74602886"
                           z3="6.43308"
                           zFract="0.74889028"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.02466"
                           xFract="0.00287073"
                           y3="4.34785"
                           yFract="0.50614365"
                           z3="8.53989"
                           zFract="0.99414908"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.19411"
                           xFract="0.25542161"
                           y3="6.40422"
                           yFract="0.74553061"
                           z3="2.16755"
                           zFract="0.2523297"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00704"
                           xFract="0.00081954"
                           y3="0.01701"
                           yFract="0.00198017"
                           z3="4.25496"
                           zFract="0.4953301"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15286"
                           xFract="0.2506196"
                           y3="2.11744"
                           yFract="0.24649627"
                           z3="6.45025"
                           zFract="0.75088908"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.5417"
                           xFract="0.99435979"
                           y3="8.55479"
                           yFract="0.99588363"
                           z3="0.0797"
                           zFract="0.00927807"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.21489"
                           xFract="0.25784066"
                           y3="2.16177"
                           yFract="0.25165683"
                           z3="2.14149"
                           zFract="0.24929599"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.38561"
                           xFract="0.74336418"
                           y3="2.13725"
                           yFract="0.2488024"
                           z3="6.4179"
                           zFract="0.74712314"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.33525"
                           xFract="0.50467685"
                           y3="4.30692"
                           yFract="0.50137889"
                           z3="4.22393"
                           zFract="0.49171782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.11394"
                           xFract="0.12967643"
                           y3="1.12921"
                           yFract="0.13145404"
                           z3="3.2277"
                           zFract="0.3757443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35774"
                           xFract="0.62370737"
                           y3="5.3951"
                           yFract="0.62805653"
                           z3="3.19094"
                           zFract="0.37146498"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52814"
                           xFract="0.87636884"
                           y3="5.37212"
                           yFract="0.62538138"
                           z3="1.04812"
                           zFract="0.12201416"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.48473"
                           xFract="0.87131537"
                           y3="3.20031"
                           yFract="0.37255576"
                           z3="3.17552"
                           zFract="0.3696699"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.40431"
                           xFract="0.62912869"
                           y3="3.20512"
                           yFract="0.37311571"
                           z3="1.04443"
                           zFract="0.1215846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52387"
                           xFract="0.87587176"
                           y3="1.09016"
                           yFract="0.12690814"
                           z3="1.11334"
                           zFract="0.12960658"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38607"
                           xFract="0.62700533"
                           y3="1.04399"
                           yFract="0.12153338"
                           z3="3.25484"
                           zFract="0.37890373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.33348"
                           xFract="0.6208832"
                           y3="7.52801"
                           yFract="0.8763537"
                           z3="1.06517"
                           zFract="0.12399899"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.56032"
                           xFract="0.88011499"
                           y3="7.51686"
                           yFract="0.8750557"
                           z3="3.26878"
                           zFract="0.38052652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22514"
                           xFract="0.37544628"
                           y3="7.49668"
                           yFract="0.8727065"
                           z3="7.54367"
                           zFract="0.87817672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07182"
                           xFract="0.12477314"
                           y3="7.45257"
                           yFract="0.86757155"
                           z3="5.35372"
                           zFract="0.62323939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1770"
                           xFract="0.36984219"
                           y3="5.38643"
                           yFract="0.62704724"
                           z3="5.34373"
                           zFract="0.62207643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.05663"
                           xFract="0.12300483"
                           y3="5.36748"
                           yFract="0.62484122"
                           z3="7.50001"
                           zFract="0.87309416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52004"
                           xFract="0.8754259"
                           y3="3.21627"
                           yFract="0.37441371"
                           z3="7.4462"
                           zFract="0.86683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.33448"
                           xFract="0.62099961"
                           y3="3.2222"
                           yFract="0.37510403"
                           z3="5.38373"
                           zFract="0.62673292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21944"
                           xFract="0.37478273"
                           y3="7.51551"
                           yFract="0.87489855"
                           z3="3.23776"
                           zFract="0.37691541"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06918"
                           xFract="0.12446581"
                           y3="7.50169"
                           yFract="0.87328973"
                           z3="1.07023"
                           zFract="0.12458804"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2145"
                           xFract="0.37420766"
                           y3="5.34073"
                           yFract="0.62172719"
                           z3="1.11758"
                           zFract="0.13010017"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06578"
                           xFract="0.12407001"
                           y3="5.38015"
                           yFract="0.62631617"
                           z3="3.21549"
                           zFract="0.3743229"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36511"
                           xFract="0.62456533"
                           y3="5.35162"
                           yFract="0.62299492"
                           z3="7.57418"
                           zFract="0.88172846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.53311"
                           xFract="0.87694741"
                           y3="5.38197"
                           yFract="0.62652804"
                           z3="5.39946"
                           zFract="0.62856409"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.19315"
                           xFract="0.37172225"
                           y3="3.26413"
                           yFract="0.3799852"
                           z3="7.50116"
                           zFract="0.87322803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.0909"
                           xFract="0.12699429"
                           y3="3.19598"
                           yFract="0.3720517"
                           z3="5.38703"
                           zFract="0.62711709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23169"
                           xFract="0.37620879"
                           y3="1.05368"
                           yFract="0.12266142"
                           z3="5.3222"
                           zFract="0.61957007"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09226"
                           xFract="0.12715261"
                           y3="1.07278"
                           yFract="0.12488489"
                           z3="7.56955"
                           zFract="0.88118947"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35351"
                           xFract="0.62321494"
                           y3="7.58476"
                           yFract="0.88296011"
                           z3="5.37957"
                           zFract="0.62624865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51525"
                           xFract="0.87486828"
                           y3="7.51279"
                           yFract="0.87458191"
                           z3="7.49031"
                           zFract="0.87196496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.27064"
                           xFract="0.38074305"
                           y3="3.22008"
                           yFract="0.37485724"
                           z3="3.24745"
                           zFract="0.37804344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.01274"
                           xFract="0.11789549"
                           y3="3.24245"
                           yFract="0.37746138"
                           z3="1.04243"
                           zFract="0.12135178"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22761"
                           xFract="0.37573382"
                           y3="1.04183"
                           yFract="0.12128193"
                           z3="1.05017"
                           zFract="0.12225281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35513"
                           xFract="0.62340353"
                           y3="1.06842"
                           yFract="0.12437734"
                           z3="7.53276"
                           zFract="0.87690666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.5540"
                           xFract="0.87937926"
                           y3="1.12873"
                           yFract="0.13139817"
                           z3="5.35366"
                           zFract="0.6232324"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.39607"
                           xFract="0.74458185"
                           y3="6.44852"
                           yFract="0.75068768"
                           z3="2.15434"
                           zFract="0.25079189"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29755"
                           xFract="0.5002881"
                           y3="4.2661"
                           yFract="0.49662694"
                           z3="0.08874"
                           zFract="0.01033044"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29218"
                           xFract="0.49966297"
                           y3="8.58628"
                           yFract="0.99954945"
                           z3="4.20404"
                           zFract="0.48940238"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.57845"
                           xFract="0.99863794"
                           y3="4.32035"
                           yFract="0.50294231"
                           z3="4.29409"
                           zFract="0.49988532"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.25015"
                           xFract="0.49477016"
                           y3="8.54372"
                           yFract="0.99459494"
                           z3="0.05734"
                           zFract="0.00667509"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.40394"
                           xFract="0.74549802"
                           y3="2.1228"
                           yFract="0.24712024"
                           z3="2.14567"
                           zFract="0.24978259"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.43387"
                           xFract="0.74898224"
                           y3="6.42775"
                           yFract="0.7482698"
                           z3="6.46106"
                           zFract="0.75214749"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.19978"
                           xFract="0.25608167"
                           y3="6.40246"
                           yFract="0.74532573"
                           z3="6.43194"
                           zFract="0.74875757"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.02832"
                           xFract="0.0032968"
                           y3="4.35726"
                           yFract="0.50723909"
                           z3="8.53014"
                           zFract="0.99301406"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.20244"
                           xFract="0.25639132"
                           y3="6.39748"
                           yFract="0.74474599"
                           z3="2.17137"
                           zFract="0.25277439"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00932"
                           xFract="0.00108496"
                           y3="0.02078"
                           yFract="0.00241905"
                           z3="4.24804"
                           zFract="0.49452453"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15425"
                           xFract="0.25078141"
                           y3="2.11133"
                           yFract="0.24578499"
                           z3="6.4517"
                           zFract="0.75105787"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.53246"
                           xFract="0.99328414"
                           y3="8.54828"
                           yFract="0.99512578"
                           z3="0.0943"
                           zFract="0.01097769"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.22749"
                           xFract="0.25930745"
                           y3="2.16504"
                           yFract="0.2520375"
                           z3="2.1398"
                           zFract="0.24909925"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.37491"
                           xFract="0.74211857"
                           y3="2.13504"
                           yFract="0.24854513"
                           z3="6.41331"
                           zFract="0.7465888"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.34277"
                           xFract="0.50555227"
                           y3="4.30964"
                           yFract="0.50169553"
                           z3="4.21144"
                           zFract="0.49026383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12068"
                           xFract="0.13046105"
                           y3="1.13847"
                           yFract="0.13253202"
                           z3="3.22874"
                           zFract="0.37586537"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35593"
                           xFract="0.62349666"
                           y3="5.39951"
                           yFract="0.62856991"
                           z3="3.18585"
                           zFract="0.37087244"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52994"
                           xFract="0.87657838"
                           y3="5.37281"
                           yFract="0.6254617"
                           z3="1.04399"
                           zFract="0.12153338"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.47967"
                           xFract="0.87072633"
                           y3="3.19701"
                           yFract="0.3721716"
                           z3="3.16807"
                           zFract="0.36880263"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.41031"
                           xFract="0.62982717"
                           y3="3.2023"
                           yFract="0.37278743"
                           z3="1.03963"
                           zFract="0.12102582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52508"
                           xFract="0.87601261"
                           y3="1.09292"
                           yFract="0.12722944"
                           z3="1.11998"
                           zFract="0.13037956"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38914"
                           xFract="0.62736272"
                           y3="1.03922"
                           yFract="0.12097809"
                           z3="3.26022"
                           zFract="0.37953003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.3278"
                           xFract="0.62022198"
                           y3="7.5297"
                           yFract="0.87655044"
                           z3="1.06397"
                           zFract="0.1238593"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.56729"
                           xFract="0.88092638"
                           y3="7.51661"
                           yFract="0.8750266"
                           z3="3.27636"
                           zFract="0.38140893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2257"
                           xFract="0.37551148"
                           y3="7.4933"
                           yFract="0.87231303"
                           z3="7.54812"
                           zFract="0.87869476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07142"
                           xFract="0.12472657"
                           y3="7.44203"
                           yFract="0.86634457"
                           z3="5.35111"
                           zFract="0.62293555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.17006"
                           xFract="0.36903429"
                           y3="5.38894"
                           yFract="0.62733943"
                           z3="5.3391"
                           zFract="0.62153744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.05411"
                           xFract="0.12271147"
                           y3="5.36755"
                           yFract="0.62484937"
                           z3="7.49696"
                           zFract="0.8727391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5207"
                           xFract="0.87550273"
                           y3="3.21551"
                           yFract="0.37432523"
                           z3="7.43454"
                           zFract="0.86547264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.3286"
                           xFract="0.62031511"
                           y3="3.22251"
                           yFract="0.37514012"
                           z3="5.38604"
                           zFract="0.62700184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21896"
                           xFract="0.37472686"
                           y3="7.51518"
                           yFract="0.87486013"
                           z3="3.24034"
                           zFract="0.37721575"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06866"
                           xFract="0.12440527"
                           y3="7.49898"
                           yFract="0.87297425"
                           z3="1.0699"
                           zFract="0.12454963"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21349"
                           xFract="0.37409008"
                           y3="5.33592"
                           yFract="0.62116725"
                           z3="1.1248"
                           zFract="0.13094067"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0644"
                           xFract="0.12390936"
                           y3="5.38199"
                           yFract="0.62653037"
                           z3="3.21456"
                           zFract="0.37421464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3645"
                           xFract="0.62449431"
                           y3="5.34875"
                           yFract="0.62266082"
                           z3="7.58384"
                           zFract="0.88285301"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.53591"
                           xFract="0.87727336"
                           y3="5.38415"
                           yFract="0.62678182"
                           z3="5.40454"
                           zFract="0.62915547"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.18853"
                           xFract="0.37118443"
                           y3="3.2713"
                           yFract="0.38081988"
                           z3="7.49869"
                           zFract="0.87294049"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.0936"
                           xFract="0.1273086"
                           y3="3.19189"
                           yFract="0.37157557"
                           z3="5.38991"
                           zFract="0.62745235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23337"
                           xFract="0.37640436"
                           y3="1.05038"
                           yFract="0.12227726"
                           z3="5.31446"
                           zFract="0.61866904"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09514"
                           xFract="0.12748787"
                           y3="1.07243"
                           yFract="0.12484415"
                           z3="7.57862"
                           zFract="0.88224533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35105"
                           xFract="0.62292857"
                           y3="7.59604"
                           yFract="0.88427324"
                           z3="5.38146"
                           zFract="0.62646867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51512"
                           xFract="0.87485315"
                           y3="7.51226"
                           yFract="0.87452021"
                           z3="7.48607"
                           zFract="0.87147137"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.27875"
                           xFract="0.38168715"
                           y3="3.21974"
                           yFract="0.37481766"
                           z3="3.25166"
                           zFract="0.37853354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="1.00281"
                           xFract="0.11673952"
                           y3="3.24575"
                           yFract="0.37784554"
                           z3="1.03742"
                           zFract="0.12076855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22844"
                           xFract="0.37583045"
                           y3="1.03672"
                           yFract="0.12068706"
                           z3="1.04645"
                           zFract="0.12181975"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35267"
                           xFract="0.62311716"
                           y3="1.06736"
                           yFract="0.12425394"
                           z3="7.53563"
                           zFract="0.87724077"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.56027"
                           xFract="0.88010917"
                           y3="1.13786"
                           yFract="0.13246101"
                           z3="5.3511"
                           zFract="0.62293439"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.39005"
                           xFract="0.74388105"
                           y3="6.4503"
                           yFract="0.7508949"
                           z3="2.15501"
                           zFract="0.25086988"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29736"
                           xFract="0.50026599"
                           y3="4.26162"
                           yFract="0.49610541"
                           z3="0.10198"
                           zFract="0.01187174"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.2916"
                           xFract="0.49959545"
                           y3="8.58555"
                           yFract="0.99946447"
                           z3="4.1908"
                           zFract="0.48786108"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.57645"
                           xFract="0.99840512"
                           y3="4.32344"
                           yFract="0.50330202"
                           z3="4.2938"
                           zFract="0.49985156"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.24348"
                           xFract="0.49399369"
                           y3="8.5368"
                           yFract="0.99378937"
                           z3="0.06504"
                           zFract="0.00757146"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.39759"
                           xFract="0.7447588"
                           y3="2.11859"
                           yFract="0.24663014"
                           z3="2.14546"
                           zFract="0.24975815"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.43153"
                           xFract="0.74870984"
                           y3="6.42563"
                           yFract="0.748023"
                           z3="6.46378"
                           zFract="0.75246414"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20716"
                           xFract="0.25694079"
                           y3="6.39685"
                           yFract="0.74467265"
                           z3="6.43124"
                           zFract="0.74867608"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0313"
                           xFract="0.00364371"
                           y3="4.36604"
                           yFract="0.50826119"
                           z3="8.52059"
                           zFract="0.99190232"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.21025"
                           xFract="0.2573005"
                           y3="6.39123"
                           yFract="0.74401842"
                           z3="2.17512"
                           zFract="0.25321094"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01204"
                           xFract="0.00140161"
                           y3="0.02477"
                           yFract="0.00288354"
                           z3="4.24169"
                           zFract="0.49378531"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1558"
                           xFract="0.25096185"
                           y3="2.10518"
                           yFract="0.24506905"
                           z3="6.45312"
                           zFract="0.75122318"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.52342"
                           xFract="0.99223177"
                           y3="8.54203"
                           yFract="0.9943982"
                           z3="0.10823"
                           zFract="0.01259931"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.23967"
                           xFract="0.26072536"
                           y3="2.16851"
                           yFract="0.25244145"
                           z3="2.13788"
                           zFract="0.24887574"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.36456"
                           xFract="0.7409137"
                           y3="2.13275"
                           yFract="0.24827854"
                           z3="6.40889"
                           zFract="0.74607426"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.35004"
                           xFract="0.50639859"
                           y3="4.31252"
                           yFract="0.5020308"
                           z3="4.19983"
                           zFract="0.48891229"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.12746"
                           xFract="0.13125032"
                           y3="1.14776"
                           yFract="0.13361349"
                           z3="3.22977"
                           zFract="0.37598527"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35413"
                           xFract="0.62328712"
                           y3="5.40393"
                           yFract="0.62908445"
                           z3="3.18073"
                           zFract="0.37027641"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53168"
                           xFract="0.87678094"
                           y3="5.37356"
                           yFract="0.62554901"
                           z3="1.03991"
                           zFract="0.12105842"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4747"
                           xFract="0.87014776"
                           y3="3.19381"
                           yFract="0.37179908"
                           z3="3.16069"
                           zFract="0.36794351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.41637"
                           xFract="0.63053263"
                           y3="3.19943"
                           yFract="0.37245332"
                           z3="1.03486"
                           zFract="0.12047054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52627"
                           xFract="0.87615115"
                           y3="1.09569"
                           yFract="0.1275519"
                           z3="1.12663"
                           zFract="0.1311537"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.39232"
                           xFract="0.62773291"
                           y3="1.03454"
                           yFract="0.12043328"
                           z3="3.26551"
                           zFract="0.38014585"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.32222"
                           xFract="0.6195724"
                           y3="7.53129"
                           yFract="0.87673554"
                           z3="1.06288"
                           zFract="0.12373241"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.57413"
                           xFract="0.88172264"
                           y3="7.51622"
                           yFract="0.8749812"
                           z3="3.28382"
                           zFract="0.38227736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22622"
                           xFract="0.37557201"
                           y3="7.48986"
                           yFract="0.87191257"
                           z3="7.55254"
                           zFract="0.8792093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07099"
                           xFract="0.12467652"
                           y3="7.43152"
                           yFract="0.86512107"
                           z3="5.34845"
                           zFract="0.62262589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1633"
                           xFract="0.36824734"
                           y3="5.39125"
                           yFract="0.62760835"
                           z3="5.33427"
                           zFract="0.62097517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.05175"
                           xFract="0.12243674"
                           y3="5.36776"
                           yFract="0.62487382"
                           z3="7.49375"
                           zFract="0.87236541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52138"
                           xFract="0.87558189"
                           y3="3.21477"
                           yFract="0.37423909"
                           z3="7.42289"
                           zFract="0.86411643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.32263"
                           xFract="0.61962013"
                           y3="3.2229"
                           yFract="0.37518552"
                           z3="5.38827"
                           zFract="0.62726144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21841"
                           xFract="0.37466283"
                           y3="7.51476"
                           yFract="0.87481124"
                           z3="3.24285"
                           zFract="0.37750795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06824"
                           xFract="0.12435638"
                           y3="7.49615"
                           yFract="0.8726448"
                           z3="1.06968"
                           zFract="0.12452401"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21252"
                           xFract="0.37397716"
                           y3="5.33104"
                           yFract="0.62059916"
                           z3="1.13199"
                           zFract="0.13177767"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06301"
                           xFract="0.12374754"
                           y3="5.38382"
                           yFract="0.6267434"
                           z3="3.21365"
                           zFract="0.37410871"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36389"
                           xFract="0.6244233"
                           y3="5.34587"
                           yFract="0.62232555"
                           z3="7.59351"
                           zFract="0.88397872"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.53872"
                           xFract="0.87760048"
                           y3="5.38633"
                           yFract="0.6270356"
                           z3="5.40962"
                           zFract="0.62974684"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.18394"
                           xFract="0.37065009"
                           y3="3.27849"
                           yFract="0.38165689"
                           z3="7.49625"
                           zFract="0.87265645"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.09624"
                           xFract="0.12761593"
                           y3="3.18784"
                           yFract="0.3711041"
                           z3="5.39272"
                           zFract="0.62777947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23502"
                           xFract="0.37659644"
                           y3="1.04709"
                           yFract="0.12189426"
                           z3="5.30673"
                           zFract="0.61776917"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09794"
                           xFract="0.12781383"
                           y3="1.0720"
                           yFract="0.12479409"
                           z3="7.58779"
                           zFract="0.88331284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34864"
                           xFract="0.62264801"
                           y3="7.60729"
                           yFract="0.88558288"
                           z3="5.3834"
                           zFract="0.62669451"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51502"
                           xFract="0.87484151"
                           y3="7.51177"
                           yFract="0.87446317"
                           z3="7.48187"
                           zFract="0.87098244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.28681"
                           xFract="0.38262544"
                           y3="3.21934"
                           yFract="0.37477109"
                           z3="3.2558"
                           zFract="0.37901549"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.99297"
                           xFract="0.11559402"
                           y3="3.24898"
                           yFract="0.37822156"
                           z3="1.03249"
                           zFract="0.12019464"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22916"
                           xFract="0.37591426"
                           y3="1.0317"
                           yFract="0.12010267"
                           z3="1.04282"
                           zFract="0.12139718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35015"
                           xFract="0.6228238"
                           y3="1.06623"
                           yFract="0.12412239"
                           z3="7.53855"
                           zFract="0.87758069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.56655"
                           xFract="0.88084024"
                           y3="1.1470"
                           yFract="0.13352502"
                           z3="5.34852"
                           zFract="0.62263404"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.3848"
                           xFract="0.74326988"
                           y3="6.45243"
                           yFract="0.75114286"
                           z3="2.15545"
                           zFract="0.25092111"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.2969"
                           xFract="0.50021244"
                           y3="4.2573"
                           yFract="0.49560251"
                           z3="0.11457"
                           zFract="0.01333737"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29098"
                           xFract="0.49952328"
                           y3="8.58478"
                           yFract="0.99937483"
                           z3="4.17841"
                           zFract="0.48641873"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.57442"
                           xFract="0.9981688"
                           y3="4.32606"
                           yFract="0.50360702"
                           z3="4.29345"
                           zFract="0.49981081"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.23714"
                           xFract="0.49325563"
                           y3="8.53021"
                           yFract="0.99302221"
                           z3="0.07193"
                           zFract="0.00837354"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.39126"
                           xFract="0.74402191"
                           y3="2.11434"
                           yFract="0.24613539"
                           z3="2.1453"
                           zFract="0.24973952"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.42881"
                           xFract="0.74839319"
                           y3="6.42366"
                           yFract="0.74779367"
                           z3="6.46634"
                           zFract="0.75276215"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21395"
                           xFract="0.25773123"
                           y3="6.39174"
                           yFract="0.74407779"
                           z3="6.43105"
                           zFract="0.74865396"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.03349"
                           xFract="0.00389865"
                           y3="4.37412"
                           yFract="0.5092018"
                           z3="8.51128"
                           zFract="0.99081852"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.21749"
                           xFract="0.25814333"
                           y3="6.38553"
                           yFract="0.74335487"
                           z3="2.17881"
                           zFract="0.2536405"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01529"
                           xFract="0.00177995"
                           y3="0.02903"
                           yFract="0.00337945"
                           z3="4.23597"
                           zFract="0.49311943"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15754"
                           xFract="0.25116441"
                           y3="2.09896"
                           yFract="0.24434497"
                           z3="6.45451"
                           zFract="0.75138499"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.51458"
                           xFract="0.99120268"
                           y3="8.53604"
                           yFract="0.99370089"
                           z3="0.12143"
                           zFract="0.01413596"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.2514"
                           xFract="0.26209087"
                           y3="2.17219"
                           yFract="0.25286985"
                           z3="2.1357"
                           zFract="0.24862196"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.35461"
                           xFract="0.73975539"
                           y3="2.13036"
                           yFract="0.24800032"
                           z3="6.40467"
                           zFract="0.745583"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.35705"
                           xFract="0.50721464"
                           y3="4.31557"
                           yFract="0.50238586"
                           z3="4.18923"
                           zFract="0.48767831"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.13427"
                           xFract="0.13204309"
                           y3="1.1571"
                           yFract="0.13470079"
                           z3="3.23078"
                           zFract="0.37610285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35235"
                           xFract="0.6230799"
                           y3="5.40838"
                           yFract="0.62960249"
                           z3="3.17559"
                           zFract="0.36967805"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53335"
                           xFract="0.87697535"
                           y3="5.37438"
                           yFract="0.62564447"
                           z3="1.03588"
                           zFract="0.12058928"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.46981"
                           xFract="0.8695785"
                           y3="3.1907"
                           yFract="0.37143704"
                           z3="3.15338"
                           zFract="0.36709253"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4225"
                           xFract="0.63124623"
                           y3="3.1965"
                           yFract="0.37211223"
                           z3="1.03011"
                           zFract="0.11991758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52746"
                           xFract="0.87628968"
                           y3="1.09848"
                           yFract="0.12787669"
                           z3="1.13332"
                           zFract="0.1319325"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.39562"
                           xFract="0.62811707"
                           y3="1.02995"
                           yFract="0.11989895"
                           z3="3.27071"
                           zFract="0.3807512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.31674"
                           xFract="0.61893446"
                           y3="7.53275"
                           yFract="0.8769055"
                           z3="1.0619"
                           zFract="0.12361833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.58081"
                           xFract="0.88250028"
                           y3="7.51567"
                           yFract="0.87491717"
                           z3="3.29114"
                           zFract="0.3831295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2267"
                           xFract="0.37562789"
                           y3="7.48635"
                           yFract="0.87150396"
                           z3="7.55692"
                           zFract="0.87971919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07052"
                           xFract="0.1246218"
                           y3="7.42102"
                           yFract="0.86389874"
                           z3="5.34574"
                           zFract="0.62231042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.15674"
                           xFract="0.36748368"
                           y3="5.39337"
                           yFract="0.62785514"
                           z3="5.32921"
                           zFract="0.62038612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04957"
                           xFract="0.12218296"
                           y3="5.36814"
                           yFract="0.62491806"
                           z3="7.49036"
                           zFract="0.87197078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52208"
                           xFract="0.87566338"
                           y3="3.21407"
                           yFract="0.3741576"
                           z3="7.41122"
                           zFract="0.8627579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.31657"
                           xFract="0.61891467"
                           y3="3.22337"
                           yFract="0.37524023"
                           z3="5.39042"
                           zFract="0.62751172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21776"
                           xFract="0.37458716"
                           y3="7.51423"
                           yFract="0.87474954"
                           z3="3.24528"
                           zFract="0.37779083"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06794"
                           xFract="0.12432146"
                           y3="7.4932"
                           yFract="0.87230139"
                           z3="1.06958"
                           zFract="0.12451237"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21162"
                           xFract="0.37387239"
                           y3="5.32608"
                           yFract="0.62002175"
                           z3="1.13916"
                           zFract="0.13261235"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06158"
                           xFract="0.12358107"
                           y3="5.38564"
                           yFract="0.62695527"
                           z3="3.21276"
                           zFract="0.3740051"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36328"
                           xFract="0.62435229"
                           y3="5.34298"
                           yFract="0.62198912"
                           z3="7.60323"
                           zFract="0.88511024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.54154"
                           xFract="0.87792876"
                           y3="5.38852"
                           yFract="0.62729054"
                           z3="5.4147"
                           zFract="0.63033822"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.17936"
                           xFract="0.37011692"
                           y3="3.28571"
                           yFract="0.38249738"
                           z3="7.49384"
                           zFract="0.87237589"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.09881"
                           xFract="0.12791511"
                           y3="3.18384"
                           yFract="0.37063845"
                           z3="5.39548"
                           zFract="0.62810077"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23665"
                           xFract="0.37678619"
                           y3="1.04382"
                           yFract="0.12151359"
                           z3="5.2990"
                           zFract="0.6168693"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10067"
                           xFract="0.12813164"
                           y3="1.07149"
                           yFract="0.12473472"
                           z3="7.59707"
                           zFract="0.88439314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34627"
                           xFract="0.62237212"
                           y3="7.61851"
                           yFract="0.88688903"
                           z3="5.3854"
                           zFract="0.62692733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51494"
                           xFract="0.87483219"
                           y3="7.51132"
                           yFract="0.87441078"
                           z3="7.47771"
                           zFract="0.87049816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.29482"
                           xFract="0.3835579"
                           y3="3.21886"
                           yFract="0.37471521"
                           z3="3.25988"
                           zFract="0.37949045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.98322"
                           xFract="0.114459"
                           y3="3.25211"
                           yFract="0.37858593"
                           z3="1.02764"
                           zFract="0.11963004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22977"
                           xFract="0.37598527"
                           y3="1.02678"
                           yFract="0.11952992"
                           z3="1.03929"
                           zFract="0.12098624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34755"
                           xFract="0.62252112"
                           y3="1.06502"
                           yFract="0.12398153"
                           z3="7.54155"
                           zFract="0.87792993"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.57285"
                           xFract="0.88157364"
                           y3="1.15615"
                           yFract="0.1345902"
                           z3="5.34592"
                           zFract="0.62233137"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38037"
                           xFract="0.74275418"
                           y3="6.45497"
                           yFract="0.75143854"
                           z3="2.15563"
                           zFract="0.25094206"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29613"
                           xFract="0.5001228"
                           y3="4.25315"
                           yFract="0.49511939"
                           z3="0.12643"
                           zFract="0.01471802"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29029"
                           xFract="0.49944295"
                           y3="8.58395"
                           yFract="0.99927821"
                           z3="4.16696"
                           zFract="0.48508581"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.57237"
                           xFract="0.99793016"
                           y3="4.32818"
                           yFract="0.50385382"
                           z3="4.29304"
                           zFract="0.49976309"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.23114"
                           xFract="0.49255716"
                           y3="8.52395"
                           yFract="0.99229347"
                           z3="0.0779"
                           zFract="0.00906853"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.38497"
                           xFract="0.74328967"
                           y3="2.11004"
                           yFract="0.24563482"
                           z3="2.14521"
                           zFract="0.24972904"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.42567"
                           xFract="0.74802766"
                           y3="6.42185"
                           yFract="0.74758296"
                           z3="6.46876"
                           zFract="0.75304387"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2201"
                           xFract="0.25844717"
                           y3="6.38717"
                           yFract="0.74354578"
                           z3="6.43143"
                           zFract="0.74869819"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.03478"
                           xFract="0.00404882"
                           y3="4.38142"
                           yFract="0.51005161"
                           z3="8.50225"
                           zFract="0.98976732"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.22409"
                           xFract="0.25891165"
                           y3="6.38043"
                           yFract="0.74276116"
                           z3="2.18245"
                           zFract="0.25406424"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01912"
                           xFract="0.00222581"
                           y3="0.03361"
                           yFract="0.00391262"
                           z3="4.23094"
                           zFract="0.49253388"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15948"
                           xFract="0.25139025"
                           y3="2.09268"
                           yFract="0.2436139"
                           z3="6.45586"
                           zFract="0.75154215"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.50597"
                           xFract="0.99020037"
                           y3="8.53034"
                           yFract="0.99303734"
                           z3="0.13384"
                           zFract="0.01558064"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.26265"
                           xFract="0.26340051"
                           y3="2.17609"
                           yFract="0.25332386"
                           z3="2.13326"
                           zFract="0.24833791"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.34508"
                           xFract="0.73864598"
                           y3="2.12783"
                           yFract="0.24770579"
                           z3="6.40066"
                           zFract="0.74511619"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.36377"
                           xFract="0.50799693"
                           y3="4.31879"
                           yFract="0.5027607"
                           z3="4.17974"
                           zFract="0.48657356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.14114"
                           xFract="0.13284284"
                           y3="1.16648"
                           yFract="0.13579274"
                           z3="3.23178"
                           zFract="0.37621926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35058"
                           xFract="0.62287385"
                           y3="5.41286"
                           yFract="0.63012402"
                           z3="3.17041"
                           zFract="0.36907503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53494"
                           xFract="0.87716044"
                           y3="5.37528"
                           yFract="0.62574924"
                           z3="1.0319"
                           zFract="0.12012595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.46501"
                           xFract="0.86901972"
                           y3="3.18768"
                           yFract="0.37108548"
                           z3="3.14614"
                           zFract="0.3662497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4287"
                           xFract="0.63196799"
                           y3="3.19349"
                           yFract="0.37176183"
                           z3="1.02538"
                           zFract="0.11936695"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52864"
                           xFract="0.87642704"
                           y3="1.10129"
                           yFract="0.12820381"
                           z3="1.14006"
                           zFract="0.13271712"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.39905"
                           xFract="0.62851636"
                           y3="1.02547"
                           yFract="0.11937742"
                           z3="3.2758"
                           zFract="0.38134374"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.31137"
                           xFract="0.61830932"
                           y3="7.53408"
                           yFract="0.87706033"
                           z3="1.06106"
                           zFract="0.12352054"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.58735"
                           xFract="0.88326161"
                           y3="7.51494"
                           yFract="0.87483219"
                           z3="3.29832"
                           zFract="0.38396534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22713"
                           xFract="0.37567794"
                           y3="7.48278"
                           yFract="0.87108837"
                           z3="7.56127"
                           zFract="0.88022558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07002"
                           xFract="0.1245636"
                           y3="7.41054"
                           yFract="0.86267874"
                           z3="5.34298"
                           zFract="0.62198912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.15038"
                           xFract="0.36674329"
                           y3="5.39527"
                           yFract="0.62807632"
                           z3="5.32389"
                           zFract="0.61976681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04758"
                           xFract="0.1219513"
                           y3="5.36869"
                           yFract="0.62498208"
                           z3="7.48676"
                           zFract="0.87155169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5228"
                           xFract="0.87574719"
                           y3="3.2134"
                           yFract="0.3740796"
                           z3="7.39951"
                           zFract="0.86139471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.31041"
                           xFract="0.61819757"
                           y3="3.22394"
                           yFract="0.37530659"
                           z3="5.39249"
                           zFract="0.6277527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21701"
                           xFract="0.37449985"
                           y3="7.51359"
                           yFract="0.87467504"
                           z3="3.24762"
                           zFract="0.37806323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06776"
                           xFract="0.1243005"
                           y3="7.49011"
                           yFract="0.87194167"
                           z3="1.06961"
                           zFract="0.12451587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21079"
                           xFract="0.37377577"
                           y3="5.32102"
                           yFract="0.6194327"
                           z3="1.14631"
                           zFract="0.1334447"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06013"
                           xFract="0.12341228"
                           y3="5.38744"
                           yFract="0.62716481"
                           z3="3.21189"
                           zFract="0.37390382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36268"
                           xFract="0.62428244"
                           y3="5.34009"
                           yFract="0.62165269"
                           z3="7.61299"
                           zFract="0.88624643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.54438"
                           xFract="0.87825937"
                           y3="5.39071"
                           yFract="0.62754548"
                           z3="5.41979"
                           zFract="0.63093076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.1748"
                           xFract="0.36958608"
                           y3="3.29298"
                           yFract="0.3833437"
                           z3="7.49146"
                           zFract="0.87209883"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.10132"
                           xFract="0.1282073"
                           y3="3.17988"
                           yFract="0.37017746"
                           z3="5.39817"
                           zFract="0.62841392"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23826"
                           xFract="0.37697361"
                           y3="1.04057"
                           yFract="0.12113525"
                           z3="5.29126"
                           zFract="0.61596827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10331"
                           xFract="0.12843896"
                           y3="1.07089"
                           yFract="0.12466487"
                           z3="7.60649"
                           zFract="0.88548975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34394"
                           xFract="0.62210088"
                           y3="7.62972"
                           yFract="0.88819401"
                           z3="5.38745"
                           zFract="0.62716598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5149"
                           xFract="0.87482754"
                           y3="7.51091"
                           yFract="0.87436305"
                           z3="7.47359"
                           zFract="0.87001854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.3028"
                           xFract="0.38448687"
                           y3="3.21829"
                           yFract="0.37464886"
                           z3="3.2639"
                           zFract="0.37995843"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.97354"
                           xFract="0.11333213"
                           y3="3.25515"
                           yFract="0.37893982"
                           z3="1.02287"
                           zFract="0.11907475"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23023"
                           xFract="0.37603882"
                           y3="1.02198"
                           yFract="0.11897114"
                           z3="1.03588"
                           zFract="0.12058928"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34486"
                           xFract="0.62220797"
                           y3="1.06373"
                           yFract="0.12383136"
                           z3="7.54462"
                           zFract="0.87828731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.57917"
                           xFract="0.88230936"
                           y3="1.16533"
                           yFract="0.13565886"
                           z3="5.3433"
                           zFract="0.62202637"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37685"
                           xFract="0.74234441"
                           y3="6.45795"
                           yFract="0.75178545"
                           z3="2.15552"
                           zFract="0.25092925"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29502"
                           xFract="0.49999358"
                           y3="4.24919"
                           yFract="0.4946584"
                           z3="0.13751"
                           zFract="0.01600787"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28954"
                           xFract="0.49935564"
                           y3="8.58306"
                           yFract="0.9991746"
                           z3="4.15653"
                           zFract="0.48387163"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.57029"
                           xFract="0.99768802"
                           y3="4.32976"
                           yFract="0.50403775"
                           z3="4.29258"
                           zFract="0.49970954"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22552"
                           xFract="0.49190292"
                           y3="8.51806"
                           yFract="0.9916078"
                           z3="0.08288"
                           zFract="0.00964826"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.3787"
                           xFract="0.74255977"
                           y3="2.10567"
                           yFract="0.2451261"
                           z3="2.14518"
                           zFract="0.24972555"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.42207"
                           xFract="0.74760857"
                           y3="6.42021"
                           yFract="0.74739205"
                           z3="6.47101"
                           zFract="0.7533058"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22556"
                           xFract="0.25908278"
                           y3="6.3832"
                           yFract="0.74308362"
                           z3="6.43245"
                           zFract="0.74881694"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0351"
                           xFract="0.00408608"
                           y3="4.38785"
                           yFract="0.51080014"
                           z3="8.49353"
                           zFract="0.9887522"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.23001"
                           xFract="0.25960081"
                           y3="6.37598"
                           yFract="0.74224313"
                           z3="2.18606"
                           zFract="0.25448449"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02359"
                           xFract="0.00274617"
                           y3="0.03853"
                           yFract="0.00448537"
                           z3="4.22664"
                           zFract="0.4920333"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.16165"
                           xFract="0.25164286"
                           y3="2.08631"
                           yFract="0.24287235"
                           z3="6.45717"
                           zFract="0.75169465"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.49757"
                           xFract="0.98922251"
                           y3="8.52491"
                           yFract="0.99240522"
                           z3="0.14542"
                           zFract="0.01692869"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.27339"
                           xFract="0.26465078"
                           y3="2.18022"
                           yFract="0.25380464"
                           z3="2.13054"
                           zFract="0.24802127"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.33601"
                           xFract="0.73759012"
                           y3="2.12516"
                           yFract="0.24739497"
                           z3="6.39688"
                           zFract="0.74467615"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.37019"
                           xFract="0.5087443"
                           y3="4.32217"
                           yFract="0.50315418"
                           z3="4.17144"
                           zFract="0.48560734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.14807"
                           xFract="0.13364958"
                           y3="1.17593"
                           yFract="0.13689283"
                           z3="3.23277"
                           zFract="0.37633451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34883"
                           xFract="0.62267013"
                           y3="5.4174"
                           yFract="0.63065253"
                           z3="3.16518"
                           zFract="0.3684662"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53646"
                           xFract="0.87733739"
                           y3="5.37627"
                           yFract="0.62586449"
                           z3="1.02798"
                           zFract="0.11966962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4603"
                           xFract="0.86847142"
                           y3="3.18477"
                           yFract="0.37074672"
                           z3="3.13895"
                           zFract="0.3654127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43499"
                           xFract="0.63270022"
                           y3="3.1904"
                           yFract="0.37140212"
                           z3="1.02066"
                           zFract="0.11881748"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52981"
                           xFract="0.87656325"
                           y3="1.10412"
                           yFract="0.12853326"
                           z3="1.14684"
                           zFract="0.1335064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.40265"
                           xFract="0.62893545"
                           y3="1.02108"
                           yFract="0.11886637"
                           z3="3.2808"
                           zFract="0.3819258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.30612"
                           xFract="0.61769816"
                           y3="7.53526"
                           yFract="0.87719769"
                           z3="1.06037"
                           zFract="0.12344022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.59373"
                           xFract="0.88400433"
                           y3="7.51403"
                           yFract="0.87472626"
                           z3="3.30537"
                           zFract="0.38478605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22751"
                           xFract="0.37572218"
                           y3="7.47911"
                           yFract="0.87066114"
                           z3="7.56558"
                           zFract="0.88072732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06947"
                           xFract="0.12449957"
                           y3="7.40005"
                           yFract="0.86145757"
                           z3="5.34015"
                           zFract="0.62165967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.14423"
                           xFract="0.36602736"
                           y3="5.39694"
                           yFract="0.62827073"
                           z3="5.31828"
                           zFract="0.61911373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.0458"
                           xFract="0.12174409"
                           y3="5.36943"
                           yFract="0.62506823"
                           z3="7.48294"
                           zFract="0.871107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52354"
                           xFract="0.87583334"
                           y3="3.21276"
                           yFract="0.3740051"
                           z3="7.38776"
                           zFract="0.86002686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.30412"
                           xFract="0.61746533"
                           y3="3.22461"
                           yFract="0.37538459"
                           z3="5.39447"
                           zFract="0.62798319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21615"
                           xFract="0.37439974"
                           y3="7.51281"
                           yFract="0.87458423"
                           z3="3.24988"
                           zFract="0.37832633"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0677"
                           xFract="0.12429352"
                           y3="7.48686"
                           yFract="0.87156333"
                           z3="1.06976"
                           zFract="0.12453333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21002"
                           xFract="0.37368613"
                           y3="5.31585"
                           yFract="0.61883085"
                           z3="1.15344"
                           zFract="0.13427472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.05864"
                           xFract="0.12323882"
                           y3="5.38923"
                           yFract="0.62737319"
                           z3="3.21104"
                           zFract="0.37380487"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36208"
                           xFract="0.6242126"
                           y3="5.33717"
                           yFract="0.62131276"
                           z3="7.62281"
                           zFract="0.8873896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.54724"
                           xFract="0.87859231"
                           y3="5.3929"
                           yFract="0.62780043"
                           z3="5.42489"
                           zFract="0.63152446"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.17025"
                           xFract="0.36905641"
                           y3="3.3003"
                           yFract="0.38419584"
                           z3="7.48909"
                           zFract="0.87182293"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.10376"
                           xFract="0.12849135"
                           y3="3.17597"
                           yFract="0.36972229"
                           z3="5.40079"
                           zFract="0.62871892"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23983"
                           xFract="0.37715638"
                           y3="1.03733"
                           yFract="0.12075807"
                           z3="5.28352"
                           zFract="0.61506724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10587"
                           xFract="0.12873698"
                           y3="1.0702"
                           yFract="0.12458455"
                           z3="7.61606"
                           zFract="0.88660381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34164"
                           xFract="0.62183313"
                           y3="7.64093"
                           yFract="0.88949899"
                           z3="5.38958"
                           zFract="0.62741394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51488"
                           xFract="0.87482521"
                           y3="7.51054"
                           yFract="0.87431998"
                           z3="7.46951"
                           zFract="0.86954358"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.31074"
                           xFract="0.38541119"
                           y3="3.21763"
                           yFract="0.37457203"
                           z3="3.26784"
                           zFract="0.38041709"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.96394"
                           xFract="0.11221457"
                           y3="3.25811"
                           yFract="0.3792844"
                           z3="1.01817"
                           zFract="0.11852761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23055"
                           xFract="0.37607608"
                           y3="1.01731"
                           yFract="0.1184275"
                           z3="1.03258"
                           zFract="0.12020511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34207"
                           xFract="0.62188318"
                           y3="1.06235"
                           yFract="0.12367071"
                           z3="7.54777"
                           zFract="0.87865401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.58552"
                           xFract="0.88304858"
                           y3="1.17455"
                           yFract="0.13673218"
                           z3="5.34065"
                           zFract="0.62171788"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37429"
                           xFract="0.74204639"
                           y3="6.46141"
                           yFract="0.75218824"
                           z3="2.15509"
                           zFract="0.2508792"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29355"
                           xFract="0.49982246"
                           y3="4.24543"
                           yFract="0.49422069"
                           z3="0.14776"
                           zFract="0.0172011"/>
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                           xFract="0.49925902"
                           y3="8.58209"
                           yFract="0.99906168"
                           z3="4.14721"
                           zFract="0.48278666"/>
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                           x3="8.56818"
                           xFract="0.99744239"
                           y3="4.33078"
                           yFract="0.50415649"
                           z3="4.29204"
                           zFract="0.49964667"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22028"
                           xFract="0.49129292"
                           y3="8.51255"
                           yFract="0.99096637"
                           z3="0.08679"
                           zFract="0.01010343"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.37246"
                           xFract="0.74183336"
                           y3="2.10124"
                           yFract="0.24461039"
                           z3="2.14523"
                           zFract="0.24973137"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.4180"
                           xFract="0.74713478"
                           y3="6.41874"
                           yFract="0.74722092"
                           z3="6.47311"
                           zFract="0.75355026"/>
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                           id="a40"
                           x3="2.2303"
                           xFract="0.25963457"
                           y3="6.37986"
                           yFract="0.74269481"
                           z3="6.43414"
                           zFract="0.74901367"/>
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                           x3="0.03437"
                           xFract="0.00400109"
                           y3="4.39337"
                           yFract="0.51144274"
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                           xFract="0.2602015"
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                           yFract="0.74180425"
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                           xFract="0.00334569"
                           y3="0.04383"
                           yFract="0.00510236"
                           z3="4.22312"
                           zFract="0.49162353"/>
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                           id="a44"
                           x3="2.16405"
                           xFract="0.25192225"
                           y3="2.07984"
                           yFract="0.24211916"
                           z3="6.45845"
                           zFract="0.75184366"/>
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                           x3="8.48939"
                           xFract="0.98827026"
                           y3="8.51976"
                           yFract="0.9918057"
                           z3="0.15612"
                           zFract="0.0181743"/>
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                           id="a46"
                           x3="2.28361"
                           xFract="0.26584052"
                           y3="2.1846"
                           yFract="0.25431453"
                           z3="2.12752"
                           zFract="0.24766971"/>
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                           id="a47"
                           x3="6.32742"
                           xFract="0.73659014"
                           y3="2.12232"
                           yFract="0.24706436"
                           z3="6.39335"
                           zFract="0.74426521"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.3763"
                           xFract="0.50945558"
                           y3="4.32574"
                           yFract="0.50356977"
                           z3="4.16443"
                           zFract="0.48479129"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.15509"
                           xFract="0.1344668"
                           y3="1.18547"
                           yFract="0.13800341"
                           z3="3.23374"
                           zFract="0.37644743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3471"
                           xFract="0.62246874"
                           y3="5.42199"
                           yFract="0.63118686"
                           z3="3.15988"
                           zFract="0.36784921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53789"
                           xFract="0.87750386"
                           y3="5.37734"
                           yFract="0.62598905"
                           z3="1.02411"
                           zFract="0.1192191"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45569"
                           xFract="0.86793476"
                           y3="3.18196"
                           yFract="0.3704196"
                           z3="3.13182"
                           zFract="0.36458268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44139"
                           xFract="0.63344526"
                           y3="3.18722"
                           yFract="0.37103193"
                           z3="1.01595"
                           zFract="0.11826918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53098"
                           xFract="0.87669945"
                           y3="1.10699"
                           yFract="0.12886736"
                           z3="1.15369"
                           zFract="0.13430382"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.40642"
                           xFract="0.62937432"
                           y3="1.01681"
                           yFract="0.11836929"
                           z3="3.2857"
                           zFract="0.38249622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.30099"
                           xFract="0.61710096"
                           y3="7.53628"
                           yFract="0.87731643"
                           z3="1.05983"
                           zFract="0.12337735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.59996"
                           xFract="0.88472958"
                           y3="7.51293"
                           yFract="0.8745982"
                           z3="3.31229"
                           zFract="0.38559162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22784"
                           xFract="0.3757606"
                           y3="7.47535"
                           yFract="0.87022343"
                           z3="7.56985"
                           zFract="0.8812244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06888"
                           xFract="0.12443088"
                           y3="7.38954"
                           yFract="0.86023408"
                           z3="5.33725"
                           zFract="0.62132208"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13829"
                           xFract="0.36533587"
                           y3="5.39838"
                           yFract="0.62843837"
                           z3="5.31236"
                           zFract="0.61842457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04424"
                           xFract="0.12156248"
                           y3="5.37039"
                           yFract="0.62517998"
                           z3="7.47888"
                           zFract="0.87063436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52431"
                           xFract="0.87592298"
                           y3="3.21215"
                           yFract="0.37393409"
                           z3="7.37593"
                           zFract="0.85864971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.29768"
                           xFract="0.61671564"
                           y3="3.22539"
                           yFract="0.37547539"
                           z3="5.39635"
                           zFract="0.62820205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21515"
                           xFract="0.37428332"
                           y3="7.5119"
                           yFract="0.8744783"
                           z3="3.25205"
                           zFract="0.37857894"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06778"
                           xFract="0.12430283"
                           y3="7.48345"
                           yFract="0.87116637"
                           z3="1.07006"
                           zFract="0.12456825"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20932"
                           xFract="0.37360464"
                           y3="5.31055"
                           yFract="0.61821387"
                           z3="1.16057"
                           zFract="0.13510474"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0571"
                           xFract="0.12305955"
                           y3="5.3910"
                           yFract="0.62757924"
                           z3="3.21021"
                           zFract="0.37370825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36148"
                           xFract="0.62414275"
                           y3="5.33424"
                           yFract="0.62097167"
                           z3="7.63271"
                           zFract="0.88854208"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55013"
                           xFract="0.87892875"
                           y3="5.39511"
                           yFract="0.6280577"
                           z3="5.43001"
                           zFract="0.63212049"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.1657"
                           xFract="0.36852673"
                           y3="3.30769"
                           yFract="0.38505613"
                           z3="7.48675"
                           zFract="0.87155053"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.10613"
                           xFract="0.12876725"
                           y3="3.17209"
                           yFract="0.36927061"
                           z3="5.40335"
                           zFract="0.62901694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24138"
                           xFract="0.37733682"
                           y3="1.03411"
                           yFract="0.12038323"
                           z3="5.27574"
                           zFract="0.61416155"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10835"
                           xFract="0.12902568"
                           y3="1.06942"
                           yFract="0.12449375"
                           z3="7.6258"
                           zFract="0.88773767"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33939"
                           xFract="0.6215712"
                           y3="7.65216"
                           yFract="0.8908063"
                           z3="5.39178"
                           zFract="0.62767004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5149"
                           xFract="0.87482754"
                           y3="7.51022"
                           yFract="0.87428273"
                           z3="7.46546"
                           zFract="0.86907211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.31866"
                           xFract="0.38633317"
                           y3="3.21687"
                           yFract="0.37448355"
                           z3="3.27172"
                           zFract="0.38086877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.95439"
                           xFract="0.11110283"
                           y3="3.26097"
                           yFract="0.37961734"
                           z3="1.01356"
                           zFract="0.11799095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23071"
                           xFract="0.3760947"
                           y3="1.01276"
                           yFract="0.11789782"
                           z3="1.02942"
                           zFract="0.11983725"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33919"
                           xFract="0.62154792"
                           y3="1.06087"
                           yFract="0.12349842"
                           z3="7.5510"
                           zFract="0.87903002"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.59192"
                           xFract="0.88379362"
                           y3="1.18383"
                           yFract="0.13781249"
                           z3="5.33796"
                           zFract="0.62140473"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37274"
                           xFract="0.74186595"
                           y3="6.46538"
                           yFract="0.7526504"
                           z3="2.15431"
                           zFract="0.2507884"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29171"
                           xFract="0.49960826"
                           y3="4.24186"
                           yFract="0.4938051"
                           z3="0.15715"
                           zFract="0.01829421"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28781"
                           xFract="0.49915425"
                           y3="8.58103"
                           yFract="0.99893829"
                           z3="4.13904"
                           zFract="0.48183558"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.56603"
                           xFract="0.9971921"
                           y3="4.3312"
                           yFract="0.50420538"
                           z3="4.29143"
                           zFract="0.49957566"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.21544"
                           xFract="0.49072948"
                           y3="8.50741"
                           yFract="0.99036801"
                           z3="0.08956"
                           zFract="0.01042589"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36623"
                           xFract="0.74110811"
                           y3="2.09673"
                           yFract="0.24408537"
                           z3="2.14537"
                           zFract="0.24974767"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.4134"
                           xFract="0.74659928"
                           y3="6.41745"
                           yFract="0.74707075"
                           z3="6.47503"
                           zFract="0.75377378"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.23428"
                           xFract="0.26009789"
                           y3="6.3772"
                           yFract="0.74238515"
                           z3="6.43656"
                           zFract="0.74929539"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0325"
                           xFract="0.0037834"
                           y3="4.39791"
                           yFract="0.51197125"
                           z3="8.47712"
                           zFract="0.98684188"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.23956"
                           xFract="0.26071255"
                           y3="6.36917"
                           yFract="0.74145036"
                           z3="2.19321"
                           zFract="0.25531684"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03462"
                           xFract="0.0040302"
                           y3="0.04955"
                           yFract="0.00576823"
                           z3="4.22039"
                           zFract="0.49130572"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1667"
                           xFract="0.25223074"
                           y3="2.07326"
                           yFract="0.24135317"
                           z3="6.4597"
                           zFract="0.75198917"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.48143"
                           xFract="0.98734361"
                           y3="8.51489"
                           yFract="0.99123877"
                           z3="0.16593"
                           zFract="0.01931631"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.29331"
                           xFract="0.26696972"
                           y3="2.18923"
                           yFract="0.25485352"
                           z3="2.12419"
                           zFract="0.24728205"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.31933"
                           xFract="0.73564836"
                           y3="2.11931"
                           yFract="0.24671396"
                           z3="6.39006"
                           zFract="0.74388221"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.38208"
                           xFract="0.51012845"
                           y3="4.3295"
                           yFract="0.50400748"
                           z3="4.15876"
                           zFract="0.48413123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.16221"
                           xFract="0.13529565"
                           y3="1.19512"
                           yFract="0.13912679"
                           z3="3.2347"
                           zFract="0.37655919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34539"
                           xFract="0.62226967"
                           y3="5.42666"
                           yFract="0.63173051"
                           z3="3.15451"
                           zFract="0.36722408"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53923"
                           xFract="0.87765985"
                           y3="5.37852"
                           yFract="0.62612642"
                           z3="1.02029"
                           zFract="0.11877441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45116"
                           xFract="0.86740741"
                           y3="3.17926"
                           yFract="0.37010528"
                           z3="3.12474"
                           zFract="0.36375848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44791"
                           xFract="0.63420427"
                           y3="3.18394"
                           yFract="0.37065009"
                           z3="1.01124"
                           zFract="0.11772087"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53216"
                           xFract="0.87683681"
                           y3="1.10989"
                           yFract="0.12920496"
                           z3="1.16061"
                           zFract="0.13510939"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41039"
                           xFract="0.62983648"
                           y3="1.01263"
                           yFract="0.11788269"
                           z3="3.29051"
                           zFract="0.38305616"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2960"
                           xFract="0.61652006"
                           y3="7.53713"
                           yFract="0.87741538"
                           z3="1.05947"
                           zFract="0.12333544"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.60605"
                           xFract="0.88543853"
                           y3="7.51163"
                           yFract="0.87444687"
                           z3="3.3191"
                           zFract="0.38638439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2281"
                           xFract="0.37579086"
                           y3="7.47147"
                           yFract="0.86977175"
                           z3="7.5741"
                           zFract="0.88171915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06824"
                           xFract="0.12435638"
                           y3="7.37899"
                           yFract="0.85900593"
                           z3="5.33426"
                           zFract="0.620974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13256"
                           xFract="0.36466882"
                           y3="5.39957"
                           yFract="0.6285769"
                           z3="5.3061"
                           zFract="0.61769583"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04291"
                           xFract="0.12140765"
                           y3="5.37156"
                           yFract="0.62531619"
                           z3="7.47454"
                           zFract="0.87012913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5251"
                           xFract="0.87601494"
                           y3="3.21157"
                           yFract="0.37386657"
                           z3="7.3640"
                           zFract="0.85726091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.2911"
                           xFract="0.61594964"
                           y3="3.22629"
                           yFract="0.37558016"
                           z3="5.39815"
                           zFract="0.62841159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21402"
                           xFract="0.37415178"
                           y3="7.51083"
                           yFract="0.87435374"
                           z3="3.25412"
                           zFract="0.37881992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0680"
                           xFract="0.12432844"
                           y3="7.47986"
                           yFract="0.87074845"
                           z3="1.07049"
                           zFract="0.12461831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2087"
                           xFract="0.37353246"
                           y3="5.30511"
                           yFract="0.61758058"
                           z3="1.1677"
                           zFract="0.13593476"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.05551"
                           xFract="0.12287445"
                           y3="5.39276"
                           yFract="0.62778413"
                           z3="3.20942"
                           zFract="0.37361628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36089"
                           xFract="0.62407407"
                           y3="5.33129"
                           yFract="0.62062826"
                           z3="7.6427"
                           zFract="0.88970504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55305"
                           xFract="0.87926867"
                           y3="5.39734"
                           yFract="0.6283173"
                           z3="5.43517"
                           zFract="0.63272118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.16115"
                           xFract="0.36799705"
                           y3="3.31515"
                           yFract="0.38592456"
                           z3="7.48442"
                           zFract="0.87127929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.10844"
                           xFract="0.12903616"
                           y3="3.16824"
                           yFract="0.36882242"
                           z3="5.40585"
                           zFract="0.62930797"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2429"
                           xFract="0.37751377"
                           y3="1.0309"
                           yFract="0.12000954"
                           z3="5.26794"
                           zFract="0.61325353"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11076"
                           xFract="0.12930624"
                           y3="1.06854"
                           yFract="0.1243913"
                           z3="7.63574"
                           zFract="0.88889481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33718"
                           xFract="0.62131393"
                           y3="7.66342"
                           yFract="0.89211711"
                           z3="5.39408"
                           zFract="0.62793779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51495"
                           xFract="0.87483336"
                           y3="7.50994"
                           yFract="0.87425013"
                           z3="7.46145"
                           zFract="0.86860529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.32655"
                           xFract="0.38725167"
                           y3="3.2160"
                           yFract="0.37438227"
                           z3="3.27553"
                           zFract="0.38131231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.94489"
                           xFract="0.10999691"
                           y3="3.26374"
                           yFract="0.3799398"
                           z3="1.00901"
                           zFract="0.11746127"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23068"
                           xFract="0.37609121"
                           y3="1.00836"
                           yFract="0.11738561"
                           z3="1.0264"
                           zFract="0.11948569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33619"
                           xFract="0.62119868"
                           y3="1.05929"
                           yFract="0.12331449"
                           z3="7.55434"
                           zFract="0.87941884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.59838"
                           xFract="0.88454564"
                           y3="1.19318"
                           yFract="0.13890095"
                           z3="5.33524"
                           zFract="0.62108809"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37225"
                           xFract="0.74180891"
                           y3="6.4699"
                           yFract="0.75317658"
                           z3="2.15317"
                           zFract="0.25065568"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.28947"
                           xFract="0.49934749"
                           y3="4.23849"
                           yFract="0.49341279"
                           z3="0.16565"
                           zFract="0.01928371"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28682"
                           xFract="0.499039"
                           y3="8.57988"
                           yFract="0.99880441"
                           z3="4.13209"
                           zFract="0.48102651"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.56384"
                           xFract="0.99693716"
                           y3="4.33102"
                           yFract="0.50418443"
                           z3="4.29075"
                           zFract="0.4994965"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.21102"
                           xFract="0.49021494"
                           y3="8.50267"
                           yFract="0.98981621"
                           z3="0.09112"
                           zFract="0.0106075"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36002"
                           xFract="0.74038519"
                           y3="2.09215"
                           yFract="0.2435522"
                           z3="2.1456"
                           zFract="0.24977444"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.40827"
                           xFract="0.74600208"
                           y3="6.41634"
                           yFract="0.74694153"
                           z3="6.4768"
                           zFract="0.75397983"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.23749"
                           xFract="0.26047158"
                           y3="6.37522"
                           yFract="0.74215465"
                           z3="6.43972"
                           zFract="0.74966325"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.02945"
                           xFract="0.00342835"
                           y3="4.40144"
                           yFract="0.51238219"
                           z3="8.46944"
                           zFract="0.98594783"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.24312"
                           xFract="0.26112698"
                           y3="6.36687"
                           yFract="0.74118261"
                           z3="2.19676"
                           zFract="0.2557301"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04125"
                           xFract="0.00480201"
                           y3="0.0557"
                           yFract="0.00648417"
                           z3="4.21849"
                           zFract="0.49108454"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.16961"
                           xFract="0.2525695"
                           y3="2.06654"
                           yFract="0.24057088"
                           z3="6.46093"
                           zFract="0.75213236"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.4737"
                           xFract="0.98644374"
                           y3="8.51029"
                           yFract="0.99070327"
                           z3="0.17483"
                           zFract="0.02035238"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.30246"
                           xFract="0.26803489"
                           y3="2.19411"
                           yFract="0.25542161"
                           z3="2.12054"
                           zFract="0.24685715"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.31175"
                           xFract="0.73476596"
                           y3="2.11611"
                           yFract="0.24634144"
                           z3="6.38703"
                           zFract="0.74352948"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.38754"
                           xFract="0.51076406"
                           y3="4.33345"
                           yFract="0.50446731"
                           z3="4.1545"
                           zFract="0.48363531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.16945"
                           xFract="0.13613848"
                           y3="1.2049"
                           yFract="0.1402653"
                           z3="3.23564"
                           zFract="0.37666861"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34369"
                           xFract="0.62207177"
                           y3="5.43141"
                           yFract="0.63228347"
                           z3="3.14905"
                           zFract="0.36658846"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54049"
                           xFract="0.87780653"
                           y3="5.3798"
                           yFract="0.62627542"
                           z3="1.01651"
                           zFract="0.11833437"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.44673"
                           xFract="0.8668917"
                           y3="3.17667"
                           yFract="0.36980378"
                           z3="3.11771"
                           zFract="0.3629401"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45455"
                           xFract="0.63497725"
                           y3="3.18056"
                           yFract="0.37025662"
                           z3="1.0065"
                           zFract="0.11716908"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53335"
                           xFract="0.87697535"
                           y3="1.11282"
                           yFract="0.12954605"
                           z3="1.16761"
                           zFract="0.13592428"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41457"
                           xFract="0.63032308"
                           y3="1.00857"
                           yFract="0.11741005"
                           z3="3.29522"
                           zFract="0.38360447"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.29114"
                           xFract="0.6159543"
                           y3="7.5378"
                           yFract="0.87749338"
                           z3="1.05928"
                           zFract="0.12331333"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.6120"
                           xFract="0.88613118"
                           y3="7.51012"
                           yFract="0.87427109"
                           z3="3.32579"
                           zFract="0.38716319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2283"
                           xFract="0.37581415"
                           y3="7.46746"
                           yFract="0.86930493"
                           z3="7.57831"
                           zFract="0.88220925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06756"
                           xFract="0.12427722"
                           y3="7.36839"
                           yFract="0.85777196"
                           z3="5.33119"
                           zFract="0.62061662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12703"
                           xFract="0.36402506"
                           y3="5.40052"
                           yFract="0.62868749"
                           z3="5.29949"
                           zFract="0.61692634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04181"
                           xFract="0.1212796"
                           y3="5.37295"
                           yFract="0.625478"
                           z3="7.46993"
                           zFract="0.86959247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5259"
                           xFract="0.87610807"
                           y3="3.21101"
                           yFract="0.37380138"
                           z3="7.35195"
                           zFract="0.85585814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.28435"
                           xFract="0.61516386"
                           y3="3.22731"
                           yFract="0.3756989"
                           z3="5.39986"
                           zFract="0.62861066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21275"
                           xFract="0.37400393"
                           y3="7.5096"
                           yFract="0.87421055"
                           z3="3.2561"
                           zFract="0.37905041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06836"
                           xFract="0.12437035"
                           y3="7.4761"
                           yFract="0.87031074"
                           z3="1.07107"
                           zFract="0.12468583"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20815"
                           xFract="0.37346844"
                           y3="5.29951"
                           yFract="0.61692867"
                           z3="1.17486"
                           zFract="0.13676827"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.05386"
                           xFract="0.12268237"
                           y3="5.3945"
                           yFract="0.62798669"
                           z3="3.20865"
                           zFract="0.37352664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3603"
                           xFract="0.62400538"
                           y3="5.32831"
                           yFract="0.62028135"
                           z3="7.65282"
                           zFract="0.89088313"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55601"
                           xFract="0.87961325"
                           y3="5.39959"
                           yFract="0.62857923"
                           z3="5.44036"
                           zFract="0.63332536"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.15658"
                           xFract="0.36746505"
                           y3="3.32271"
                           yFract="0.38680464"
                           z3="7.48211"
                           zFract="0.87101037"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.11068"
                           xFract="0.12929692"
                           y3="3.16442"
                           yFract="0.36837772"
                           z3="5.40828"
                           zFract="0.62959085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24437"
                           xFract="0.37768489"
                           y3="1.0277"
                           yFract="0.11963702"
                           z3="5.2601"
                           zFract="0.61234086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11309"
                           xFract="0.12957748"
                           y3="1.06756"
                           yFract="0.12427722"
                           z3="7.64589"
                           zFract="0.8900764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33501"
                           xFract="0.62106131"
                           y3="7.67472"
                           yFract="0.89343257"
                           z3="5.39647"
                           zFract="0.62821602"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51504"
                           xFract="0.87484383"
                           y3="7.50971"
                           yFract="0.87422336"
                           z3="7.45747"
                           zFract="0.86814197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.33444"
                           xFract="0.38817016"
                           y3="3.2150"
                           yFract="0.37426586"
                           z3="3.27927"
                           zFract="0.38174769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.93542"
                           xFract="0.10889449"
                           y3="3.26642"
                           yFract="0.38025179"
                           z3="1.00453"
                           zFract="0.11693975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23047"
                           xFract="0.37606676"
                           y3="1.00411"
                           yFract="0.11689085"
                           z3="1.02351"
                           zFract="0.11914925"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33308"
                           xFract="0.62083664"
                           y3="1.05762"
                           yFract="0.12312008"
                           z3="7.55777"
                           zFract="0.87981814"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.6049"
                           xFract="0.88530465"
                           y3="1.20262"
                           yFract="0.13999988"
                           z3="5.33247"
                           zFract="0.62076562"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37285"
                           xFract="0.74187876"
                           y3="6.47498"
                           yFract="0.75376795"
                           z3="2.15166"
                           zFract="0.2504799"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.28683"
                           xFract="0.49904016"
                           y3="4.2353"
                           yFract="0.49304143"
                           z3="0.17322"
                           zFract="0.02016496"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28575"
                           xFract="0.49891444"
                           y3="8.57861"
                           yFract="0.99865657"
                           z3="4.1264"
                           zFract="0.48036412"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.56162"
                           xFract="0.99667872"
                           y3="4.33021"
                           yFract="0.50409013"
                           z3="4.28999"
                           zFract="0.49940803"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.20702"
                           xFract="0.48974929"
                           y3="8.49834"
                           yFract="0.98931215"
                           z3="0.09142"
                           zFract="0.01064242"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.35381"
                           xFract="0.73966226"
                           y3="2.08747"
                           yFract="0.24300739"
                           z3="2.14594"
                           zFract="0.24981402"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.40258"
                           xFract="0.7453397"
                           y3="6.41542"
                           yFract="0.74683443"
                           z3="6.4784"
                           zFract="0.75416609"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.23994"
                           xFract="0.26075679"
                           y3="6.37394"
                           yFract="0.74200565"
                           z3="6.44362"
                           zFract="0.75011726"/>
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                           id="a41"
                           x3="0.02517"
                           xFract="0.0029301"
                           y3="4.40392"
                           yFract="0.51267089"
                           z3="8.4621"
                           zFract="0.98509336"/>
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                           id="a42"
                           x3="2.24582"
                           xFract="0.26144129"
                           y3="6.36534"
                           yFract="0.7410045"
                           z3="2.20029"
                           zFract="0.25614104"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04867"
                           xFract="0.00566579"
                           y3="0.06229"
                           yFract="0.00725133"
                           z3="4.21741"
                           zFract="0.49095882"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1728"
                           xFract="0.25294086"
                           y3="2.05969"
                           yFract="0.23977345"
                           z3="6.46215"
                           zFract="0.75227438"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.4662"
                           xFract="0.98557065"
                           y3="8.50594"
                           yFract="0.99019688"
                           z3="0.1828"
                           zFract="0.02128019"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.31107"
                           xFract="0.2690372"
                           y3="2.19926"
                           yFract="0.25602113"
                           z3="2.11655"
                           zFract="0.24639266"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.30469"
                           xFract="0.73394409"
                           y3="2.1127"
                           yFract="0.24594448"
                           z3="6.38426"
                           zFract="0.74320702"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.39266"
                           xFract="0.51136009"
                           y3="4.3376"
                           yFract="0.50495042"
                           z3="4.15169"
                           zFract="0.48330819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.17681"
                           xFract="0.13699528"
                           y3="1.21483"
                           yFract="0.14142127"
                           z3="3.23657"
                           zFract="0.37677688"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34202"
                           xFract="0.62187736"
                           y3="5.43625"
                           yFract="0.6328469"
                           z3="3.14349"
                           zFract="0.36594121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54165"
                           xFract="0.87794157"
                           y3="5.38119"
                           yFract="0.62643724"
                           z3="1.01278"
                           zFract="0.11790015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.44238"
                           xFract="0.86638531"
                           y3="3.1742"
                           yFract="0.36951624"
                           z3="3.11071"
                           zFract="0.36212521"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46133"
                           xFract="0.63576653"
                           y3="3.17707"
                           yFract="0.36985034"
                           z3="1.00173"
                           zFract="0.11661379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53456"
                           xFract="0.8771162"
                           y3="1.11579"
                           yFract="0.12989179"
                           z3="1.17471"
                           zFract="0.13675081"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41898"
                           xFract="0.63083646"
                           y3="1.00461"
                           yFract="0.11694906"
                           z3="3.29984"
                           zFract="0.38414229"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28641"
                           xFract="0.61540367"
                           y3="7.53828"
                           yFract="0.87754926"
                           z3="1.05928"
                           zFract="0.12331333"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.61783"
                           xFract="0.88680986"
                           y3="7.50841"
                           yFract="0.87407202"
                           z3="3.33239"
                           zFract="0.38793151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22843"
                           xFract="0.37582928"
                           y3="7.46331"
                           yFract="0.86882182"
                           z3="7.5825"
                           zFract="0.88269701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06681"
                           xFract="0.12418991"
                           y3="7.35771"
                           yFract="0.85652867"
                           z3="5.32802"
                           zFract="0.62024759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12169"
                           xFract="0.36340342"
                           y3="5.40123"
                           yFract="0.62877014"
                           z3="5.29251"
                           zFract="0.61611379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04094"
                           xFract="0.12117832"
                           y3="5.37457"
                           yFract="0.62566659"
                           z3="7.46504"
                           zFract="0.86902321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52673"
                           xFract="0.8762047"
                           y3="3.21048"
                           yFract="0.37373968"
                           z3="7.33975"
                           zFract="0.8544379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.27741"
                           xFract="0.61435596"
                           y3="3.22845"
                           yFract="0.37583161"
                           z3="5.40148"
                           zFract="0.62879924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21131"
                           xFract="0.3738363"
                           y3="7.5082"
                           yFract="0.87404757"
                           z3="3.25799"
                           zFract="0.37927043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06886"
                           xFract="0.12442856"
                           y3="7.47214"
                           yFract="0.86984974"
                           z3="1.0718"
                           zFract="0.12477081"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20768"
                           xFract="0.37341372"
                           y3="5.29374"
                           yFract="0.61625697"
                           z3="1.18206"
                           zFract="0.13760644"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.05214"
                           xFract="0.12248214"
                           y3="5.39622"
                           yFract="0.62818692"
                           z3="3.20792"
                           zFract="0.37344166"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35972"
                           xFract="0.62393786"
                           y3="5.3253"
                           yFract="0.61993095"
                           z3="7.66306"
                           zFract="0.8920752"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55902"
                           xFract="0.87996365"
                           y3="5.40186"
                           yFract="0.62884348"
                           z3="5.4456"
                           zFract="0.63393536"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.15198"
                           xFract="0.36692955"
                           y3="3.33037"
                           yFract="0.38769636"
                           z3="7.47979"
                           zFract="0.8707403"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.11286"
                           xFract="0.1295507"
                           y3="3.16062"
                           yFract="0.36793536"
                           z3="5.41066"
                           zFract="0.62986791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24581"
                           xFract="0.37785253"
                           y3="1.02451"
                           yFract="0.11926567"
                           z3="5.25222"
                           zFract="0.61142353"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11535"
                           xFract="0.12984057"
                           y3="1.06647"
                           yFract="0.12415033"
                           z3="7.65628"
                           zFract="0.89128592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33288"
                           xFract="0.62081335"
                           y3="7.68609"
                           yFract="0.89475618"
                           z3="5.39898"
                           zFract="0.62850821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51516"
                           xFract="0.8748578"
                           y3="7.50954"
                           yFract="0.87420357"
                           z3="7.4535"
                           zFract="0.86767982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.34233"
                           xFract="0.38908865"
                           y3="3.21388"
                           yFract="0.37413548"
                           z3="3.28295"
                           zFract="0.38217609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.92597"
                           xFract="0.10779439"
                           y3="3.26901"
                           yFract="0.3805533"
                           z3="1.00011"
                           zFract="0.1164252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23005"
                           xFract="0.37601787"
                           y3="1.00001"
                           yFract="0.11641356"
                           z3="1.02077"
                           zFract="0.11883028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32985"
                           xFract="0.62046062"
                           y3="1.05583"
                           yFract="0.1229117"
                           z3="7.56131"
                           zFract="0.88023024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.6115"
                           xFract="0.88607297"
                           y3="1.21217"
                           yFract="0.14111162"
                           z3="5.32965"
                           zFract="0.62043734"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.3746"
                           xFract="0.74208248"
                           y3="6.48063"
                           yFract="0.75442568"
                           z3="2.14976"
                           zFract="0.25025872"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.28379"
                           xFract="0.49868627"
                           y3="4.23227"
                           yFract="0.4926887"
                           z3="0.17986"
                           zFract="0.02093793"/>
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                           id="a35"
                           x3="4.28459"
                           xFract="0.4987794"
                           y3="8.57723"
                           yFract="0.99849592"
                           z3="4.12199"
                           zFract="0.47985074"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.55934"
                           xFract="0.9964133"
                           y3="4.32876"
                           yFract="0.50392134"
                           z3="4.28915"
                           zFract="0.49931024"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.20349"
                           xFract="0.48933835"
                           y3="8.49443"
                           yFract="0.98885697"
                           z3="0.09042"
                           zFract="0.01052601"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.34761"
                           xFract="0.73894051"
                           y3="2.08271"
                           yFract="0.24245327"
                           z3="2.14639"
                           zFract="0.24986641"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.39629"
                           xFract="0.74460746"
                           y3="6.41469"
                           yFract="0.74674945"
                           z3="6.47984"
                           zFract="0.75433372"/>
                     <atom elementType="O"
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                           x3="2.24164"
                           xFract="0.26095469"
                           y3="6.37336"
                           yFract="0.74193813"
                           z3="6.44826"
                           zFract="0.75065742"/>
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                           x3="0.01963"
                           xFract="0.00228518"
                           y3="4.40534"
                           yFract="0.5128362"
                           z3="8.45507"
                           zFract="0.98427498"/>
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                           x3="2.24763"
                           xFract="0.261652"
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                           yFract="0.74091719"
                           z3="2.20379"
                           zFract="0.25654848"/>
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                           x3="0.05689"
                           xFract="0.0066227"
                           y3="0.06933"
                           yFract="0.00807087"
                           z3="4.21717"
                           zFract="0.49093088"/>
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                           id="a44"
                           x3="2.17627"
                           xFract="0.25334481"
                           y3="2.05268"
                           yFract="0.2389574"
                           z3="6.46335"
                           zFract="0.75241408"/>
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                           id="a45"
                           x3="8.45894"
                           xFract="0.9847255"
                           y3="8.50184"
                           yFract="0.98971959"
                           z3="0.18982"
                           zFract="0.0220974"/>
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                           x3="2.31914"
                           xFract="0.26997665"
                           y3="2.20467"
                           yFract="0.25665092"
                           z3="2.11222"
                           zFract="0.2458886"/>
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                           x3="6.29815"
                           xFract="0.73318275"
                           y3="2.10908"
                           yFract="0.24552306"
                           z3="6.38174"
                           zFract="0.74291366"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.39744"
                           xFract="0.51191654"
                           y3="4.34198"
                           yFract="0.50546031"
                           z3="4.15038"
                           zFract="0.48315569"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.18433"
                           xFract="0.1378707"
                           y3="1.22493"
                           yFract="0.14259704"
                           z3="3.23748"
                           zFract="0.37688281"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34036"
                           xFract="0.62168412"
                           y3="5.44121"
                           yFract="0.63342431"
                           z3="3.13781"
                           zFract="0.36527999"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54272"
                           xFract="0.87806613"
                           y3="5.38271"
                           yFract="0.62661418"
                           z3="1.00909"
                           zFract="0.11747059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.43812"
                           xFract="0.86588939"
                           y3="3.17184"
                           yFract="0.3692415"
                           z3="3.10374"
                           zFract="0.36131382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46826"
                           xFract="0.63657326"
                           y3="3.17347"
                           yFract="0.36943126"
                           z3="0.99691"
                           zFract="0.11605268"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5358"
                           xFract="0.87726056"
                           y3="1.11879"
                           yFract="0.13024103"
                           z3="1.18191"
                           zFract="0.13758898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.42364"
                           xFract="0.63137894"
                           y3="1.00074"
                           yFract="0.11649854"
                           z3="3.30439"
                           zFract="0.38467197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28181"
                           xFract="0.61486817"
                           y3="7.53857"
                           yFract="0.87758302"
                           z3="1.05948"
                           zFract="0.12333661"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.62354"
                           xFract="0.88747458"
                           y3="7.50648"
                           yFract="0.87384734"
                           z3="3.3389"
                           zFract="0.38868936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22848"
                           xFract="0.3758351"
                           y3="7.4590"
                           yFract="0.86832008"
                           z3="7.58666"
                           zFract="0.88318129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06601"
                           xFract="0.12409678"
                           y3="7.34695"
                           yFract="0.85527607"
                           z3="5.32473"
                           zFract="0.61986459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11653"
                           xFract="0.36280273"
                           y3="5.40169"
                           yFract="0.62882369"
                           z3="5.28515"
                           zFract="0.61525699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04029"
                           xFract="0.12110265"
                           y3="5.37642"
                           yFract="0.62588195"
                           z3="7.45985"
                           zFract="0.86841903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52758"
                           xFract="0.87630365"
                           y3="3.20997"
                           yFract="0.37368031"
                           z3="7.32738"
                           zFract="0.85299788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.27028"
                           xFract="0.61352594"
                           y3="3.22972"
                           yFract="0.37597945"
                           z3="5.40303"
                           zFract="0.62897968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20971"
                           xFract="0.37365004"
                           y3="7.50661"
                           yFract="0.87386248"
                           z3="3.25978"
                           zFract="0.37947881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06949"
                           xFract="0.1245019"
                           y3="7.46798"
                           yFract="0.86936547"
                           z3="1.07268"
                           zFract="0.12487325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20728"
                           xFract="0.37336716"
                           y3="5.28778"
                           yFract="0.61556315"
                           z3="1.1893"
                           zFract="0.13844927"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.05034"
                           xFract="0.1222726"
                           y3="5.39793"
                           yFract="0.62838598"
                           z3="3.20723"
                           zFract="0.37336134"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35915"
                           xFract="0.62387151"
                           y3="5.32227"
                           yFract="0.61957822"
                           z3="7.67345"
                           zFract="0.89328472"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56208"
                           xFract="0.88031987"
                           y3="5.40415"
                           yFract="0.62911007"
                           z3="5.45089"
                           zFract="0.63455118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.14735"
                           xFract="0.36639056"
                           y3="3.33814"
                           yFract="0.38860089"
                           z3="7.47748"
                           zFract="0.87047138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.11497"
                           xFract="0.12979633"
                           y3="3.15683"
                           yFract="0.36749415"
                           z3="5.41298"
                           zFract="0.63013799"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2472"
                           xFract="0.37801434"
                           y3="1.02134"
                           yFract="0.11889664"
                           z3="5.24428"
                           zFract="0.61049922"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11755"
                           xFract="0.13009668"
                           y3="1.06528"
                           yFract="0.1240118"
                           z3="7.66693"
                           zFract="0.89252571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33079"
                           xFract="0.62057005"
                           y3="7.69755"
                           yFract="0.89609026"
                           z3="5.40161"
                           zFract="0.62881438"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51531"
                           xFract="0.87487527"
                           y3="7.50941"
                           yFract="0.87418843"
                           z3="7.44956"
                           zFract="0.86722115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.35023"
                           xFract="0.39000831"
                           y3="3.21263"
                           yFract="0.37398997"
                           z3="3.28657"
                           zFract="0.3825975"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.91652"
                           xFract="0.10669429"
                           y3="3.27151"
                           yFract="0.38084433"
                           z3="0.99575"
                           zFract="0.11591765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22942"
                           xFract="0.37594453"
                           y3="0.99607"
                           yFract="0.1159549"
                           z3="1.01819"
                           zFract="0.11852994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32649"
                           xFract="0.62006948"
                           y3="1.05393"
                           yFract="0.12269052"
                           z3="7.56496"
                           zFract="0.88065514"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.61819"
                           xFract="0.88685177"
                           y3="1.22186"
                           yFract="0.14223965"
                           z3="5.32678"
                           zFract="0.62010324"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.3775"
                           xFract="0.74242007"
                           y3="6.48687"
                           yFract="0.7551521"
                           z3="2.14747"
                           zFract="0.24999213"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.28035"
                           xFract="0.49828581"
                           y3="4.22938"
                           yFract="0.49235227"
                           z3="0.18553"
                           zFract="0.02159799"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28336"
                           xFract="0.49863621"
                           y3="8.57572"
                           yFract="0.99832014"
                           z3="4.11888"
                           zFract="0.4794887"/>
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                           id="a36"
                           x3="8.55702"
                           xFract="0.99614323"
                           y3="4.32667"
                           yFract="0.50367803"
                           z3="4.28822"
                           zFract="0.49920198"/>
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                           id="a37"
                           x3="4.20044"
                           xFract="0.4889833"
                           y3="8.49097"
                           yFract="0.98845419"
                           z3="0.0881"
                           zFract="0.01025593"/>
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                           id="a38"
                           x3="6.34141"
                           xFract="0.73821875"
                           y3="2.07785"
                           yFract="0.2418875"
                           z3="2.14697"
                           zFract="0.24993393"/>
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                           id="a39"
                           x3="6.38941"
                           xFract="0.74380655"
                           y3="6.41416"
                           yFract="0.74668775"
                           z3="6.48113"
                           zFract="0.75448389"/>
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                           id="a40"
                           x3="2.24261"
                           xFract="0.26106761"
                           y3="6.37347"
                           yFract="0.74195093"
                           z3="6.4536"
                           zFract="0.75127906"/>
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                           x3="0.01281"
                           xFract="0.00149124"
                           y3="4.4057"
                           yFract="0.51287811"
                           z3="8.44831"
                           zFract="0.98348803"/>
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                           id="a42"
                           x3="2.24852"
                           xFract="0.26175561"
                           y3="6.36463"
                           yFract="0.74092185"
                           z3="2.20726"
                           zFract="0.25695243"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06592"
                           xFract="0.00767391"
                           y3="0.07681"
                           yFract="0.00894164"
                           z3="4.21777"
                           zFract="0.49100072"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.18002"
                           xFract="0.25378136"
                           y3="2.04551"
                           yFract="0.23812273"
                           z3="6.46456"
                           zFract="0.75255494"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.45192"
                           xFract="0.98390828"
                           y3="8.49799"
                           yFract="0.9892714"
                           z3="0.19591"
                           zFract="0.02280635"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.32665"
                           xFract="0.27085091"
                           y3="2.21037"
                           yFract="0.25731447"
                           z3="2.10754"
                           zFract="0.24534379"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.29214"
                           xFract="0.73248311"
                           y3="2.10524"
                           yFract="0.24507604"
                           z3="6.37947"
                           zFract="0.74264941"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.40187"
                           xFract="0.51243225"
                           y3="4.3466"
                           yFract="0.50599813"
                           z3="4.15058"
                           zFract="0.48317897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.19201"
                           xFract="0.13876474"
                           y3="1.23522"
                           yFract="0.14379492"
                           z3="3.23838"
                           zFract="0.37698758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33872"
                           xFract="0.6214932"
                           y3="5.44629"
                           yFract="0.63401568"
                           z3="3.1320"
                           zFract="0.36460363"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54368"
                           xFract="0.87817789"
                           y3="5.38436"
                           yFract="0.62680626"
                           z3="1.00545"
                           zFract="0.11704685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.43395"
                           xFract="0.86540395"
                           y3="3.1696"
                           yFract="0.36898074"
                           z3="3.09679"
                           zFract="0.36050475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47533"
                           xFract="0.6373963"
                           y3="3.16976"
                           yFract="0.36899937"
                           z3="0.99203"
                           zFract="0.11548459"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53707"
                           xFract="0.8774084"
                           y3="1.12183"
                           yFract="0.13059492"
                           z3="1.18923"
                           zFract="0.13844112"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.42855"
                           xFract="0.63195053"
                           y3="0.99697"
                           yFract="0.11605967"
                           z3="3.30887"
                           zFract="0.38519349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.27735"
                           xFract="0.61434897"
                           y3="7.53866"
                           yFract="0.8775935"
                           z3="1.05989"
                           zFract="0.12338434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.62916"
                           xFract="0.88812882"
                           y3="7.50435"
                           yFract="0.87359939"
                           z3="3.34535"
                           zFract="0.38944022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22845"
                           xFract="0.37583161"
                           y3="7.45452"
                           yFract="0.86779856"
                           z3="7.59079"
                           zFract="0.88366207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06514"
                           xFract="0.1239955"
                           y3="7.33608"
                           yFract="0.85401067"
                           z3="5.32133"
                           zFract="0.61946879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11154"
                           xFract="0.36222184"
                           y3="5.40192"
                           yFract="0.62885047"
                           z3="5.27739"
                           zFract="0.61435363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03987"
                           xFract="0.12105376"
                           y3="5.37849"
                           yFract="0.62612292"
                           z3="7.45436"
                           zFract="0.86777993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52845"
                           xFract="0.87640492"
                           y3="3.20949"
                           yFract="0.37362443"
                           z3="7.31481"
                           zFract="0.85153458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.26294"
                           xFract="0.61267147"
                           y3="3.23112"
                           yFract="0.37614243"
                           z3="5.4045"
                           zFract="0.62915081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20794"
                           xFract="0.37344399"
                           y3="7.50483"
                           yFract="0.87365526"
                           z3="3.26148"
                           zFract="0.37967671"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07027"
                           xFract="0.1245927"
                           y3="7.46362"
                           yFract="0.86885791"
                           z3="1.07371"
                           zFract="0.12499316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20694"
                           xFract="0.37332758"
                           y3="5.28164"
                           yFract="0.61484838"
                           z3="1.19662"
                           zFract="0.1393014"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.04846"
                           xFract="0.12205374"
                           y3="5.39962"
                           yFract="0.62858272"
                           z3="3.20658"
                           zFract="0.37328567"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35859"
                           xFract="0.62380632"
                           y3="5.3192"
                           yFract="0.61922083"
                           z3="7.68401"
                           zFract="0.89451404"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56519"
                           xFract="0.88068192"
                           y3="5.40648"
                           yFract="0.62938131"
                           z3="5.45624"
                           zFract="0.63517399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.14267"
                           xFract="0.36584575"
                           y3="3.34604"
                           yFract="0.38952054"
                           z3="7.47516"
                           zFract="0.87020131"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.11704"
                           xFract="0.13003731"
                           y3="3.15305"
                           yFract="0.36705411"
                           z3="5.41525"
                           zFract="0.63040224"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24854"
                           xFract="0.37817033"
                           y3="1.01819"
                           yFract="0.11852994"
                           z3="5.23628"
                           zFract="0.60956792"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11969"
                           xFract="0.1303458"
                           y3="1.06397"
                           yFract="0.1238593"
                           z3="7.67786"
                           zFract="0.8937981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32875"
                           xFract="0.62033257"
                           y3="7.70909"
                           yFract="0.89743366"
                           z3="5.40437"
                           zFract="0.62913568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5155"
                           xFract="0.87489738"
                           y3="7.50933"
                           yFract="0.87417912"
                           z3="7.44562"
                           zFract="0.86676249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.35815"
                           xFract="0.3909303"
                           y3="3.21123"
                           yFract="0.37382699"
                           z3="3.29012"
                           zFract="0.38301076"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.90706"
                           xFract="0.10559303"
                           y3="3.27392"
                           yFract="0.38112488"
                           z3="0.99144"
                           zFract="0.11541591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22857"
                           xFract="0.37584558"
                           y3="0.99229"
                           yFract="0.11551486"
                           z3="1.01576"
                           zFract="0.11824706"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32301"
                           xFract="0.61966436"
                           y3="1.05192"
                           yFract="0.12245653"
                           z3="7.56873"
                           zFract="0.88109402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.62499"
                           xFract="0.88764338"
                           y3="1.2317"
                           yFract="0.14338515"
                           z3="5.32385"
                           zFract="0.61976215"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38159"
                           xFract="0.7428962"
                           y3="6.4937"
                           yFract="0.75594719"
                           z3="2.14479"
                           zFract="0.24968015"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.27653"
                           xFract="0.49784112"
                           y3="4.2266"
                           yFract="0.49202865"
                           z3="0.19025"
                           zFract="0.02214746"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28207"
                           xFract="0.49848604"
                           y3="8.57408"
                           yFract="0.99812922"
                           z3="4.11707"
                           zFract="0.479278"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.55465"
                           xFract="0.99586733"
                           y3="4.32393"
                           yFract="0.50335906"
                           z3="4.28721"
                           zFract="0.4990844"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.19789"
                           xFract="0.48868645"
                           y3="8.48797"
                           yFract="0.98810495"
                           z3="0.08443"
                           zFract="0.0098287"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.33521"
                           xFract="0.73749699"
                           y3="2.07292"
                           yFract="0.24131359"
                           z3="2.14767"
                           zFract="0.25001542"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.38192"
                           xFract="0.74293462"
                           y3="6.41383"
                           yFract="0.74664934"
                           z3="6.48227"
                           zFract="0.7546166"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.24289"
                           xFract="0.26110021"
                           y3="6.37423"
                           yFract="0.74203941"
                           z3="6.45959"
                           zFract="0.75197637"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.00473"
                           xFract="0.00055063"
                           y3="4.40501"
                           yFract="0.51279778"
                           z3="8.44177"
                           zFract="0.9827267"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.24848"
                           xFract="0.26175095"
                           y3="6.36544"
                           yFract="0.74101614"
                           z3="2.21065"
                           zFract="0.25734707"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.07576"
                           xFract="0.0088194"
                           y3="0.08472"
                           yFract="0.00986246"
                           z3="4.21918"
                           zFract="0.49116487"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.18405"
                           xFract="0.2542505"
                           y3="2.03816"
                           yFract="0.23726709"
                           z3="6.46578"
                           zFract="0.75269696"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.44518"
                           xFract="0.98312366"
                           y3="8.49437"
                           yFract="0.98884999"
                           z3="0.20106"
                           zFract="0.02340588"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.33361"
                           xFract="0.27166114"
                           y3="2.21636"
                           yFract="0.25801178"
                           z3="2.1025"
                           zFract="0.24475707"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.28665"
                           xFract="0.73184401"
                           y3="2.10118"
                           yFract="0.2446034"
                           z3="6.37745"
                           zFract="0.74241425"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.40594"
                           xFract="0.51290604"
                           y3="4.35147"
                           yFract="0.50656506"
                           z3="4.15232"
                           zFract="0.48338153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s13;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.19987"
                           xFract="0.13967975"
                           y3="1.24572"
                           yFract="0.14501725"
                           z3="3.23926"
                           zFract="0.37709003"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3371"
                           xFract="0.62130461"
                           y3="5.4515"
                           yFract="0.63462219"
                           z3="3.12604"
                           zFract="0.36390982"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54453"
                           xFract="0.87827684"
                           y3="5.38615"
                           yFract="0.62701464"
                           z3="1.00184"
                           zFract="0.1166266"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42986"
                           xFract="0.86492783"
                           y3="3.16748"
                           yFract="0.36873395"
                           z3="3.08986"
                           zFract="0.35969801"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.48257"
                           xFract="0.63823913"
                           y3="3.16594"
                           yFract="0.36855467"
                           z3="0.98707"
                           zFract="0.11490719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53839"
                           xFract="0.87756206"
                           y3="1.12491"
                           yFract="0.13095347"
                           z3="1.19665"
                           zFract="0.1393049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.43374"
                           xFract="0.63255471"
                           y3="0.99328"
                           yFract="0.11563011"
                           z3="3.31329"
                           zFract="0.38570804"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.27303"
                           xFract="0.61384607"
                           y3="7.53854"
                           yFract="0.87757953"
                           z3="1.06051"
                           zFract="0.12345651"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.6347"
                           xFract="0.88877374"
                           y3="7.50202"
                           yFract="0.87332814"
                           z3="3.35174"
                           zFract="0.39018409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22833"
                           xFract="0.37581764"
                           y3="7.44986"
                           yFract="0.86725607"
                           z3="7.5949"
                           zFract="0.88414053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.0642"
                           xFract="0.12388607"
                           y3="7.3251"
                           yFract="0.85273246"
                           z3="5.31781"
                           zFract="0.61905902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10671"
                           xFract="0.36165956"
                           y3="5.40192"
                           yFract="0.62885047"
                           z3="5.26924"
                           zFract="0.61340487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03964"
                           xFract="0.12102699"
                           y3="5.38076"
                           yFract="0.62638718"
                           z3="7.44859"
                           zFract="0.86710823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52934"
                           xFract="0.87650853"
                           y3="3.20902"
                           yFract="0.37356972"
                           z3="7.30202"
                           zFract="0.85004567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.2554"
                           xFract="0.61179372"
                           y3="3.23265"
                           yFract="0.37632054"
                           z3="5.4059"
                           zFract="0.62931379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20599"
                           xFract="0.37321699"
                           y3="7.50286"
                           yFract="0.87342593"
                           z3="3.26309"
                           zFract="0.37986413"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07119"
                           xFract="0.1246998"
                           y3="7.45905"
                           yFract="0.8683259"
                           z3="1.07488"
                           zFract="0.12512936"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20667"
                           xFract="0.37329615"
                           y3="5.27531"
                           yFract="0.61411149"
                           z3="1.20403"
                           zFract="0.14016402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.04647"
                           xFract="0.12182208"
                           y3="5.40128"
                           yFract="0.62877596"
                           z3="3.20599"
                           zFract="0.37321699"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35804"
                           xFract="0.62374229"
                           y3="5.3161"
                           yFract="0.61885995"
                           z3="7.69475"
                           zFract="0.89576431"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56837"
                           xFract="0.88105211"
                           y3="5.40885"
                           yFract="0.6296572"
                           z3="5.46166"
                           zFract="0.63580494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.13793"
                           xFract="0.36529396"
                           y3="3.35406"
                           yFract="0.39045417"
                           z3="7.47283"
                           zFract="0.86993007"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.11904"
                           xFract="0.13027013"
                           y3="3.14927"
                           yFract="0.36661408"
                           z3="5.41747"
                           zFract="0.63066068"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24982"
                           xFract="0.37831934"
                           y3="1.01506"
                           yFract="0.11816557"
                           z3="5.22822"
                           zFract="0.60862963"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12176"
                           xFract="0.13058677"
                           y3="1.06256"
                           yFract="0.12369516"
                           z3="7.68909"
                           zFract="0.89510541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32675"
                           xFract="0.62009975"
                           y3="7.72074"
                           yFract="0.89878986"
                           z3="5.40728"
                           zFract="0.62947444"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51571"
                           xFract="0.87492183"
                           y3="7.5093"
                           yFract="0.87417563"
                           z3="7.44169"
                           zFract="0.86630498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.36611"
                           xFract="0.39185694"
                           y3="3.20969"
                           yFract="0.37364771"
                           z3="3.29362"
                           zFract="0.38341821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.89758"
                           xFract="0.10448944"
                           y3="3.27623"
                           yFract="0.38139379"
                           z3="0.98719"
                           zFract="0.11492116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22748"
                           xFract="0.37571869"
                           y3="0.98867"
                           yFract="0.11509345"
                           z3="1.01349"
                           zFract="0.1179828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31938"
                           xFract="0.61924179"
                           y3="1.0498"
                           yFract="0.12220974"
                           z3="7.57262"
                           zFract="0.88154686"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.63189"
                           xFract="0.88844662"
                           y3="1.2417"
                           yFract="0.14454928"
                           z3="5.32086"
                           zFract="0.61941408"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38687"
                           xFract="0.74351086"
                           y3="6.5011"
                           yFract="0.75680865"
                           z3="2.14174"
                           zFract="0.24932509"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.27233"
                           xFract="0.49735218"
                           y3="4.22389"
                           yFract="0.49171317"
                           z3="0.19399"
                           zFract="0.02258284"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28072"
                           xFract="0.49832888"
                           y3="8.5723"
                           yFract="0.99792201"
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                           xFract="0.99558561"
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                           yFract="0.50296443"
                           z3="4.28611"
                           zFract="0.49895635"/>
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                           x3="4.19588"
                           xFract="0.48845246"
                           y3="8.48546"
                           yFract="0.98781275"
                           z3="0.07943"
                           zFract="0.00924664"/>
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                           y3="2.06792"
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                           z3="2.14851"
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                           z3="6.46616"
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                           y3="0.09303"
                           yFract="0.01082985"
                           z3="4.2214"
                           zFract="0.4914233"/>
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                           x3="2.18838"
                           xFract="0.25475457"
                           y3="2.03064"
                           yFract="0.23639167"
                           z3="6.46701"
                           zFract="0.75284015"/>
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                           x3="8.43871"
                           xFract="0.98237047"
                           y3="8.49097"
                           yFract="0.98845419"
                           z3="0.20528"
                           zFract="0.02389714"/>
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                           id="a46"
                           x3="2.34002"
                           xFract="0.27240734"
                           y3="2.22265"
                           yFract="0.25874402"
                           z3="2.09709"
                           zFract="0.24412728"/>
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                           x3="6.28167"
                           xFract="0.73126427"
                           y3="2.09688"
                           yFract="0.24410283"
                           z3="6.37567"
                           zFract="0.74220704"/>
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                           id="a48"
                           x3="4.40965"
                           xFract="0.51333793"
                           y3="4.35663"
                           yFract="0.50716575"
                           z3="4.1556"
                           zFract="0.48376336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.20793"
                           xFract="0.14061803"
                           y3="1.25644"
                           yFract="0.14626519"
                           z3="3.24013"
                           zFract="0.37719131"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33551"
                           xFract="0.62111952"
                           y3="5.45685"
                           yFract="0.635245"
                           z3="3.11994"
                           zFract="0.3631997"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54528"
                           xFract="0.87836415"
                           y3="5.38808"
                           yFract="0.62723932"
                           z3="0.99826"
                           zFract="0.11620984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42587"
                           xFract="0.86446334"
                           y3="3.1655"
                           yFract="0.36850345"
                           z3="3.08295"
                           zFract="0.35889361"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.48996"
                           xFract="0.63909941"
                           y3="3.16201"
                           yFract="0.36809717"
                           z3="0.98201"
                           zFract="0.11431814"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53977"
                           xFract="0.87772271"
                           y3="1.12801"
                           yFract="0.13131435"
                           z3="1.2042"
                           zFract="0.14018381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.43919"
                           xFract="0.63318916"
                           y3="0.98967"
                           yFract="0.11520986"
                           z3="3.31765"
                           zFract="0.3862156"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26885"
                           xFract="0.61335947"
                           y3="7.53821"
                           yFract="0.87754111"
                           z3="1.06134"
                           zFract="0.12355314"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.64017"
                           xFract="0.88941052"
                           y3="7.4995"
                           yFract="0.87303479"
                           z3="3.3581"
                           zFract="0.39092448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22812"
                           xFract="0.37579319"
                           y3="7.44499"
                           yFract="0.86668915"
                           z3="7.59899"
                           zFract="0.88461666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06319"
                           xFract="0.1237685"
                           y3="7.31399"
                           yFract="0.85143912"
                           z3="5.31415"
                           zFract="0.61863295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10202"
                           xFract="0.36111359"
                           y3="5.4017"
                           yFract="0.62882486"
                           z3="5.26069"
                           zFract="0.61240954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03959"
                           xFract="0.12102117"
                           y3="5.38324"
                           yFract="0.62667588"
                           z3="7.44254"
                           zFract="0.86640394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53024"
                           xFract="0.8766133"
                           y3="3.20856"
                           yFract="0.37351617"
                           z3="7.28899"
                           zFract="0.84852881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.24764"
                           xFract="0.61089036"
                           y3="3.2343"
                           yFract="0.37651262"
                           z3="5.40724"
                           zFract="0.62946978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20386"
                           xFract="0.37296903"
                           y3="7.50068"
                           yFract="0.87317215"
                           z3="3.26462"
                           zFract="0.38004225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07223"
                           xFract="0.12482087"
                           y3="7.45427"
                           yFract="0.86776945"
                           z3="1.07621"
                           zFract="0.12528419"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20646"
                           xFract="0.3732717"
                           y3="5.26877"
                           yFract="0.61335016"
                           z3="1.21154"
                           zFract="0.14103828"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.04438"
                           xFract="0.12157878"
                           y3="5.40292"
                           yFract="0.62896688"
                           z3="3.20545"
                           zFract="0.37315412"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3575"
                           xFract="0.62367943"
                           y3="5.31297"
                           yFract="0.61849558"
                           z3="7.70567"
                           zFract="0.89703553"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57161"
                           xFract="0.88142928"
                           y3="5.41125"
                           yFract="0.62993659"
                           z3="5.46715"
                           zFract="0.63644405"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.13313"
                           xFract="0.36473518"
                           y3="3.36223"
                           yFract="0.39140526"
                           z3="7.47048"
                           zFract="0.8696565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12099"
                           xFract="0.13049714"
                           y3="3.14548"
                           yFract="0.36617287"
                           z3="5.41964"
                           zFract="0.63091329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25102"
                           xFract="0.37845904"
                           y3="1.01196"
                           yFract="0.11780469"
                           z3="5.22011"
                           zFract="0.60768553"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12378"
                           xFract="0.13082193"
                           y3="1.06103"
                           yFract="0.12351705"
                           z3="7.70063"
                           zFract="0.89644881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32481"
                           xFract="0.61987391"
                           y3="7.7325"
                           yFract="0.90015887"
                           z3="5.41036"
                           zFract="0.62983299"/>
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                           id="a27"
                           x3="7.51594"
                           xFract="0.87494861"
                           y3="7.50931"
                           yFract="0.87417679"
                           z3="7.43776"
                           zFract="0.86584748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.37411"
                           xFract="0.39278824"
                           y3="3.2080"
                           yFract="0.37345098"
                           z3="3.29706"
                           zFract="0.38381866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.88809"
                           xFract="0.10338469"
                           y3="3.27844"
                           yFract="0.38165107"
                           z3="0.98299"
                           zFract="0.11443222"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22614"
                           xFract="0.3755627"
                           y3="0.98523"
                           yFract="0.11469299"
                           z3="1.01138"
                           zFract="0.11773717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31562"
                           xFract="0.61880408"
                           y3="1.04757"
                           yFract="0.12195014"
                           z3="7.57662"
                           zFract="0.88201251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.63891"
                           xFract="0.88926384"
                           y3="1.25187"
                           yFract="0.14573319"
                           z3="5.31781"
                           zFract="0.61905902"/>
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                           x3="6.39335"
                           xFract="0.74426521"
                           y3="6.50905"
                           yFract="0.75773413"
                           z3="2.13833"
                           zFract="0.24892812"/>
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                           xFract="0.49682367"
                           y3="4.22121"
                           yFract="0.49140118"
                           z3="0.19676"
                           zFract="0.0229053"/>
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                           xFract="0.4981694"
                           y3="8.57038"
                           yFract="0.9976985"
                           z3="4.11727"
                           zFract="0.47930128"/>
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                           xFract="0.99529691"
                           y3="4.31649"
                           yFract="0.50249296"
                           z3="4.28492"
                           zFract="0.49881782"/>
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                           xFract="0.48828482"
                           y3="8.48346"
                           yFract="0.98757993"
                           z3="0.07311"
                           zFract="0.00851091"/>
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                           x3="6.3228"
                           xFract="0.73605232"
                           y3="2.06285"
                           yFract="0.24014132"
                           z3="2.14949"
                           zFract="0.25022729"/>
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                           xFract="0.74097307"
                           y3="6.41378"
                           yFract="0.74664352"
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                           zFract="0.75483313"/>
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                           xFract="0.26094771"
                           y3="6.37761"
                           yFract="0.74243288"
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                           zFract="0.75356423"/>
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                           xFract="0.99823748"
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                           yFract="0.5122844"
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                           yFract="0.74146782"
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                           yFract="0.01183914"
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                           zFract="0.49177254"/>
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                           xFract="0.25529006"
                           y3="2.02294"
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                           yFract="0.988084"
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                           y3="2.22925"
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                           y3="2.09238"
                           yFract="0.24357898"
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                           xFract="0.51372442"
                           y3="4.36211"
                           yFract="0.50780369"
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                           zFract="0.48432098"/>
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                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.21618"
                           xFract="0.14157843"
                           y3="1.26739"
                           yFract="0.14753991"
                           z3="3.24097"
                           zFract="0.37728909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33395"
                           xFract="0.62093792"
                           y3="5.46235"
                           yFract="0.63588527"
                           z3="3.11368"
                           zFract="0.36247096"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54591"
                           xFract="0.87843749"
                           y3="5.39017"
                           yFract="0.62748262"
                           z3="0.99473"
                           zFract="0.11579891"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42197"
                           xFract="0.86400933"
                           y3="3.16364"
                           yFract="0.36828692"
                           z3="3.07605"
                           zFract="0.35809036"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49749"
                           xFract="0.639976"
                           y3="3.15798"
                           yFract="0.36762803"
                           z3="0.97685"
                           zFract="0.11371745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54122"
                           xFract="0.87789151"
                           y3="1.13113"
                           yFract="0.13167756"
                           z3="1.21185"
                           zFract="0.14107437"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.44491"
                           xFract="0.63385503"
                           y3="0.98613"
                           yFract="0.11479776"
                           z3="3.32197"
                           zFract="0.3867185"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2648"
                           xFract="0.612888"
                           y3="7.53768"
                           yFract="0.87747941"
                           z3="1.0624"
                           zFract="0.12367653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.64558"
                           xFract="0.89004031"
                           y3="7.49679"
                           yFract="0.87271931"
                           z3="3.36443"
                           zFract="0.39166137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2278"
                           xFract="0.37575594"
                           y3="7.43992"
                           yFract="0.86609893"
                           z3="7.60305"
                           zFract="0.88508929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06211"
                           xFract="0.12364277"
                           y3="7.30275"
                           yFract="0.85013065"
                           z3="5.31036"
                           zFract="0.61819175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.09745"
                           xFract="0.36058159"
                           y3="5.40127"
                           yFract="0.6287748"
                           z3="5.25177"
                           zFract="0.61137114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03971"
                           xFract="0.12103514"
                           y3="5.38589"
                           yFract="0.62698438"
                           z3="7.43623"
                           zFract="0.86566937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53115"
                           xFract="0.87671924"
                           y3="3.20812"
                           yFract="0.37346495"
                           z3="7.27572"
                           zFract="0.84698402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.23967"
                           xFract="0.60996255"
                           y3="3.23606"
                           yFract="0.37671751"
                           z3="5.40854"
                           zFract="0.62962112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20155"
                           xFract="0.37270012"
                           y3="7.49831"
                           yFract="0.87289625"
                           z3="3.26606"
                           zFract="0.38020988"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0734"
                           xFract="0.12495707"
                           y3="7.44929"
                           yFract="0.86718972"
                           z3="1.07768"
                           zFract="0.12545531"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20629"
                           xFract="0.37325191"
                           y3="5.26204"
                           yFract="0.6125667"
                           z3="1.21917"
                           zFract="0.1419265"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.04217"
                           xFract="0.12132151"
                           y3="5.40452"
                           yFract="0.62915314"
                           z3="3.20498"
                           zFract="0.37309941"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35698"
                           xFract="0.62361889"
                           y3="5.30981"
                           yFract="0.61812772"
                           z3="7.71678"
                           zFract="0.89832887"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57492"
                           xFract="0.88181461"
                           y3="5.41369"
                           yFract="0.63022064"
                           z3="5.4727"
                           zFract="0.63709014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.12826"
                           xFract="0.36416825"
                           y3="3.37054"
                           yFract="0.39237265"
                           z3="7.4681"
                           zFract="0.86937944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12289"
                           xFract="0.13071832"
                           y3="3.14168"
                           yFract="0.36573051"
                           z3="5.42176"
                           zFract="0.63116009"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25215"
                           xFract="0.37859058"
                           y3="1.0089"
                           yFract="0.11744847"
                           z3="5.21195"
                           zFract="0.6067356"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12575"
                           xFract="0.13105126"
                           y3="1.0594"
                           yFract="0.1233273"
                           z3="7.71247"
                           zFract="0.89782713"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32292"
                           xFract="0.61965389"
                           y3="7.74436"
                           yFract="0.90153953"
                           z3="5.41361"
                           zFract="0.63021133"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5162"
                           xFract="0.87497887"
                           y3="7.50937"
                           yFract="0.87418378"
                           z3="7.43383"
                           zFract="0.86538998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.38215"
                           xFract="0.3937242"
                           y3="3.20615"
                           yFract="0.37323561"
                           z3="3.30044"
                           zFract="0.38421214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.87856"
                           xFract="0.10227528"
                           y3="3.28056"
                           yFract="0.38189786"
                           z3="0.97885"
                           zFract="0.11395028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22456"
                           xFract="0.37537877"
                           y3="0.98196"
                           yFract="0.11431232"
                           z3="1.00944"
                           zFract="0.11751133"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31173"
                           xFract="0.61835123"
                           y3="1.04523"
                           yFract="0.12167773"
                           z3="7.58073"
                           zFract="0.88249096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.64606"
                           xFract="0.89009619"
                           y3="1.26223"
                           yFract="0.14693922"
                           z3="5.31468"
                           zFract="0.61869465"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.40101"
                           xFract="0.74515693"
                           y3="6.51753"
                           yFract="0.7587213"
                           z3="2.1346"
                           zFract="0.24849391"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.26293"
                           xFract="0.49625791"
                           y3="4.21851"
                           yFract="0.49108687"
                           z3="0.19857"
                           zFract="0.02311601"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27798"
                           xFract="0.49800991"
                           y3="8.5683"
                           yFract="0.99745636"
                           z3="4.11921"
                           zFract="0.47952712"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.54722"
                           xFract="0.99500238"
                           y3="4.3118"
                           yFract="0.50194698"
                           z3="4.28364"
                           zFract="0.49866881"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.19358"
                           xFract="0.48818471"
                           y3="8.48199"
                           yFract="0.9874088"
                           z3="0.06552"
                           zFract="0.00762734"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.31661"
                           xFract="0.73533172"
                           y3="2.05774"
                           yFract="0.23954645"
                           z3="2.15062"
                           zFract="0.25035883"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.35573"
                           xFract="0.73988578"
                           y3="6.41406"
                           yFract="0.74667611"
                           z3="6.48487"
                           zFract="0.75491927"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.24012"
                           xFract="0.26077774"
                           y3="6.38014"
                           yFract="0.7427274"
                           z3="6.4807"
                           zFract="0.75443383"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.56332"
                           xFract="0.99687662"
                           y3="4.39697"
                           yFract="0.51186183"
                           z3="8.42266"
                           zFract="0.98050206"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.24266"
                           xFract="0.26107343"
                           y3="6.37234"
                           yFract="0.74181939"
                           z3="2.22003"
                           zFract="0.25843902"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.11004"
                           xFract="0.01281002"
                           y3="0.11068"
                           yFract="0.01288452"
                           z3="4.22816"
                           zFract="0.49221025"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.19785"
                           xFract="0.25585699"
                           y3="2.01508"
                           yFract="0.2345803"
                           z3="6.46955"
                           zFract="0.75313584"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.42674"
                           xFract="0.98097702"
                           y3="8.48484"
                           yFract="0.98774058"
                           z3="0.21096"
                           zFract="0.02455836"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.35118"
                           xFract="0.2737065"
                           y3="2.23617"
                           yFract="0.26031791"
                           z3="2.08515"
                           zFract="0.24273731"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.27323"
                           xFract="0.73028175"
                           y3="2.08766"
                           yFract="0.24302951"
                           z3="6.37276"
                           zFract="0.74186828"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41592"
                           xFract="0.51406784"
                           y3="4.36792"
                           yFract="0.50848005"
                           z3="4.16666"
                           zFract="0.48505089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.22463"
                           xFract="0.14256212"
                           y3="1.27859"
                           yFract="0.14884373"
                           z3="3.24179"
                           zFract="0.37738455"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33242"
                           xFract="0.6207598"
                           y3="5.4680"
                           yFract="0.636543"
                           z3="3.10725"
                           zFract="0.36172243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54641"
                           xFract="0.87849569"
                           y3="5.39242"
                           yFract="0.62774455"
                           z3="0.99125"
                           zFract="0.11539379"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41817"
                           xFract="0.86356697"
                           y3="3.16193"
                           yFract="0.36808786"
                           z3="3.06918"
                           zFract="0.35729061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50517"
                           xFract="0.64087005"
                           y3="3.15385"
                           yFract="0.36714724"
                           z3="0.97156"
                           zFract="0.11310163"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54274"
                           xFract="0.87806846"
                           y3="1.13426"
                           yFract="0.13204193"
                           z3="1.21962"
                           zFract="0.14197889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.4509"
                           xFract="0.63455235"
                           y3="0.98264"
                           yFract="0.11439148"
                           z3="3.32627"
                           zFract="0.38721907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26088"
                           xFract="0.61243166"
                           y3="7.53693"
                           yFract="0.8773921"
                           z3="1.06367"
                           zFract="0.12382438"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.65096"
                           xFract="0.89066661"
                           y3="7.49392"
                           yFract="0.8723852"
                           z3="3.37075"
                           zFract="0.39239709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22738"
                           xFract="0.37570705"
                           y3="7.43463"
                           yFract="0.86548311"
                           z3="7.60708"
                           zFract="0.88555843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06095"
                           xFract="0.12350773"
                           y3="7.29139"
                           yFract="0.8488082"
                           z3="5.30642"
                           zFract="0.61773308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.09299"
                           xFract="0.36006239"
                           y3="5.40065"
                           yFract="0.62870262"
                           z3="5.24247"
                           zFract="0.61028851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03995"
                           xFract="0.12106307"
                           y3="5.38869"
                           yFract="0.62731033"
                           z3="7.42969"
                           zFract="0.86490804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53207"
                           xFract="0.87682634"
                           y3="3.20769"
                           yFract="0.37341489"
                           z3="7.26219"
                           zFract="0.84540896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.2315"
                           xFract="0.60901146"
                           y3="3.23793"
                           yFract="0.3769352"
                           z3="5.4098"
                           zFract="0.6297678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19907"
                           xFract="0.37241141"
                           y3="7.49575"
                           yFract="0.87259824"
                           z3="3.26743"
                           zFract="0.38036936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07469"
                           xFract="0.12510724"
                           y3="7.44411"
                           yFract="0.8665867"
                           z3="1.07929"
                           zFract="0.12564274"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20617"
                           xFract="0.37323794"
                           y3="5.25512"
                           yFract="0.61176113"
                           z3="1.22693"
                           zFract="0.14282986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.03983"
                           xFract="0.1210491"
                           y3="5.40609"
                           yFract="0.62933591"
                           z3="3.20458"
                           zFract="0.37305285"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35648"
                           xFract="0.62356069"
                           y3="5.30664"
                           yFract="0.61775869"
                           z3="7.72806"
                           zFract="0.899642"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57829"
                           xFract="0.88220692"
                           y3="5.41618"
                           yFract="0.63051051"
                           z3="5.47832"
                           zFract="0.63774437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.12332"
                           xFract="0.36359317"
                           y3="3.37898"
                           yFract="0.39335517"
                           z3="7.46569"
                           zFract="0.86909888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12474"
                           xFract="0.13093368"
                           y3="3.13787"
                           yFract="0.36528697"
                           z3="5.42384"
                           zFract="0.63140223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25317"
                           xFract="0.37870932"
                           y3="1.0059"
                           yFract="0.11709923"
                           z3="5.20375"
                           zFract="0.60578102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12767"
                           xFract="0.13127477"
                           y3="1.05765"
                           yFract="0.12312357"
                           z3="7.72464"
                           zFract="0.89924387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3211"
                           xFract="0.61944202"
                           y3="7.75633"
                           yFract="0.90293298"
                           z3="5.41706"
                           zFract="0.63061295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51648"
                           xFract="0.87501147"
                           y3="7.50947"
                           yFract="0.87419542"
                           z3="7.42989"
                           zFract="0.86493132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.39025"
                           xFract="0.39466714"
                           y3="3.20415"
                           yFract="0.37300279"
                           z3="3.30375"
                           zFract="0.38459746"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.86902"
                           xFract="0.1011647"
                           y3="3.28258"
                           yFract="0.38213301"
                           z3="0.97476"
                           zFract="0.11347415"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22274"
                           xFract="0.37516689"
                           y3="0.97886"
                           yFract="0.11395144"
                           z3="1.00766"
                           zFract="0.11730412"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30772"
                           xFract="0.61788442"
                           y3="1.04278"
                           yFract="0.12139252"
                           z3="7.58495"
                           zFract="0.88298223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.65332"
                           xFract="0.89094134"
                           y3="1.27278"
                           yFract="0.14816737"
                           z3="5.3115"
                           zFract="0.61832446"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.40984"
                           xFract="0.74618485"
                           y3="6.52649"
                           yFract="0.75976436"
                           z3="2.13058"
                           zFract="0.24802593"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.25779"
                           xFract="0.49565955"
                           y3="4.21576"
                           yFract="0.49076673"
                           z3="0.19943"
                           zFract="0.02321612"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27664"
                           xFract="0.49785392"
                           y3="8.56606"
                           yFract="0.99719559"
                           z3="4.12228"
                           zFract="0.4798845"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.54464"
                           xFract="0.99470204"
                           y3="4.30649"
                           yFract="0.50132883"
                           z3="4.28227"
                           zFract="0.49850932"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.19335"
                           xFract="0.48815793"
                           y3="8.48108"
                           yFract="0.98730287"
                           z3="0.05671"
                           zFract="0.00660175"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.31043"
                           xFract="0.73461229"
                           y3="2.05261"
                           yFract="0.23894925"
                           z3="2.15188"
                           zFract="0.25050551"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.3458"
                           xFract="0.7387298"
                           y3="6.41457"
                           yFract="0.74673548"
                           z3="6.48548"
                           zFract="0.75499028"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2382"
                           xFract="0.26055423"
                           y3="6.38316"
                           yFract="0.74307897"
                           z3="6.48844"
                           zFract="0.75533487"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.55054"
                           xFract="0.99538887"
                           y3="4.39246"
                           yFract="0.51133681"
                           z3="8.41619"
                           zFract="0.97974887"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.23883"
                           xFract="0.26062757"
                           y3="6.37602"
                           yFract="0.74224778"
                           z3="2.22272"
                           zFract="0.25875217"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.12294"
                           xFract="0.01431174"
                           y3="0.11992"
                           yFract="0.01396017"
                           z3="4.23264"
                           zFract="0.49273178"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.20298"
                           xFract="0.25645419"
                           y3="2.00706"
                           yFract="0.23364667"
                           z3="6.47088"
                           zFract="0.75329066"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.4213"
                           xFract="0.98034374"
                           y3="8.4821"
                           yFract="0.98742161"
                           z3="0.21245"
                           zFract="0.02473181"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.35592"
                           xFract="0.2742583"
                           y3="2.24342"
                           yFract="0.2611619"
                           z3="2.07864"
                           zFract="0.24197947"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.26973"
                           xFract="0.72987431"
                           y3="2.08276"
                           yFract="0.24245909"
                           z3="6.37161"
                           zFract="0.74173441"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41846"
                           xFract="0.51436353"
                           y3="4.37411"
                           yFract="0.50920064"
                           z3="4.17437"
                           zFract="0.48594843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.23329"
                           xFract="0.14357025"
                           y3="1.29001"
                           yFract="0.15017316"
                           z3="3.24259"
                           zFract="0.37747768"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33092"
                           xFract="0.62058519"
                           y3="5.47381"
                           yFract="0.63721935"
                           z3="3.10066"
                           zFract="0.36095527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54679"
                           xFract="0.87853993"
                           y3="5.39483"
                           yFract="0.6280251"
                           z3="0.98781"
                           zFract="0.11499333"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41448"
                           xFract="0.8631374"
                           y3="3.16036"
                           yFract="0.36790509"
                           z3="3.06234"
                           zFract="0.35649435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.51298"
                           xFract="0.64177923"
                           y3="3.14965"
                           yFract="0.36665831"
                           z3="0.96615"
                           zFract="0.11247184"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54436"
                           xFract="0.87825705"
                           y3="1.13739"
                           yFract="0.1324063"
                           z3="1.22748"
                           zFract="0.14289389"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45714"
                           xFract="0.63527876"
                           y3="0.9792"
                           yFract="0.11399102"
                           z3="3.33054"
                           zFract="0.38771615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2571"
                           xFract="0.61199162"
                           y3="7.53598"
                           yFract="0.87728151"
                           z3="1.06517"
                           zFract="0.12399899"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.65632"
                           xFract="0.89129058"
                           y3="7.49089"
                           yFract="0.87203247"
                           z3="3.37706"
                           zFract="0.39313166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22684"
                           xFract="0.37564419"
                           y3="7.42912"
                           yFract="0.86484168"
                           z3="7.61107"
                           zFract="0.88602292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.0597"
                           xFract="0.12336222"
                           y3="7.27991"
                           yFract="0.84747179"
                           z3="5.30234"
                           zFract="0.61725812"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08863"
                           xFract="0.35955483"
                           y3="5.39985"
                           yFract="0.62860949"
                           z3="5.23283"
                           zFract="0.60916629"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.0403"
                           xFract="0.12110382"
                           y3="5.39161"
                           yFract="0.62765025"
                           z3="7.42294"
                           zFract="0.86412225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53298"
                           xFract="0.87693227"
                           y3="3.20727"
                           yFract="0.37336599"
                           z3="7.24841"
                           zFract="0.8438048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.22314"
                           xFract="0.60803826"
                           y3="3.23989"
                           yFract="0.37716337"
                           z3="5.41103"
                           zFract="0.62991098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19642"
                           xFract="0.37210292"
                           y3="7.49299"
                           yFract="0.87227694"
                           z3="3.26872"
                           zFract="0.38051954"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07608"
                           xFract="0.12526905"
                           y3="7.43875"
                           yFract="0.86596273"
                           z3="1.08103"
                           zFract="0.1258453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20608"
                           xFract="0.37322746"
                           y3="5.24802"
                           yFract="0.6109346"
                           z3="1.23484"
                           zFract="0.14375069"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.03735"
                           xFract="0.1207604"
                           y3="5.40761"
                           yFract="0.62951285"
                           z3="3.20426"
                           zFract="0.37301559"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3560"
                           xFract="0.62350481"
                           y3="5.30345"
                           yFract="0.61738734"
                           z3="7.73953"
                           zFract="0.90097725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58173"
                           xFract="0.88260738"
                           y3="5.4187"
                           yFract="0.63080387"
                           z3="5.48401"
                           zFract="0.63840676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.1183"
                           xFract="0.36300878"
                           y3="3.38755"
                           yFract="0.39435282"
                           z3="7.46325"
                           zFract="0.86881484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12654"
                           xFract="0.13114322"
                           y3="3.13404"
                           yFract="0.36484111"
                           z3="5.42587"
                           zFract="0.63163854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25409"
                           xFract="0.37881642"
                           y3="1.00297"
                           yFract="0.11675814"
                           z3="5.19554"
                           zFract="0.60482528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12954"
                           xFract="0.13149246"
                           y3="1.05579"
                           yFract="0.12290705"
                           z3="7.73711"
                           zFract="0.90069554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31935"
                           xFract="0.61923829"
                           y3="7.76838"
                           yFract="0.90433575"
                           z3="5.4207"
                           zFract="0.63103669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51676"
                           xFract="0.87504406"
                           y3="7.50961"
                           yFract="0.87421172"
                           z3="7.42595"
                           zFract="0.86447265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.39838"
                           xFract="0.39561357"
                           y3="3.2020"
                           yFract="0.3727525"
                           z3="3.30701"
                           zFract="0.38497697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.85945"
                           xFract="0.10005064"
                           y3="3.28448"
                           yFract="0.3823542"
                           z3="0.97074"
                           zFract="0.11300617"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22066"
                           xFract="0.37492476"
                           y3="0.97594"
                           yFract="0.11361152"
                           z3="1.00605"
                           zFract="0.11711669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30358"
                           xFract="0.61740247"
                           y3="1.04024"
                           yFract="0.12109683"
                           z3="7.58926"
                           zFract="0.88348396"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.6607"
                           xFract="0.89180046"
                           y3="1.2835"
                           yFract="0.14941531"
                           z3="5.30825"
                           zFract="0.61794612"/>
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                           z3="4.28081"
                           zFract="0.49833936"/>
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                           y3="8.48075"
                           yFract="0.98726445"
                           z3="0.04677"
                           zFract="0.00544461"/>
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                           z3="2.15329"
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                           y3="1.99891"
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                           z3="6.47227"
                           zFract="0.75345248"/>
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                           x3="8.41627"
                           xFract="0.97975818"
                           y3="8.47959"
                           yFract="0.98712941"
                           z3="0.21308"
                           zFract="0.02480515"/>
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                           y3="2.25098"
                           yFract="0.26204198"
                           z3="2.07177"
                           zFract="0.24117972"/>
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                           y3="2.07768"
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                           z3="6.37062"
                           zFract="0.74161916"/>
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                           id="a48"
                           x3="4.4206"
                           xFract="0.51461265"
                           y3="4.3807"
                           yFract="0.5099678"
                           z3="4.18342"
                           zFract="0.48700196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.24214"
                           xFract="0.1446005"
                           y3="1.30166"
                           yFract="0.15152936"
                           z3="3.24337"
                           zFract="0.37756848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32947"
                           xFract="0.62041639"
                           y3="5.47976"
                           yFract="0.63791201"
                           z3="3.09391"
                           zFract="0.36016949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54704"
                           xFract="0.87856903"
                           y3="5.39741"
                           yFract="0.62832545"
                           z3="0.98442"
                           zFract="0.11459869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41091"
                           xFract="0.86272181"
                           y3="3.15895"
                           yFract="0.36774095"
                           z3="3.05554"
                           zFract="0.35570274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5209"
                           xFract="0.64270121"
                           y3="3.14538"
                           yFract="0.36616123"
                           z3="0.96059"
                           zFract="0.11182459"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54607"
                           xFract="0.87845611"
                           y3="1.14051"
                           yFract="0.13276951"
                           z3="1.23543"
                           zFract="0.14381937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.46363"
                           xFract="0.63603428"
                           y3="0.9758"
                           yFract="0.11359522"
                           z3="3.3348"
                           zFract="0.38821207"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.25346"
                           xFract="0.61156788"
                           y3="7.53483"
                           yFract="0.87714764"
                           z3="1.06688"
                           zFract="0.12419806"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.66165"
                           xFract="0.89191106"
                           y3="7.48774"
                           yFract="0.87166578"
                           z3="3.38338"
                           zFract="0.39386738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22619"
                           xFract="0.37556852"
                           y3="7.42339"
                           yFract="0.86417464"
                           z3="7.61502"
                           zFract="0.88648275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05837"
                           xFract="0.12320739"
                           y3="7.26832"
                           yFract="0.84612257"
                           z3="5.29811"
                           zFract="0.61676569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08435"
                           xFract="0.35905658"
                           y3="5.39889"
                           yFract="0.62849774"
                           z3="5.22287"
                           zFract="0.60800683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04071"
                           xFract="0.12115155"
                           y3="5.39462"
                           yFract="0.62800066"
                           z3="7.41601"
                           zFract="0.86331551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53389"
                           xFract="0.87703821"
                           y3="3.20685"
                           yFract="0.3733171"
                           z3="7.23438"
                           zFract="0.84217153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.21461"
                           xFract="0.60704526"
                           y3="3.24193"
                           yFract="0.37740085"
                           z3="5.41226"
                           zFract="0.63005417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19361"
                           xFract="0.3717758"
                           y3="7.49005"
                           yFract="0.87193469"
                           z3="3.26995"
                           zFract="0.38066272"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07756"
                           xFract="0.12544134"
                           y3="7.43321"
                           yFract="0.86531781"
                           z3="1.08289"
                           zFract="0.12606182"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20601"
                           xFract="0.37321932"
                           y3="5.24076"
                           yFract="0.61008944"
                           z3="1.24289"
                           zFract="0.14468781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.03474"
                           xFract="0.12045657"
                           y3="5.40907"
                           yFract="0.62968281"
                           z3="3.20403"
                           zFract="0.37298882"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35555"
                           xFract="0.62345242"
                           y3="5.30026"
                           yFract="0.61701598"
                           z3="7.75114"
                           zFract="0.9023288"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58522"
                           xFract="0.88301366"
                           y3="5.42126"
                           yFract="0.63110188"
                           z3="5.48975"
                           zFract="0.63907497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.1132"
                           xFract="0.36241508"
                           y3="3.39624"
                           yFract="0.39536445"
                           z3="7.46077"
                           zFract="0.86852613"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12829"
                           xFract="0.13134695"
                           y3="3.13021"
                           yFract="0.36439526"
                           z3="5.42785"
                           zFract="0.63186904"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25487"
                           xFract="0.37890722"
                           y3="1.00014"
                           yFract="0.1164287"
                           z3="5.18734"
                           zFract="0.60387069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13136"
                           xFract="0.13170433"
                           y3="1.05382"
                           yFract="0.12267771"
                           z3="7.74987"
                           zFract="0.90218096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31769"
                           xFract="0.61904505"
                           y3="7.7805"
                           yFract="0.90574667"
                           z3="5.42456"
                           zFract="0.63148604"/>
                     <atom elementType="Cu"
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                           x3="7.51706"
                           xFract="0.87507899"
                           y3="7.50978"
                           yFract="0.87423151"
                           z3="7.4220"
                           zFract="0.86401282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.40656"
                           xFract="0.39656582"
                           y3="3.19971"
                           yFract="0.37248592"
                           z3="3.3102"
                           zFract="0.38534832"/>
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                           id="a29"
                           x3="0.84988"
                           xFract="0.09893657"
                           y3="3.28627"
                           yFract="0.38256257"
                           z3="0.96679"
                           zFract="0.11254634"/>
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                           x3="3.21833"
                           xFract="0.37465352"
                           y3="0.9732"
                           yFract="0.11329255"
                           z3="1.0046"
                           zFract="0.1169479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29934"
                           xFract="0.61690888"
                           y3="1.03762"
                           yFract="0.12079183"
                           z3="7.59365"
                           zFract="0.88399501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.6682"
                           xFract="0.89267356"
                           y3="1.29439"
                           yFract="0.15068305"
                           z3="5.30494"
                           zFract="0.61756079"/>
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                           x3="6.43083"
                           xFract="0.74862835"
                           y3="6.54565"
                           yFract="0.76199482"
                           z3="2.12183"
                           zFract="0.24700732"/>
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                           x3="4.24684"
                           xFract="0.49438483"
                           y3="4.20989"
                           yFract="0.49008339"
                           z3="0.19841"
                           zFract="0.02309738"/>
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                           xFract="0.49756871"
                           y3="8.56104"
                           yFract="0.9966112"
                           z3="4.13146"
                           zFract="0.48095317"/>
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                           xFract="0.99408505"
                           y3="4.29405"
                           yFract="0.49988066"
                           z3="4.27927"
                           zFract="0.49816009"/>
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                           xFract="0.48833255"
                           y3="8.48103"
                           yFract="0.98729705"
                           z3="0.03582"
                           zFract="0.00416989"/>
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                           xFract="0.73318159"
                           y3="2.04238"
                           yFract="0.23775836"
                           z3="2.15482"
                           zFract="0.25084777"/>
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                           xFract="0.73622577"
                           y3="6.41622"
                           yFract="0.74692756"
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                           xFract="0.25999196"
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                           yFract="0.74392761"
                           z3="6.50418"
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                           yFract="0.51001785"
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                           z3="4.24361"
                           zFract="0.49400882"/>
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                           xFract="0.25772541"
                           y3="1.99065"
                           yFract="0.23173634"
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                           zFract="0.75362128"/>
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                           yFract="0.98686283"
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                           yFract="0.26295931"
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                           y3="2.07247"
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                           xFract="0.51481288"
                           y3="4.38772"
                           yFract="0.51078501"
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                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.25118"
                           xFract="0.14565287"
                           y3="1.31351"
                           yFract="0.15290885"
                           z3="3.24412"
                           zFract="0.37765579"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32806"
                           xFract="0.62025225"
                           y3="5.48585"
                           yFract="0.63862096"
                           z3="3.08701"
                           zFract="0.35936624"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54716"
                           xFract="0.878583"
                           y3="5.40015"
                           yFract="0.62864442"
                           z3="0.98109"
                           zFract="0.11421104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40747"
                           xFract="0.86232135"
                           y3="3.1577"
                           yFract="0.36759543"
                           z3="3.0488"
                           zFract="0.35491812"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5289"
                           xFract="0.64363251"
                           y3="3.14106"
                           yFract="0.36565833"
                           z3="0.95489"
                           zFract="0.11116104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5479"
                           xFract="0.87866915"
                           y3="1.1436"
                           yFract="0.13312922"
                           z3="1.24344"
                           zFract="0.14475183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.47033"
                           xFract="0.63681424"
                           y3="0.97242"
                           yFract="0.11320174"
                           z3="3.33906"
                           zFract="0.38870798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24995"
                           xFract="0.61115927"
                           y3="7.53348"
                           yFract="0.87699048"
                           z3="1.06879"
                           zFract="0.12442041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.66698"
                           xFract="0.89253153"
                           y3="7.48447"
                           yFract="0.87128511"
                           z3="3.3897"
                           zFract="0.39460311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22542"
                           xFract="0.37547888"
                           y3="7.41745"
                           yFract="0.86348315"
                           z3="7.61892"
                           zFract="0.88693675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05695"
                           xFract="0.12304209"
                           y3="7.25665"
                           yFract="0.84476403"
                           z3="5.29375"
                           zFract="0.61625814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08014"
                           xFract="0.35856649"
                           y3="5.39779"
                           yFract="0.62836968"
                           z3="5.21264"
                           zFract="0.60681593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04115"
                           xFract="0.12120277"
                           y3="5.39768"
                           yFract="0.62835688"
                           z3="7.40896"
                           zFract="0.86249481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53478"
                           xFract="0.87714182"
                           y3="3.20642"
                           yFract="0.37326704"
                           z3="7.22013"
                           zFract="0.84051265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.20594"
                           xFract="0.60603596"
                           y3="3.24403"
                           yFract="0.37764531"
                           z3="5.41348"
                           zFract="0.63019619"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19065"
                           xFract="0.37143122"
                           y3="7.48694"
                           yFract="0.87157265"
                           z3="3.27111"
                           zFract="0.38079776"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07911"
                           xFract="0.12562178"
                           y3="7.42752"
                           yFract="0.86465542"
                           z3="1.08486"
                           zFract="0.12629116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20596"
                           xFract="0.37321349"
                           y3="5.23336"
                           yFract="0.60922799"
                           z3="1.25108"
                           zFract="0.14564122"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.03197"
                           xFract="0.1201341"
                           y3="5.41046"
                           yFract="0.62984463"
                           z3="3.20391"
                           zFract="0.37297485"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35514"
                           xFract="0.62340469"
                           y3="5.29709"
                           yFract="0.61664695"
                           z3="7.76289"
                           zFract="0.90369665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58876"
                           xFract="0.88342576"
                           y3="5.42386"
                           yFract="0.63140455"
                           z3="5.49554"
                           zFract="0.63974899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.10802"
                           xFract="0.36181206"
                           y3="3.40501"
                           yFract="0.39638538"
                           z3="7.45824"
                           zFract="0.86823161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1300"
                           xFract="0.13154601"
                           y3="3.12636"
                           yFract="0.36394707"
                           z3="5.42978"
                           zFract="0.63209372"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25551"
                           xFract="0.37898173"
                           y3="0.99742"
                           yFract="0.11611205"
                           z3="5.17918"
                           zFract="0.60292077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13313"
                           xFract="0.13191038"
                           y3="1.05176"
                           yFract="0.1224379"
                           z3="7.7629"
                           zFract="0.90369781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31614"
                           xFract="0.61886461"
                           y3="7.79266"
                           yFract="0.90716224"
                           z3="5.42863"
                           zFract="0.63195984"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51735"
                           xFract="0.87511275"
                           y3="7.50998"
                           yFract="0.87425479"
                           z3="7.41804"
                           zFract="0.86355183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.41478"
                           xFract="0.39752273"
                           y3="3.19728"
                           yFract="0.37220303"
                           z3="3.31332"
                           zFract="0.38571153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.84033"
                           xFract="0.09782483"
                           y3="3.28794"
                           yFract="0.38275698"
                           z3="0.96291"
                           zFract="0.11209466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21577"
                           xFract="0.3743555"
                           y3="0.97064"
                           yFract="0.11299453"
                           z3="1.00332"
                           zFract="0.11679889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29502"
                           xFract="0.61640598"
                           y3="1.03493"
                           yFract="0.12047868"
                           z3="7.5981"
                           zFract="0.88451305"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.67579"
                           xFract="0.89355713"
                           y3="1.30544"
                           yFract="0.1519694"
                           z3="5.30157"
                           zFract="0.61716848"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.44287"
                           xFract="0.75002995"
                           y3="6.55573"
                           yFract="0.76316826"
                           z3="2.1172"
                           zFract="0.24646833"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.24113"
                           xFract="0.49372012"
                           y3="4.2067"
                           yFract="0.48971204"
                           z3="0.1966"
                           zFract="0.02288668"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27316"
                           xFract="0.49744881"
                           y3="8.55824"
                           yFract="0.99628525"
                           z3="4.13731"
                           zFract="0.48163418"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.53663"
                           xFract="0.99376958"
                           y3="4.28701"
                           yFract="0.49906112"
                           z3="4.27764"
                           zFract="0.49797033"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.19659"
                           xFract="0.48853511"
                           y3="8.4819"
                           yFract="0.98739833"
                           z3="0.0240"
                           zFract="0.0027939"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.29207"
                           xFract="0.73247496"
                           y3="2.03736"
                           yFract="0.23717397"
                           z3="2.15648"
                           zFract="0.25104101"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.31281"
                           xFract="0.73488936"
                           y3="6.41738"
                           yFract="0.7470626"
                           z3="6.48669"
                           zFract="0.75513114"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.23062"
                           xFract="0.25967183"
                           y3="6.39461"
                           yFract="0.74441189"
                           z3="6.51188"
                           zFract="0.75806357"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.50671"
                           xFract="0.99028652"
                           y3="4.37449"
                           yFract="0.50924487"
                           z3="8.39528"
                           zFract="0.97731468"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.2220"
                           xFract="0.25866835"
                           y3="6.39036"
                           yFract="0.74391714"
                           z3="2.22872"
                           zFract="0.25945064"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.16539"
                           xFract="0.01925345"
                           y3="0.14856"
                           yFract="0.01729423"
                           z3="4.24999"
                           zFract="0.49475153"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21964"
                           xFract="0.25839362"
                           y3="1.98232"
                           yFract="0.23076663"
                           z3="6.47525"
                           zFract="0.75379939"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.40763"
                           xFract="0.97875238"
                           y3="8.47524"
                           yFract="0.98662302"
                           z3="0.21189"
                           zFract="0.02466662"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.36677"
                           xFract="0.27552137"
                           y3="2.26705"
                           yFract="0.26391273"
                           z3="2.05705"
                           zFract="0.23946613"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.26189"
                           xFract="0.72896164"
                           y3="2.06715"
                           yFract="0.24064189"
                           z3="6.3691"
                           zFract="0.74144221"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42363"
                           xFract="0.51496538"
                           y3="4.39519"
                           yFract="0.51165461"
                           z3="4.20513"
                           zFract="0.48952927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.26038"
                           xFract="0.14672386"
                           y3="1.32555"
                           yFract="0.15431046"
                           z3="3.24484"
                           zFract="0.37773961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3267"
                           xFract="0.62009393"
                           y3="5.49207"
                           yFract="0.63934504"
                           z3="3.07997"
                           zFract="0.3585467"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54714"
                           xFract="0.87858067"
                           y3="5.40305"
                           yFract="0.62898201"
                           z3="0.97782"
                           zFract="0.11383037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40416"
                           xFract="0.86193603"
                           y3="3.15662"
                           yFract="0.36746971"
                           z3="3.04214"
                           zFract="0.35414282"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53696"
                           xFract="0.6445708"
                           y3="3.13671"
                           yFract="0.36515194"
                           z3="0.94906"
                           zFract="0.11048235"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54984"
                           xFract="0.87889499"
                           y3="1.14663"
                           yFract="0.13348195"
                           z3="1.25147"
                           zFract="0.14568662"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.47723"
                           xFract="0.63761748"
                           y3="0.96905"
                           yFract="0.11280944"
                           z3="3.34332"
                           zFract="0.3892039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24658"
                           xFract="0.61076696"
                           y3="7.53195"
                           yFract="0.87681237"
                           z3="1.07091"
                           zFract="0.1246672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.67231"
                           xFract="0.89315201"
                           y3="7.48111"
                           yFract="0.87089396"
                           z3="3.39603"
                           zFract="0.39534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22453"
                           xFract="0.37537527"
                           y3="7.41132"
                           yFract="0.86276954"
                           z3="7.62276"
                           zFract="0.88738378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05545"
                           xFract="0.12286747"
                           y3="7.24491"
                           yFract="0.84339735"
                           z3="5.28924"
                           zFract="0.61573312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07599"
                           xFract="0.35808337"
                           y3="5.39657"
                           yFract="0.62822766"
                           z3="5.20217"
                           zFract="0.60559709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04158"
                           xFract="0.12125283"
                           y3="5.40076"
                           yFract="0.62871543"
                           z3="7.40181"
                           zFract="0.86166246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53565"
                           xFract="0.87724309"
                           y3="3.20599"
                           yFract="0.37321699"
                           z3="7.20569"
                           zFract="0.83883166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.19716"
                           xFract="0.60501386"
                           y3="3.24617"
                           yFract="0.37789444"
                           z3="5.41473"
                           zFract="0.63034171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18757"
                           xFract="0.37107267"
                           y3="7.48369"
                           yFract="0.87119431"
                           z3="3.27222"
                           zFract="0.38092698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08071"
                           xFract="0.12580804"
                           y3="7.4217"
                           yFract="0.8639779"
                           z3="1.08693"
                           zFract="0.12653213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20592"
                           xFract="0.37320884"
                           y3="5.22584"
                           yFract="0.60835257"
                           z3="1.25942"
                           zFract="0.1466121"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.02906"
                           xFract="0.11979534"
                           y3="5.41178"
                           yFract="0.62999829"
                           z3="3.20389"
                           zFract="0.37297252"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35477"
                           xFract="0.62336162"
                           y3="5.29394"
                           yFract="0.61628026"
                           z3="7.77474"
                           zFract="0.90507613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.59234"
                           xFract="0.88384251"
                           y3="5.42649"
                           yFract="0.63171072"
                           z3="5.50136"
                           zFract="0.64042651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.10276"
                           xFract="0.36119973"
                           y3="3.41385"
                           yFract="0.39741447"
                           z3="7.45566"
                           zFract="0.86793127"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.13165"
                           xFract="0.13173809"
                           y3="3.12251"
                           yFract="0.36349888"
                           z3="5.43167"
                           zFract="0.63231373"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25598"
                           xFract="0.37903644"
                           y3="0.99484"
                           yFract="0.11581171"
                           z3="5.17109"
                           zFract="0.60197899"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13485"
                           xFract="0.13211061"
                           y3="1.04959"
                           yFract="0.12218529"
                           z3="7.77617"
                           zFract="0.9052426"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3147"
                           xFract="0.61869698"
                           y3="7.80481"
                           yFract="0.90857666"
                           z3="5.43293"
                           zFract="0.63246041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51763"
                           xFract="0.87514534"
                           y3="7.5102"
                           yFract="0.8742804"
                           z3="7.41409"
                           zFract="0.863092"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.42301"
                           xFract="0.39848081"
                           y3="3.19472"
                           yFract="0.37190502"
                           z3="3.31637"
                           zFract="0.38606659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.83081"
                           xFract="0.09671659"
                           y3="3.28948"
                           yFract="0.38293626"
                           z3="0.95912"
                           zFract="0.11165346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21298"
                           xFract="0.37403071"
                           y3="0.96826"
                           yFract="0.11271747"
                           z3="1.00219"
                           zFract="0.11666734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29064"
                           xFract="0.61589609"
                           y3="1.03219"
                           yFract="0.12015971"
                           z3="7.60257"
                           zFract="0.88503341"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.68347"
                           xFract="0.89445117"
                           y3="1.31661"
                           yFract="0.15326973"
                           z3="5.29816"
                           zFract="0.61677152"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.45584"
                           xFract="0.75153982"
                           y3="6.56604"
                           yFract="0.76436847"
                           z3="2.11248"
                           zFract="0.24591886"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.23532"
                           xFract="0.49304376"
                           y3="4.20328"
                           yFract="0.48931391"
                           z3="0.19399"
                           zFract="0.02258284"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27232"
                           xFract="0.49735102"
                           y3="8.55522"
                           yFract="0.99593368"
                           z3="4.14381"
                           zFract="0.48239086"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.5339"
                           xFract="0.99345177"
                           y3="4.27946"
                           yFract="0.4981822"
                           z3="4.27593"
                           zFract="0.49777127"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.19899"
                           xFract="0.4888145"
                           y3="8.48338"
                           yFract="0.98757062"
                           z3="0.01147"
                           zFract="0.00133525"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.28607"
                           xFract="0.73177649"
                           y3="2.03246"
                           yFract="0.23660354"
                           z3="2.15824"
                           zFract="0.2512459"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.30093"
                           xFract="0.73350638"
                           y3="6.41875"
                           yFract="0.74722209"
                           z3="6.48693"
                           zFract="0.75515908"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22776"
                           xFract="0.25933889"
                           y3="6.39902"
                           yFract="0.74492527"
                           z3="6.51926"
                           zFract="0.7589227"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.49069"
                           xFract="0.98842159"
                           y3="4.36733"
                           yFract="0.50841136"
                           z3="8.3876"
                           zFract="0.97642064"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.21477"
                           xFract="0.25782669"
                           y3="6.39596"
                           yFract="0.74456905"
                           z3="2.22983"
                           zFract="0.25957986"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.18056"
                           xFract="0.02101942"
                           y3="0.15816"
                           yFract="0.01841179"
                           z3="4.2569"
                           zFract="0.49555594"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.22552"
                           xFract="0.25907812"
                           y3="1.97396"
                           yFract="0.22979342"
                           z3="6.47687"
                           zFract="0.75398797"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.40409"
                           xFract="0.97834028"
                           y3="8.47343"
                           yFract="0.98641231"
                           z3="0.21016"
                           zFract="0.02446523"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.36928"
                           xFract="0.27581357"
                           y3="2.27554"
                           yFract="0.26490107"
                           z3="2.04924"
                           zFract="0.23855694"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.26008"
                           xFract="0.72875093"
                           y3="2.06176"
                           yFract="0.24001443"
                           z3="6.36852"
                           zFract="0.74137469"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42452"
                           xFract="0.51506899"
                           y3="4.40312"
                           yFract="0.51257776"
                           z3="4.2175"
                           zFract="0.49096929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.26972"
                           xFract="0.14781115"
                           y3="1.33774"
                           yFract="0.15572952"
                           z3="3.24553"
                           zFract="0.37781993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32539"
                           xFract="0.61994143"
                           y3="5.4984"
                           yFract="0.64008193"
                           z3="3.07282"
                           zFract="0.35771435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54699"
                           xFract="0.87856321"
                           y3="5.40611"
                           yFract="0.62933823"
                           z3="0.97463"
                           zFract="0.11345902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40101"
                           xFract="0.86156933"
                           y3="3.15572"
                           yFract="0.36736494"
                           z3="3.03557"
                           zFract="0.35337799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.54504"
                           xFract="0.64551141"
                           y3="3.13236"
                           yFract="0.36464554"
                           z3="0.94308"
                           zFract="0.10978621"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55191"
                           xFract="0.87913596"
                           y3="1.14959"
                           yFract="0.13382653"
                           z3="1.25951"
                           zFract="0.14662258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.48428"
                           xFract="0.63843819"
                           y3="0.96569"
                           yFract="0.11241829"
                           z3="3.34759"
                           zFract="0.38970098"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24334"
                           xFract="0.61038979"
                           y3="7.53026"
                           yFract="0.87661563"
                           z3="1.0732"
                           zFract="0.12493379"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.67764"
                           xFract="0.89377249"
                           y3="7.47769"
                           yFract="0.87049583"
                           z3="3.40235"
                           zFract="0.39607573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22353"
                           xFract="0.37525886"
                           y3="7.4050"
                           yFract="0.86203381"
                           z3="7.62655"
                           zFract="0.88782498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05386"
                           xFract="0.12268237"
                           y3="7.23315"
                           yFract="0.84202834"
                           z3="5.28462"
                           zFract="0.61519529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0719"
                           xFract="0.35760725"
                           y3="5.39525"
                           yFract="0.628074"
                           z3="5.19151"
                           zFract="0.60435613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04196"
                           xFract="0.12129706"
                           y3="5.40381"
                           yFract="0.62907049"
                           z3="7.39462"
                           zFract="0.86082545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53648"
                           xFract="0.87733972"
                           y3="3.20555"
                           yFract="0.37316577"
                           z3="7.19107"
                           zFract="0.83712971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.1883"
                           xFract="0.60398245"
                           y3="3.24832"
                           yFract="0.37814472"
                           z3="5.41602"
                           zFract="0.63049188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18437"
                           xFract="0.37070015"
                           y3="7.4803"
                           yFract="0.87079967"
                           z3="3.27329"
                           zFract="0.38105154"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08235"
                           xFract="0.12599896"
                           y3="7.41579"
                           yFract="0.8632899"
                           z3="1.08907"
                           zFract="0.12678125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20587"
                           xFract="0.37320302"
                           y3="5.21823"
                           yFract="0.60746667"
                           z3="1.26788"
                           zFract="0.14759695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0260"
                           xFract="0.11943912"
                           y3="5.41301"
                           yFract="0.63014148"
                           z3="3.20399"
                           zFract="0.37298416"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35445"
                           xFract="0.62332437"
                           y3="5.29084"
                           yFract="0.61591938"
                           z3="7.78665"
                           zFract="0.90646261"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.59595"
                           xFract="0.88426276"
                           y3="5.42914"
                           yFract="0.63201921"
                           z3="5.5072"
                           zFract="0.64110636"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.09744"
                           xFract="0.36058042"
                           y3="3.42273"
                           yFract="0.39844821"
                           z3="7.45304"
                           zFract="0.86762627"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.13325"
                           xFract="0.13192435"
                           y3="3.11866"
                           yFract="0.36305069"
                           z3="5.4335"
                           zFract="0.63252677"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25627"
                           xFract="0.3790702"
                           y3="0.99242"
                           yFract="0.11552999"
                           z3="5.16311"
                           zFract="0.60105002"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13653"
                           xFract="0.13230618"
                           y3="1.04734"
                           yFract="0.12192336"
                           z3="7.78964"
                           zFract="0.90681068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3134"
                           xFract="0.61854564"
                           y3="7.81692"
                           yFract="0.90998641"
                           z3="5.43747"
                           zFract="0.63298893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51789"
                           xFract="0.87517561"
                           y3="7.51044"
                           yFract="0.87430834"
                           z3="7.41014"
                           zFract="0.86263217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.43124"
                           xFract="0.39943888"
                           y3="3.19205"
                           yFract="0.3715942"
                           z3="3.31934"
                           zFract="0.38641233"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.82134"
                           xFract="0.09561416"
                           y3="3.2909"
                           yFract="0.38310156"
                           z3="0.95543"
                           zFract="0.1112239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20997"
                           xFract="0.37368031"
                           y3="0.96606"
                           yFract="0.11246136"
                           z3="1.00123"
                           zFract="0.11655559"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28622"
                           xFract="0.61538155"
                           y3="1.02943"
                           yFract="0.11983842"
                           z3="7.60705"
                           zFract="0.88555494"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.69121"
                           xFract="0.89535221"
                           y3="1.32788"
                           yFract="0.1545817"
                           z3="5.29472"
                           zFract="0.61637106"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.46964"
                           xFract="0.75314631"
                           y3="6.5765"
                           yFract="0.76558614"
                           z3="2.10773"
                           zFract="0.24536591"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22947"
                           xFract="0.49236275"
                           y3="4.19961"
                           yFract="0.48888667"
                           z3="0.19065"
                           zFract="0.02219402"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27169"
                           xFract="0.49727768"
                           y3="8.55198"
                           yFract="0.99555651"
                           z3="4.15076"
                           zFract="0.48319993"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.53116"
                           xFract="0.9931328"
                           y3="4.27148"
                           yFract="0.49725323"
                           z3="4.27414"
                           zFract="0.49756289"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.20203"
                           xFract="0.48916839"
                           y3="8.48544"
                           yFract="0.98781043"
                           z3="8.58857"
                           zFract="0.99981604"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.28015"
                           xFract="0.73108733"
                           y3="2.02771"
                           yFract="0.23605059"
                           z3="2.16008"
                           zFract="0.25146009"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.28873"
                           xFract="0.73208615"
                           y3="6.42033"
                           yFract="0.74740602"
                           z3="6.48711"
                           zFract="0.75518004"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22488"
                           xFract="0.25900362"
                           y3="6.40364"
                           yFract="0.74546309"
                           z3="6.52614"
                           zFract="0.75972361"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.4742"
                           xFract="0.98650195"
                           y3="4.35977"
                           yFract="0.50753128"
                           z3="8.37949"
                           zFract="0.97547653"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.20684"
                           xFract="0.25690354"
                           y3="6.40182"
                           yFract="0.74525122"
                           z3="2.23042"
                           zFract="0.25964854"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.19609"
                           xFract="0.02282731"
                           y3="0.16766"
                           yFract="0.0195177"
                           z3="4.26427"
                           zFract="0.4964139"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2315"
                           xFract="0.25977427"
                           y3="1.96562"
                           yFract="0.22882254"
                           z3="6.47858"
                           zFract="0.75418704"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.40114"
                           xFract="0.97799686"
                           y3="8.47187"
                           yFract="0.98623071"
                           z3="0.20774"
                           zFract="0.02418351"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.37124"
                           xFract="0.27604174"
                           y3="2.28431"
                           yFract="0.26592201"
                           z3="2.04117"
                           zFract="0.2376175"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.2586"
                           xFract="0.72857864"
                           y3="2.05634"
                           yFract="0.23938347"
                           z3="6.36801"
                           zFract="0.74131532"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42499"
                           xFract="0.5151237"
                           y3="4.41153"
                           yFract="0.51355679"
                           z3="4.23064"
                           zFract="0.49249895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;;;;;;;;;;;;;;;;;;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.27918"
                           xFract="0.14891241"
                           y3="1.35004"
                           yFract="0.1571614"
                           z3="3.24619"
                           zFract="0.37789677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32415"
                           xFract="0.61979707"
                           y3="5.50483"
                           yFract="0.64083047"
                           z3="3.06557"
                           zFract="0.35687036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.5467"
                           xFract="0.87852945"
                           y3="5.40932"
                           yFract="0.62971192"
                           z3="0.97151"
                           zFract="0.11309581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39802"
                           xFract="0.86122126"
                           y3="3.15499"
                           yFract="0.36727995"
                           z3="3.02913"
                           zFract="0.35262829"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.55311"
                           xFract="0.64645086"
                           y3="3.12802"
                           yFract="0.36414031"
                           z3="0.93697"
                           zFract="0.10907493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55412"
                           xFract="0.87939323"
                           y3="1.15246"
                           yFract="0.13416063"
                           z3="1.26752"
                           zFract="0.14755504"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49145"
                           xFract="0.63927287"
                           y3="0.96233"
                           yFract="0.11202714"
                           z3="3.35188"
                           zFract="0.39020039"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24024"
                           xFract="0.61002891"
                           y3="7.5284"
                           yFract="0.8763991"
                           z3="1.07566"
                           zFract="0.12522016"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.68297"
                           xFract="0.89439297"
                           y3="7.47423"
                           yFract="0.87009304"
                           z3="3.40866"
                           zFract="0.39681029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.22241"
                           xFract="0.37512848"
                           y3="7.39852"
                           yFract="0.86127946"
                           z3="7.63026"
                           zFract="0.88825687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05219"
                           xFract="0.12248796"
                           y3="7.2214"
                           yFract="0.8406605"
                           z3="5.27987"
                           zFract="0.61464233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06785"
                           xFract="0.35713578"
                           y3="5.39386"
                           yFract="0.62791218"
                           z3="5.18073"
                           zFract="0.60310121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04227"
                           xFract="0.12133315"
                           y3="5.4068"
                           yFract="0.62941856"
                           z3="7.38744"
                           zFract="0.85998961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53727"
                           xFract="0.87743168"
                           y3="3.2051"
                           yFract="0.37311338"
                           z3="7.17634"
                           zFract="0.83541495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.1794"
                           xFract="0.60294638"
                           y3="3.25047"
                           yFract="0.37839501"
                           z3="5.41735"
                           zFract="0.63064671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18108"
                           xFract="0.37031715"
                           y3="7.47679"
                           yFract="0.87039106"
                           z3="3.27431"
                           zFract="0.38117028"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08399"
                           xFract="0.12618988"
                           y3="7.40981"
                           yFract="0.86259376"
                           z3="1.09126"
                           zFract="0.12703619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20581"
                           xFract="0.37319603"
                           y3="5.21056"
                           yFract="0.60657379"
                           z3="1.27646"
                           zFract="0.14859577"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.02278"
                           xFract="0.11906427"
                           y3="5.41415"
                           yFract="0.63027419"
                           z3="3.20422"
                           zFract="0.37301094"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35417"
                           xFract="0.62329177"
                           y3="5.2878"
                           yFract="0.61556548"
                           z3="7.79857"
                           zFract="0.90785024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.59957"
                           xFract="0.88468417"
                           y3="5.43181"
                           yFract="0.63233003"
                           z3="5.51303"
                           zFract="0.64178505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.09207"
                           xFract="0.35995529"
                           y3="3.4316"
                           yFract="0.39948079"
                           z3="7.45036"
                           zFract="0.86731428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1348"
                           xFract="0.13210479"
                           y3="3.11482"
                           yFract="0.36260367"
                           z3="5.43528"
                           zFract="0.63273398"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25634"
                           xFract="0.37907835"
                           y3="0.9902"
                           yFract="0.11527156"
                           z3="5.1553"
                           zFract="0.60014084"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13816"
                           xFract="0.13249594"
                           y3="1.04501"
                           yFract="0.12165212"
                           z3="7.80326"
                           zFract="0.90839622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31225"
                           xFract="0.61841177"
                           y3="7.82893"
                           yFract="0.91138452"
                           z3="5.44224"
                           zFract="0.63354421"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51813"
                           xFract="0.87520355"
                           y3="7.51069"
                           yFract="0.87433744"
                           z3="7.40621"
                           zFract="0.86217467"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.43945"
                           xFract="0.40039463"
                           y3="3.18928"
                           yFract="0.37127174"
                           z3="3.32221"
                           zFract="0.38674644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.81197"
                           xFract="0.09452338"
                           y3="3.29217"
                           yFract="0.38324941"
                           z3="0.95184"
                           zFract="0.11080598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20676"
                           xFract="0.37330662"
                           y3="0.96403"
                           yFract="0.11222504"
                           z3="1.00041"
                           zFract="0.11646013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28181"
                           xFract="0.61486817"
                           y3="1.02668"
                           yFract="0.11951828"
                           z3="7.6115"
                           zFract="0.88607297"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.69899"
                           xFract="0.8962579"
                           y3="1.33922"
                           yFract="0.15590181"
                           z3="5.29124"
                           zFract="0.61596594"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48415"
                           xFract="0.75483546"
                           y3="6.58702"
                           yFract="0.7668108"
                           z3="2.10301"
                           zFract="0.24481644"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22362"
                           xFract="0.49168174"
                           y3="4.19567"
                           yFract="0.48842801"
                           z3="0.18666"
                           zFract="0.02172954"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27132"
                           xFract="0.49723461"
                           y3="8.54848"
                           yFract="0.99514906"
                           z3="4.1580"
                           zFract="0.48404275"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.5284"
                           xFract="0.9928115"
                           y3="4.26312"
                           yFract="0.49628003"
                           z3="4.27229"
                           zFract="0.49734753"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.20566"
                           xFract="0.48959097"
                           y3="8.48804"
                           yFract="0.9881131"
                           z3="8.57522"
                           zFract="0.99826193"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.27435"
                           xFract="0.73041214"
                           y3="2.02318"
                           yFract="0.23552324"
                           z3="2.16198"
                           zFract="0.25168128"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.2763"
                           xFract="0.73063914"
                           y3="6.42211"
                           yFract="0.74761323"
                           z3="6.48725"
                           zFract="0.75519633"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22206"
                           xFract="0.25867534"
                           y3="6.4084"
                           yFract="0.74601722"
                           z3="6.53238"
                           zFract="0.76045003"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.45739"
                           xFract="0.98454506"
                           y3="4.35192"
                           yFract="0.50661745"
                           z3="8.37093"
                           zFract="0.97448004"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.1983"
                           xFract="0.25590938"
                           y3="6.40781"
                           yFract="0.74594853"
                           z3="2.23046"
                           zFract="0.2596532"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.2119"
                           xFract="0.02466779"
                           y3="0.17699"
                           yFract="0.02060383"
                           z3="4.27202"
                           zFract="0.4973161"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23752"
                           xFract="0.26047507"
                           y3="1.95734"
                           yFract="0.22785864"
                           z3="6.48039"
                           zFract="0.75439775"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39879"
                           xFract="0.97772329"
                           y3="8.47056"
                           yFract="0.98607821"
                           z3="0.2047"
                           zFract="0.02382962"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.37268"
                           xFract="0.27620937"
                           y3="2.29333"
                           yFract="0.26697205"
                           z3="2.0329"
                           zFract="0.23665477"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25744"
                           xFract="0.7284436"
                           y3="2.05092"
                           yFract="0.23875252"
                           z3="6.36757"
                           zFract="0.7412641"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42508"
                           xFract="0.51513418"
                           y3="4.42041"
                           yFract="0.51459053"
                           z3="4.24435"
                           zFract="0.49409497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;;;;;;;;;;;;;;;;;;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.28871"
                           xFract="0.15002182"
                           y3="1.36242"
                           yFract="0.15860258"
                           z3="3.24682"
                           zFract="0.37797011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32297"
                           xFract="0.61965971"
                           y3="5.51132"
                           yFract="0.64158598"
                           z3="3.05825"
                           zFract="0.35601822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54629"
                           xFract="0.87848172"
                           y3="5.41265"
                           yFract="0.63009957"
                           z3="0.96847"
                           zFract="0.11274192"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39521"
                           xFract="0.86089414"
                           y3="3.15446"
                           yFract="0.36721826"
                           z3="3.02282"
                           zFract="0.35189373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56114"
                           xFract="0.64738565"
                           y3="3.12373"
                           yFract="0.3636409"
                           z3="0.93074"
                           zFract="0.10834968"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55646"
                           xFract="0.87966564"
                           y3="1.15522"
                           yFract="0.13448193"
                           z3="1.27546"
                           zFract="0.14847936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49871"
                           xFract="0.64011802"
                           y3="0.95896"
                           yFract="0.11163483"
                           z3="3.35618"
                           zFract="0.39070097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23728"
                           xFract="0.60968433"
                           y3="7.52641"
                           yFract="0.87616744"
                           z3="1.07826"
                           zFract="0.12552283"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.68829"
                           xFract="0.89501228"
                           y3="7.47077"
                           yFract="0.86969026"
                           z3="3.41496"
                           zFract="0.39754369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2212"
                           xFract="0.37498762"
                           y3="7.3919"
                           yFract="0.86050881"
                           z3="7.63391"
                           zFract="0.88868178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05044"
                           xFract="0.12228424"
                           y3="7.20971"
                           yFract="0.83929964"
                           z3="5.27503"
                           zFract="0.6140789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06384"
                           xFract="0.35666896"
                           y3="5.39241"
                           yFract="0.62774338"
                           z3="5.16987"
                           zFract="0.60183697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04245"
                           xFract="0.12135411"
                           y3="5.40968"
                           yFract="0.62975383"
                           z3="7.38031"
                           zFract="0.85915959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53801"
                           xFract="0.87751783"
                           y3="3.20462"
                           yFract="0.3730575"
                           z3="7.16151"
                           zFract="0.83368856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.17052"
                           xFract="0.60191264"
                           y3="3.25257"
                           yFract="0.37863948"
                           z3="5.41875"
                           zFract="0.63080969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17773"
                           xFract="0.36992717"
                           y3="7.4732"
                           yFract="0.86997314"
                           z3="3.2753"
                           zFract="0.38128553"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08561"
                           xFract="0.12637846"
                           y3="7.40382"
                           yFract="0.86189645"
                           z3="1.09347"
                           zFract="0.12729347"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20574"
                           xFract="0.37318788"
                           y3="5.20287"
                           yFract="0.60567858"
                           z3="1.28512"
                           zFract="0.1496039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.01942"
                           xFract="0.11867313"
                           y3="5.41517"
                           yFract="0.63039293"
                           z3="3.20457"
                           zFract="0.37305168"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35396"
                           xFract="0.62326733"
                           y3="5.28485"
                           yFract="0.61522207"
                           z3="7.81046"
                           zFract="0.90923439"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.6032"
                           xFract="0.88510675"
                           y3="5.4345"
                           yFract="0.63264318"
                           z3="5.51883"
                           zFract="0.64246024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.08664"
                           xFract="0.35932317"
                           y3="3.44044"
                           yFract="0.40050987"
                           z3="7.44764"
                           zFract="0.86699764"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.13631"
                           xFract="0.13228057"
                           y3="3.1110"
                           yFract="0.36215897"
                           z3="5.4370"
                           zFract="0.63293421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2562"
                           xFract="0.37906205"
                           y3="0.98819"
                           yFract="0.11503757"
                           z3="5.14768"
                           zFract="0.59925378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13974"
                           xFract="0.13267987"
                           y3="1.04262"
                           yFract="0.1213739"
                           z3="7.81697"
                           zFract="0.90999223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31126"
                           xFract="0.61829652"
                           y3="7.84081"
                           yFract="0.9127675"
                           z3="5.44725"
                           zFract="0.63412744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51833"
                           xFract="0.87522683"
                           y3="7.51094"
                           yFract="0.87436654"
                           z3="7.40229"
                           zFract="0.86171834"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.44763"
                           xFract="0.40134688"
                           y3="3.18642"
                           yFract="0.3709388"
                           z3="3.3250"
                           zFract="0.38707123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.80271"
                           xFract="0.0934454"
                           y3="3.29331"
                           yFract="0.38338212"
                           z3="0.94837"
                           zFract="0.11040203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20338"
                           xFract="0.37291315"
                           y3="0.96218"
                           yFract="0.11200968"
                           z3="0.99973"
                           zFract="0.11638097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27744"
                           xFract="0.61435945"
                           y3="1.02397"
                           yFract="0.1192028"
                           z3="7.61587"
                           zFract="0.8865817"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.70678"
                           xFract="0.89716475"
                           y3="1.35058"
                           yFract="0.15722426"
                           z3="5.28776"
                           zFract="0.61556083"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49925"
                           xFract="0.75659328"
                           y3="6.59753"
                           yFract="0.76803429"
                           z3="2.09838"
                           zFract="0.24427745"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21784"
                           xFract="0.49100887"
                           y3="4.19144"
                           yFract="0.48793559"
                           z3="0.18211"
                           zFract="0.02119986"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27123"
                           xFract="0.49722413"
                           y3="8.54471"
                           yFract="0.99471019"
                           z3="4.16531"
                           zFract="0.48489373"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.52566"
                           xFract="0.99249253"
                           y3="4.25445"
                           yFract="0.49527073"
                           z3="4.27038"
                           zFract="0.49712518"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.2098"
                           xFract="0.49007292"
                           y3="8.49111"
                           yFract="0.98847048"
                           z3="8.56178"
                           zFract="0.99669735"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.26869"
                           xFract="0.72975324"
                           y3="2.0189"
                           yFract="0.23502499"
                           z3="2.1639"
                           zFract="0.25190479"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.26372"
                           xFract="0.72917467"
                           y3="6.42407"
                           yFract="0.7478414"
                           z3="6.48735"
                           zFract="0.75520798"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21938"
                           xFract="0.25836335"
                           y3="6.41326"
                           yFract="0.74658298"
                           z3="6.53783"
                           zFract="0.76108447"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.44043"
                           xFract="0.9825707"
                           y3="4.34391"
                           yFract="0.50568498"
                           z3="8.36194"
                           zFract="0.9734335"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.18925"
                           xFract="0.25485584"
                           y3="6.41383"
                           yFract="0.74664934"
                           z3="2.22992"
                           zFract="0.25959034"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.22788"
                           xFract="0.02652806"
                           y3="0.18607"
                           yFract="0.02166086"
                           z3="4.28007"
                           zFract="0.49825322"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.24354"
                           xFract="0.26117587"
                           y3="1.9492"
                           yFract="0.22691105"
                           z3="6.48232"
                           zFract="0.75462242"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.3971"
                           xFract="0.97752655"
                           y3="8.46952"
                           yFract="0.98595714"
                           z3="0.2011"
                           zFract="0.02341053"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.3736"
                           xFract="0.27631647"
                           y3="2.30259"
                           yFract="0.26805003"
                           z3="2.02445"
                           zFract="0.23567108"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25655"
                           xFract="0.72833999"
                           y3="2.04556"
                           yFract="0.23812855"
                           z3="6.36715"
                           zFract="0.74121521"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42479"
                           xFract="0.51510042"
                           y3="4.42975"
                           yFract="0.51567782"
                           z3="4.25843"
                           zFract="0.49573405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;;;;;;;;;;;;;;;;;;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.2983"
                           xFract="0.15113822"
                           y3="1.37482"
                           yFract="0.16004609"
                           z3="3.24741"
                           zFract="0.37803879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32186"
                           xFract="0.61953049"
                           y3="5.51787"
                           yFract="0.64234848"
                           z3="3.05088"
                           zFract="0.35516026"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54575"
                           xFract="0.87841886"
                           y3="5.4161"
                           yFract="0.63050119"
                           z3="0.96552"
                           zFract="0.1123985"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39258"
                           xFract="0.86058797"
                           y3="3.15411"
                           yFract="0.36717751"
                           z3="3.01669"
                           zFract="0.35118012"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56908"
                           xFract="0.64830996"
                           y3="3.1195"
                           yFract="0.36314848"
                           z3="0.9244"
                           zFract="0.10761162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55893"
                           xFract="0.87995317"
                           y3="1.15784"
                           yFract="0.13478693"
                           z3="1.2833"
                           zFract="0.14939203"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50602"
                           xFract="0.640969"
                           y3="0.95557"
                           yFract="0.1112402"
                           z3="3.36051"
                           zFract="0.39120503"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23445"
                           xFract="0.60935488"
                           y3="7.5243"
                           yFract="0.87592181"
                           z3="1.0810"
                           zFract="0.1258418"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.69362"
                           xFract="0.89563276"
                           y3="7.46732"
                           yFract="0.86928863"
                           z3="3.42122"
                           zFract="0.39827243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2199"
                           xFract="0.37483628"
                           y3="7.38518"
                           yFract="0.85972652"
                           z3="7.63749"
                           zFract="0.88909853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.04861"
                           xFract="0.12207121"
                           y3="7.19811"
                           yFract="0.83794925"
                           z3="5.2701"
                           zFract="0.61350498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05985"
                           xFract="0.35620448"
                           y3="5.39094"
                           yFract="0.62757226"
                           z3="5.1590"
                           zFract="0.60057157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04248"
                           xFract="0.1213576"
                           y3="5.41241"
                           yFract="0.63007163"
                           z3="7.37328"
                           zFract="0.85834121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53868"
                           xFract="0.87759582"
                           y3="3.20412"
                           yFract="0.3729993"
                           z3="7.14665"
                           zFract="0.83195867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.1617"
                           xFract="0.60088588"
                           y3="3.25461"
                           yFract="0.37887696"
                           z3="5.42022"
                           zFract="0.63098081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17434"
                           xFract="0.36953253"
                           y3="7.46954"
                           yFract="0.86954707"
                           z3="3.27626"
                           zFract="0.38139729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08719"
                           xFract="0.1265624"
                           y3="7.39783"
                           yFract="0.86119914"
                           z3="1.09569"
                           zFract="0.1275519"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20564"
                           xFract="0.37317624"
                           y3="5.19519"
                           yFract="0.60478453"
                           z3="1.29386"
                           zFract="0.15062135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.01591"
                           xFract="0.11826452"
                           y3="5.41607"
                           yFract="0.6304977"
                           z3="3.20506"
                           zFract="0.37310872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35381"
                           xFract="0.62324987"
                           y3="5.2820"
                           yFract="0.61489029"
                           z3="7.82228"
                           zFract="0.91061038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.6068"
                           xFract="0.88552584"
                           y3="5.43719"
                           yFract="0.63295633"
                           z3="5.5246"
                           zFract="0.64313194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.08117"
                           xFract="0.35868639"
                           y3="3.44921"
                           yFract="0.40153081"
                           z3="7.44486"
                           zFract="0.86667401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.13776"
                           xFract="0.13244937"
                           y3="3.1072"
                           yFract="0.36171661"
                           z3="5.43867"
                           zFract="0.63312862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25581"
                           xFract="0.37901665"
                           y3="0.98643"
                           yFract="0.11483268"
                           z3="5.14031"
                           zFract="0.59839582"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14127"
                           xFract="0.13285798"
                           y3="1.04017"
                           yFract="0.12108868"
                           z3="7.83073"
                           zFract="0.91159406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31046"
                           xFract="0.61820339"
                           y3="7.85248"
                           yFract="0.91412603"
                           z3="5.4525"
                           zFract="0.63473861"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5185"
                           xFract="0.87524662"
                           y3="7.51119"
                           yFract="0.87439565"
                           z3="7.39841"
                           zFract="0.86126666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.45574"
                           xFract="0.40229098"
                           y3="3.18351"
                           yFract="0.37060004"
                           z3="3.32769"
                           zFract="0.38738438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79359"
                           xFract="0.09238372"
                           y3="3.29431"
                           yFract="0.38349853"
                           z3="0.94502"
                           zFract="0.11001205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19984"
                           xFract="0.37250105"
                           y3="0.9605"
                           yFract="0.11181411"
                           z3="0.99919"
                           zFract="0.1163181"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27315"
                           xFract="0.61386004"
                           y3="1.02132"
                           yFract="0.11889431"
                           z3="7.62014"
                           zFract="0.88707878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.71455"
                           xFract="0.89806927"
                           y3="1.36191"
                           yFract="0.15854321"
                           z3="5.28427"
                           zFract="0.61515455"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51482"
                           xFract="0.75840582"
                           y3="6.60794"
                           yFract="0.76924615"
                           z3="2.0939"
                           zFract="0.24375592"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21216"
                           xFract="0.49034765"
                           y3="4.18691"
                           yFract="0.48740824"
                           z3="0.1771"
                           zFract="0.02061664"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27145"
                           xFract="0.49724974"
                           y3="8.54066"
                           yFract="0.99423872"
                           z3="4.1725"
                           zFract="0.48573073"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.52293"
                           xFract="0.99217473"
                           y3="4.24553"
                           yFract="0.49423233"
                           z3="4.26843"
                           zFract="0.49689818"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.21437"
                           xFract="0.49060492"
                           y3="8.49457"
                           yFract="0.98887327"
                           z3="8.54849"
                           zFract="0.99515023"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.26318"
                           xFract="0.72911181"
                           y3="2.01492"
                           yFract="0.23456167"
                           z3="2.16581"
                           zFract="0.25212714"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.25109"
                           xFract="0.72770438"
                           y3="6.42621"
                           yFract="0.74809052"
                           z3="6.48746"
                           zFract="0.75522078"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21689"
                           xFract="0.25807348"
                           y3="6.41815"
                           yFract="0.74715224"
                           z3="6.54235"
                           zFract="0.76161066"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.42348"
                           xFract="0.98059751"
                           y3="4.33585"
                           yFract="0.5047467"
                           z3="8.35254"
                           zFract="0.97233922"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.1798"
                           xFract="0.25375575"
                           y3="6.41975"
                           yFract="0.7473385"
                           z3="2.22882"
                           zFract="0.25946228"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.24394"
                           xFract="0.02839764"
                           y3="0.19484"
                           yFract="0.02268179"
                           z3="4.28837"
                           zFract="0.49921944"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.24951"
                           xFract="0.26187086"
                           y3="1.94124"
                           yFract="0.22598441"
                           z3="6.48435"
                           zFract="0.75485874"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39607"
                           xFract="0.97740665"
                           y3="8.46876"
                           yFract="0.98586867"
                           z3="0.19703"
                           zFract="0.02293673"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.37402"
                           xFract="0.27636536"
                           y3="2.31204"
                           yFract="0.26915012"
                           z3="2.01587"
                           zFract="0.23467226"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25587"
                           xFract="0.72826083"
                           y3="2.04029"
                           yFract="0.23751505"
                           z3="6.36673"
                           zFract="0.74116631"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42418"
                           xFract="0.51502941"
                           y3="4.43952"
                           yFract="0.51681517"
                           z3="4.27265"
                           zFract="0.49738944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;;;;;;;;;;;;;;;;;;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.30789"
                           xFract="0.15225461"
                           y3="1.3872"
                           yFract="0.16148728"
                           z3="3.24797"
                           zFract="0.37810398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32083"
                           xFract="0.61941058"
                           y3="5.52444"
                           yFract="0.64311331"
                           z3="3.04351"
                           zFract="0.3543023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54509"
                           xFract="0.87834203"
                           y3="5.41965"
                           yFract="0.63091446"
                           z3="0.96266"
                           zFract="0.11206556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39015"
                           xFract="0.86030509"
                           y3="3.15396"
                           yFract="0.36716005"
                           z3="3.01074"
                           zFract="0.35048747"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5769"
                           xFract="0.64922031"
                           y3="3.11536"
                           yFract="0.36266653"
                           z3="0.91797"
                           zFract="0.10686309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56155"
                           xFract="0.88025818"
                           y3="1.1603"
                           yFract="0.13507331"
                           z3="1.29099"
                           zFract="0.15028724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51332"
                           xFract="0.64181881"
                           y3="0.95216"
                           yFract="0.11084323"
                           z3="3.36487"
                           zFract="0.39171259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23177"
                           xFract="0.6090429"
                           y3="7.52208"
                           yFract="0.87566338"
                           z3="1.08384"
                           zFract="0.12617241"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.69893"
                           xFract="0.89625091"
                           y3="7.46391"
                           yFract="0.86889167"
                           z3="3.42745"
                           zFract="0.39899768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.21852"
                           xFract="0.37467563"
                           y3="7.37839"
                           yFract="0.85893608"
                           z3="7.64099"
                           zFract="0.88950598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.0467"
                           xFract="0.12184886"
                           y3="7.18664"
                           yFract="0.836614"
                           z3="5.26509"
                           zFract="0.61292176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05588"
                           xFract="0.35574232"
                           y3="5.38946"
                           yFract="0.62739997"
                           z3="5.14819"
                           zFract="0.59931315"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04233"
                           xFract="0.12134014"
                           y3="5.41497"
                           yFract="0.63036965"
                           z3="7.36639"
                           zFract="0.85753913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53927"
                           xFract="0.87766451"
                           y3="3.20359"
                           yFract="0.3729376"
                           z3="7.1318"
                           zFract="0.83022995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.15298"
                           xFract="0.59987076"
                           y3="3.25657"
                           yFract="0.37910513"
                           z3="5.42178"
                           zFract="0.63116242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17092"
                           xFract="0.3691344"
                           y3="7.46584"
                           yFract="0.86911634"
                           z3="3.2772"
                           zFract="0.38150671"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08869"
                           xFract="0.12673701"
                           y3="7.3919"
                           yFract="0.86050881"
                           z3="1.09788"
                           zFract="0.12780684"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20552"
                           xFract="0.37316227"
                           y3="5.18754"
                           yFract="0.60389398"
                           z3="1.30263"
                           zFract="0.15164228"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.01227"
                           xFract="0.11784078"
                           y3="5.41685"
                           yFract="0.6305885"
                           z3="3.20569"
                           zFract="0.37318206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35373"
                           xFract="0.62324055"
                           y3="5.27927"
                           yFract="0.61457249"
                           z3="7.83397"
                           zFract="0.91197124"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61037"
                           xFract="0.88594143"
                           y3="5.43987"
                           yFract="0.63326832"
                           z3="5.53029"
                           zFract="0.64379433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.07567"
                           xFract="0.35804612"
                           y3="3.45786"
                           yFract="0.40253778"
                           z3="7.44203"
                           zFract="0.86634457"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.13917"
                           xFract="0.13261351"
                           y3="3.10344"
                           yFract="0.3612789"
                           z3="5.44028"
                           zFract="0.63331605"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25517"
                           xFract="0.37894215"
                           y3="0.98493"
                           yFract="0.11465806"
                           z3="5.13321"
                           zFract="0.59756929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14275"
                           xFract="0.13303027"
                           y3="1.03768"
                           yFract="0.12079882"
                           z3="7.84448"
                           zFract="0.91319474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30986"
                           xFract="0.61813354"
                           y3="7.86392"
                           yFract="0.91545779"
                           z3="5.45799"
                           zFract="0.63537771"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51861"
                           xFract="0.87525943"
                           y3="7.51143"
                           yFract="0.87442359"
                           z3="7.39456"
                           zFract="0.86081847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.46376"
                           xFract="0.40322461"
                           y3="3.18054"
                           yFract="0.37025429"
                           z3="3.33028"
                           zFract="0.38768588"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78465"
                           xFract="0.09134299"
                           y3="3.29517"
                           yFract="0.38359864"
                           z3="0.9418"
                           zFract="0.1096372"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19617"
                           xFract="0.37207382"
                           y3="0.95898"
                           yFract="0.11163716"
                           z3="0.99877"
                           zFract="0.11626921"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26899"
                           xFract="0.61337577"
                           y3="1.01879"
                           yFract="0.11859979"
                           z3="7.62425"
                           zFract="0.88755723"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.72229"
                           xFract="0.8989703"
                           y3="1.37319"
                           yFract="0.15985634"
                           z3="5.28079"
                           zFract="0.61474943"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.53071"
                           xFract="0.76025562"
                           y3="6.61818"
                           yFract="0.77043821"
                           z3="2.08962"
                           zFract="0.24325768"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20662"
                           xFract="0.48970273"
                           y3="4.18209"
                           yFract="0.48684713"
                           z3="0.17174"
                           zFract="0.01999267"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27198"
                           xFract="0.49731144"
                           y3="8.53631"
                           yFract="0.99373233"
                           z3="4.17938"
                           zFract="0.48653165"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.52025"
                           xFract="0.99186274"
                           y3="4.23645"
                           yFract="0.49317531"
                           z3="4.26643"
                           zFract="0.49666535"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.21924"
                           xFract="0.49117185"
                           y3="8.4983"
                           yFract="0.98930749"
                           z3="8.53557"
                           zFract="0.99364618"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.25784"
                           xFract="0.72849017"
                           y3="2.01128"
                           yFract="0.23413793"
                           z3="2.16769"
                           zFract="0.25234599"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.23853"
                           xFract="0.72624224"
                           y3="6.42851"
                           yFract="0.74835827"
                           z3="6.48757"
                           zFract="0.75523359"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21465"
                           xFract="0.25781272"
                           y3="6.42302"
                           yFract="0.74771917"
                           z3="6.54583"
                           zFract="0.76201577"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.40668"
                           xFract="0.97864179"
                           y3="4.32786"
                           yFract="0.50381656"
                           z3="8.34277"
                           zFract="0.97120187"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.17008"
                           xFract="0.25262422"
                           y3="6.42545"
                           yFract="0.74800205"
                           z3="2.22717"
                           zFract="0.2592702"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.25998"
                           xFract="0.0302649"
                           y3="0.20324"
                           yFract="0.02365966"
                           z3="4.29682"
                           zFract="0.50020312"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.25537"
                           xFract="0.26255303"
                           y3="1.93352"
                           yFract="0.2250857"
                           z3="6.48651"
                           zFract="0.75511019"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39573"
                           xFract="0.97736707"
                           y3="8.46826"
                           yFract="0.98581046"
                           z3="0.19256"
                           zFract="0.02241637"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.37398"
                           xFract="0.27636071"
                           y3="2.32167"
                           yFract="0.27027117"
                           z3="2.00721"
                           zFract="0.23366413"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25538"
                           xFract="0.72820379"
                           y3="2.03514"
                           yFract="0.23691553"
                           z3="6.36628"
                           zFract="0.74111393"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42328"
                           xFract="0.51492464"
                           y3="4.44969"
                           yFract="0.51799909"
                           z3="4.28679"
                           zFract="0.49903551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;;;;;;;;;;;;;;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.31746"
                           xFract="0.15336868"
                           y3="1.39952"
                           yFract="0.16292148"
                           z3="3.2485"
                           zFract="0.37816568"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31988"
                           xFract="0.61929999"
                           y3="5.53102"
                           yFract="0.64387931"
                           z3="3.03614"
                           zFract="0.35344434"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54432"
                           xFract="0.87825239"
                           y3="5.42327"
                           yFract="0.63133587"
                           z3="0.95989"
                           zFract="0.1117431"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38793"
                           xFract="0.86004665"
                           y3="3.1540"
                           yFract="0.36716471"
                           z3="3.00501"
                           zFract="0.34982042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58458"
                           xFract="0.65011435"
                           y3="3.11132"
                           yFract="0.36219623"
                           z3="0.91145"
                           zFract="0.10610408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56431"
                           xFract="0.88057947"
                           y3="1.1626"
                           yFract="0.13534105"
                           z3="1.29852"
                           zFract="0.15116383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.5206"
                           xFract="0.64266629"
                           y3="0.94873"
                           yFract="0.11044394"
                           z3="3.36925"
                           zFract="0.39222248"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22921"
                           xFract="0.60874488"
                           y3="7.51978"
                           yFract="0.87539563"
                           z3="1.08677"
                           zFract="0.1265135"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.70423"
                           xFract="0.8968679"
                           y3="7.46057"
                           yFract="0.86850285"
                           z3="3.43364"
                           zFract="0.39971827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.21709"
                           xFract="0.37450916"
                           y3="7.37155"
                           yFract="0.85813982"
                           z3="7.64442"
                           zFract="0.88990527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.04473"
                           xFract="0.12161953"
                           y3="7.17534"
                           yFract="0.83529854"
                           z3="5.26003"
                           zFract="0.61233271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05191"
                           xFract="0.35528016"
                           y3="5.3880"
                           yFract="0.62723001"
                           z3="5.13747"
                           zFract="0.59806521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04198"
                           xFract="0.12129939"
                           y3="5.41732"
                           yFract="0.63064322"
                           z3="7.35967"
                           zFract="0.85675684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53978"
                           xFract="0.87772388"
                           y3="3.20303"
                           yFract="0.37287241"
                           z3="7.1170"
                           zFract="0.82850704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.1444"
                           xFract="0.59887194"
                           y3="3.25841"
                           yFract="0.37931932"
                           z3="5.42344"
                           zFract="0.63135566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1675"
                           xFract="0.36873627"
                           y3="7.46211"
                           yFract="0.86868213"
                           z3="3.27812"
                           zFract="0.38161381"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0901"
                           xFract="0.12690116"
                           y3="7.38607"
                           yFract="0.85983013"
                           z3="1.10001"
                           zFract="0.1280548"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20538"
                           xFract="0.37314598"
                           y3="5.17997"
                           yFract="0.60301273"
                           z3="1.31143"
                           zFract="0.15266671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0085"
                           xFract="0.1174019"
                           y3="5.41748"
                           yFract="0.63066184"
                           z3="3.20646"
                           zFract="0.3732717"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35372"
                           xFract="0.62323939"
                           y3="5.27669"
                           yFract="0.61427214"
                           z3="7.84549"
                           zFract="0.91331231"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61389"
                           xFract="0.8863512"
                           y3="5.44254"
                           yFract="0.63357914"
                           z3="5.5359"
                           zFract="0.6444474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.07015"
                           xFract="0.35740353"
                           y3="3.46636"
                           yFract="0.40352728"
                           z3="7.43915"
                           zFract="0.8660093"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14053"
                           xFract="0.13277183"
                           y3="3.09972"
                           yFract="0.36084584"
                           z3="5.44182"
                           zFract="0.63349532"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25427"
                           xFract="0.37883738"
                           y3="0.98371"
                           yFract="0.11451604"
                           z3="5.12642"
                           zFract="0.59677885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14419"
                           xFract="0.1331979"
                           y3="1.03515"
                           yFract="0.12050429"
                           z3="7.85816"
                           zFract="0.91478726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30946"
                           xFract="0.61808698"
                           y3="7.87506"
                           yFract="0.91675463"
                           z3="5.46371"
                           zFract="0.63604359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51867"
                           xFract="0.87526641"
                           y3="7.51165"
                           yFract="0.8744492"
                           z3="7.39075"
                           zFract="0.86037494"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.47168"
                           xFract="0.4041466"
                           y3="3.17755"
                           yFract="0.36990622"
                           z3="3.33276"
                           zFract="0.38797459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7759"
                           xFract="0.09032438"
                           y3="3.29589"
                           yFract="0.38368246"
                           z3="0.93872"
                           zFract="0.10927865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19239"
                           xFract="0.37163378"
                           y3="0.95762"
                           yFract="0.11147884"
                           z3="0.99847"
                           zFract="0.11623429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2650"
                           xFract="0.61291128"
                           y3="1.01641"
                           yFract="0.11832273"
                           z3="7.62818"
                           zFract="0.88801473"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.72995"
                           xFract="0.89986202"
                           y3="1.38436"
                           yFract="0.16115667"
                           z3="5.27734"
                           zFract="0.61434781"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.5468"
                           xFract="0.76212869"
                           y3="6.62817"
                           yFract="0.77160117"
                           z3="2.08557"
                           zFract="0.24278621"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20127"
                           xFract="0.48907992"
                           y3="4.17699"
                           yFract="0.48625343"
                           z3="0.16614"
                           zFract="0.01934076"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27283"
                           xFract="0.49741039"
                           y3="8.53166"
                           yFract="0.99319101"
                           z3="4.18578"
                           zFract="0.48727669"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.51761"
                           xFract="0.99155541"
                           y3="4.22727"
                           yFract="0.49210664"
                           z3="4.2644"
                           zFract="0.49642903"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22429"
                           xFract="0.49175973"
                           y3="8.50218"
                           yFract="0.98975917"
                           z3="8.52325"
                           zFract="0.99221198"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.25271"
                           xFract="0.72789297"
                           y3="2.00802"
                           yFract="0.23375843"
                           z3="2.1695"
                           zFract="0.2525567"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.22612"
                           xFract="0.72479757"
                           y3="6.43095"
                           yFract="0.74864232"
                           z3="6.48773"
                           zFract="0.75525221"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2127"
                           xFract="0.25758572"
                           y3="6.42783"
                           yFract="0.74827911"
                           z3="6.54818"
                           zFract="0.76228934"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.39019"
                           xFract="0.97672215"
                           y3="4.32005"
                           yFract="0.50290738"
                           z3="8.33271"
                           zFract="0.97003076"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.16022"
                           xFract="0.25147639"
                           y3="6.43082"
                           yFract="0.74862718"
                           z3="2.22502"
                           zFract="0.25901992"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.27594"
                           xFract="0.03212284"
                           y3="0.21124"
                           yFract="0.02459096"
                           z3="4.30536"
                           zFract="0.50119729"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.26108"
                           xFract="0.26321775"
                           y3="1.92609"
                           yFract="0.22422076"
                           z3="6.48878"
                           zFract="0.75537445"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39607"
                           xFract="0.97740665"
                           y3="8.46804"
                           yFract="0.98578485"
                           z3="0.18777"
                           zFract="0.02185876"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.3735"
                           xFract="0.27630483"
                           y3="2.33144"
                           yFract="0.27140852"
                           z3="1.99851"
                           zFract="0.23265134"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25503"
                           xFract="0.72816305"
                           y3="2.03016"
                           yFract="0.2363358"
                           z3="6.36578"
                           zFract="0.74105572"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42216"
                           xFract="0.51479425"
                           y3="4.46021"
                           yFract="0.51922375"
                           z3="4.30065"
                           zFract="0.50064898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;;;;;;;;;;;;;;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.32698"
                           xFract="0.15447693"
                           y3="1.41174"
                           yFract="0.16434404"
                           z3="3.2490"
                           zFract="0.37822388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3190"
                           xFract="0.61919755"
                           y3="5.53758"
                           yFract="0.64464297"
                           z3="3.02881"
                           zFract="0.35259104"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54346"
                           xFract="0.87815227"
                           y3="5.42696"
                           yFract="0.63176543"
                           z3="0.9572"
                           zFract="0.11142995"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38591"
                           xFract="0.8598115"
                           y3="3.15423"
                           yFract="0.36719148"
                           z3="2.9995"
                           zFract="0.34917899"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59208"
                           xFract="0.65098745"
                           y3="3.1074"
                           yFract="0.36173989"
                           z3="0.90485"
                           zFract="0.10533576"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5672"
                           xFract="0.88091591"
                           y3="1.16472"
                           yFract="0.13558785"
                           z3="1.30585"
                           zFract="0.15201713"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52781"
                           xFract="0.64350562"
                           y3="0.94526"
                           yFract="0.11003998"
                           z3="3.37367"
                           zFract="0.39273702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2268"
                           xFract="0.60846433"
                           y3="7.5174"
                           yFract="0.87511857"
                           z3="1.08978"
                           zFract="0.1268639"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.70952"
                           xFract="0.89748372"
                           y3="7.45732"
                           yFract="0.86812451"
                           z3="3.43977"
                           zFract="0.40043188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.21561"
                           xFract="0.37433687"
                           y3="7.36471"
                           yFract="0.85734356"
                           z3="7.64779"
                           zFract="0.89029758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.04269"
                           xFract="0.12138204"
                           y3="7.16424"
                           yFract="0.83400636"
                           z3="5.25491"
                           zFract="0.61173668"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.04793"
                           xFract="0.35481684"
                           y3="5.38658"
                           yFract="0.6270647"
                           z3="5.1269"
                           zFract="0.59683473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.0414"
                           xFract="0.12123187"
                           y3="5.41943"
                           yFract="0.63088885"
                           z3="7.35317"
                           zFract="0.85600016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.54019"
                           xFract="0.87777161"
                           y3="3.20242"
                           yFract="0.37280139"
                           z3="7.10228"
                           zFract="0.82679345"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.1360"
                           xFract="0.59789408"
                           y3="3.26012"
                           yFract="0.37951839"
                           z3="5.42521"
                           zFract="0.63156171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16411"
                           xFract="0.36834164"
                           y3="7.45838"
                           yFract="0.86824791"
                           z3="3.27902"
                           zFract="0.38171858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09137"
                           xFract="0.127049"
                           y3="7.38037"
                           yFract="0.85916658"
                           z3="1.10206"
                           zFract="0.12829345"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2052"
                           xFract="0.37312502"
                           y3="5.17248"
                           yFract="0.60214081"
                           z3="1.32021"
                           zFract="0.15368881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.00461"
                           xFract="0.11694906"
                           y3="5.41798"
                           yFract="0.63072005"
                           z3="3.20736"
                           zFract="0.37337647"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35379"
                           xFract="0.62324754"
                           y3="5.27426"
                           yFract="0.61398926"
                           z3="7.8568"
                           zFract="0.91462894"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61735"
                           xFract="0.88675399"
                           y3="5.4452"
                           yFract="0.63388879"
                           z3="5.54141"
                           zFract="0.64508883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.06462"
                           xFract="0.35675977"
                           y3="3.47468"
                           yFract="0.40449583"
                           z3="7.43622"
                           zFract="0.86566821"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14184"
                           xFract="0.13292433"
                           y3="3.09605"
                           yFract="0.36041861"
                           z3="5.44331"
                           zFract="0.63366878"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25309"
                           xFract="0.37870001"
                           y3="0.98279"
                           yFract="0.11440894"
                           z3="5.11997"
                           zFract="0.59602799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14559"
                           xFract="0.13336088"
                           y3="1.03261"
                           yFract="0.12020861"
                           z3="7.87174"
                           zFract="0.91636814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3093"
                           xFract="0.61806835"
                           y3="7.88588"
                           yFract="0.91801421"
                           z3="5.46966"
                           zFract="0.63673624"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51867"
                           xFract="0.87526641"
                           y3="7.51185"
                           yFract="0.87447248"
                           z3="7.38699"
                           zFract="0.85993723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.47948"
                           xFract="0.40505461"
                           y3="3.17456"
                           yFract="0.36955815"
                           z3="3.33513"
                           zFract="0.38825048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76737"
                           xFract="0.08933138"
                           y3="3.29648"
                           yFract="0.38375114"
                           z3="0.93577"
                           zFract="0.10893523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18852"
                           xFract="0.37118326"
                           y3="0.95642"
                           yFract="0.11133915"
                           z3="0.99826"
                           zFract="0.11620984"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26122"
                           xFract="0.61247124"
                           y3="1.01422"
                           yFract="0.11806778"
                           z3="7.63187"
                           zFract="0.88844429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.73753"
                           xFract="0.90074443"
                           y3="1.39539"
                           yFract="0.1624407"
                           z3="5.27391"
                           zFract="0.61394851"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.56296"
                           xFract="0.76400992"
                           y3="6.63787"
                           yFract="0.77273037"
                           z3="2.0818"
                           zFract="0.24234733"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.19613"
                           xFract="0.48848156"
                           y3="4.17163"
                           yFract="0.48562946"
                           z3="0.1604"
                           zFract="0.01867255"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27399"
                           xFract="0.49754543"
                           y3="8.52671"
                           yFract="0.99261477"
                           z3="4.19152"
                           zFract="0.4879449"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.51504"
                           xFract="0.99125623"
                           y3="4.21807"
                           yFract="0.49103565"
                           z3="4.26235"
                           zFract="0.49619039"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22936"
                           xFract="0.49234994"
                           y3="8.50607"
                           yFract="0.99021201"
                           z3="8.51173"
                           zFract="0.99087091"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.24779"
                           xFract="0.72732022"
                           y3="2.00517"
                           yFract="0.23342665"
                           z3="2.17121"
                           zFract="0.25275576"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.21394"
                           xFract="0.72337966"
                           y3="6.43351"
                           yFract="0.74894033"
                           z3="6.48794"
                           zFract="0.75527666"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21108"
                           xFract="0.25739713"
                           y3="6.43254"
                           yFract="0.74882741"
                           z3="6.54933"
                           zFract="0.76242322"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.37413"
                           xFract="0.97485256"
                           y3="4.31254"
                           yFract="0.50203313"
                           z3="8.32242"
                           zFract="0.96883288"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.15034"
                           xFract="0.25032624"
                           y3="6.43575"
                           yFract="0.7492011"
                           z3="2.22242"
                           zFract="0.25871724"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.29174"
                           xFract="0.03396215"
                           y3="0.2188"
                           yFract="0.02547103"
                           z3="4.31393"
                           zFract="0.50219494"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.26659"
                           xFract="0.26385918"
                           y3="1.9190"
                           yFract="0.22339539"
                           z3="6.49118"
                           zFract="0.75565384"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39709"
                           xFract="0.97752539"
                           y3="8.46809"
                           yFract="0.98579067"
                           z3="0.18274"
                           zFract="0.0212732"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.37261"
                           xFract="0.27620122"
                           y3="2.34131"
                           yFract="0.27255751"
                           z3="1.98981"
                           zFract="0.23163856"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25476"
                           xFract="0.72813162"
                           y3="2.02537"
                           yFract="0.23577818"
                           z3="6.3652"
                           zFract="0.7409882"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42088"
                           xFract="0.51464525"
                           y3="4.47103"
                           yFract="0.52048333"
                           z3="4.31401"
                           zFract="0.50220425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;;;;;;;;;;;;;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.33642"
                           xFract="0.15557586"
                           y3="1.42382"
                           yFract="0.1657503"
                           z3="3.24946"
                           zFract="0.37827743"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3182"
                           xFract="0.61910442"
                           y3="5.54412"
                           yFract="0.64540431"
                           z3="3.02154"
                           zFract="0.35174472"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54251"
                           xFract="0.87804168"
                           y3="5.43069"
                           yFract="0.63219965"
                           z3="0.95459"
                           zFract="0.11112611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38411"
                           xFract="0.85960196"
                           y3="3.15465"
                           yFract="0.36724037"
                           z3="2.99423"
                           zFract="0.3485655"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59938"
                           xFract="0.65183726"
                           y3="3.10363"
                           yFract="0.36130101"
                           z3="0.8982"
                           zFract="0.10456162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57023"
                           xFract="0.88126863"
                           y3="1.16664"
                           yFract="0.13581136"
                           z3="1.31296"
                           zFract="0.15284482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.53493"
                           xFract="0.64433448"
                           y3="0.94175"
                           yFract="0.10963138"
                           z3="3.37811"
                           zFract="0.39325389"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22452"
                           xFract="0.60819891"
                           y3="7.51496"
                           yFract="0.87483452"
                           z3="1.09284"
                           zFract="0.12722013"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.71478"
                           xFract="0.89809605"
                           y3="7.45417"
                           yFract="0.86775781"
                           z3="3.44584"
                           zFract="0.4011385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.21411"
                           xFract="0.37416226"
                           y3="7.35788"
                           yFract="0.85654846"
                           z3="7.65111"
                           zFract="0.89068407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.04058"
                           xFract="0.12113641"
                           y3="7.15337"
                           yFract="0.83274096"
                           z3="5.24976"
                           zFract="0.61113716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.04393"
                           xFract="0.35435119"
                           y3="5.38522"
                           yFract="0.62690638"
                           z3="5.11653"
                           zFract="0.59562753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.04058"
                           xFract="0.12113641"
                           y3="5.4213"
                           yFract="0.63110654"
                           z3="7.34689"
                           zFract="0.85526909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5405"
                           xFract="0.87780769"
                           y3="3.20178"
                           yFract="0.37272689"
                           z3="7.08768"
                           zFract="0.82509383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.1278"
                           xFract="0.5969395"
                           y3="3.26169"
                           yFract="0.37970116"
                           z3="5.42709"
                           zFract="0.63178057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16074"
                           xFract="0.36794933"
                           y3="7.45466"
                           yFract="0.86781485"
                           z3="3.27991"
                           zFract="0.38182219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09248"
                           xFract="0.12717822"
                           y3="7.37484"
                           yFract="0.85852282"
                           z3="1.10398"
                           zFract="0.12851696"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2050"
                           xFract="0.37310174"
                           y3="5.16511"
                           yFract="0.60128285"
                           z3="1.32896"
                           zFract="0.15470742"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0006"
                           xFract="0.11648225"
                           y3="5.41833"
                           yFract="0.63076079"
                           z3="3.20841"
                           zFract="0.3734987"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35395"
                           xFract="0.62326616"
                           y3="5.2720"
                           yFract="0.61372617"
                           z3="7.86787"
                           zFract="0.91591762"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.62074"
                           xFract="0.88714862"
                           y3="5.44783"
                           yFract="0.63419496"
                           z3="5.5468"
                           zFract="0.64571629"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.05907"
                           xFract="0.35611368"
                           y3="3.4828"
                           yFract="0.4054411"
                           z3="7.43323"
                           zFract="0.86532014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14312"
                           xFract="0.13307334"
                           y3="3.09244"
                           yFract="0.35999836"
                           z3="5.44473"
                           zFract="0.63383408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25165"
                           xFract="0.37853238"
                           y3="0.98217"
                           yFract="0.11433677"
                           z3="5.11388"
                           zFract="0.59531904"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14694"
                           xFract="0.13351804"
                           y3="1.03006"
                           yFract="0.11991176"
                           z3="7.88515"
                           zFract="0.91792923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30936"
                           xFract="0.61807533"
                           y3="7.89634"
                           yFract="0.91923188"
                           z3="5.47584"
                           zFract="0.63745567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5186"
                           xFract="0.87525826"
                           y3="7.51202"
                           yFract="0.87449227"
                           z3="7.38329"
                           zFract="0.8595065"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.48714"
                           xFract="0.40594633"
                           y3="3.17156"
                           yFract="0.36920891"
                           z3="3.3374"
                           zFract="0.38851474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75906"
                           xFract="0.088364"
                           y3="3.29693"
                           yFract="0.38380353"
                           z3="0.93296"
                           zFract="0.10860811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18458"
                           xFract="0.3707246"
                           y3="0.95537"
                           yFract="0.11121691"
                           z3="0.99816"
                           zFract="0.1161982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2577"
                           xFract="0.61206147"
                           y3="1.01226"
                           yFract="0.11783961"
                           z3="7.63529"
                           zFract="0.88884243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.7450"
                           xFract="0.90161403"
                           y3="1.40625"
                           yFract="0.16370494"
                           z3="5.27052"
                           zFract="0.61355388"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.57908"
                           xFract="0.76588649"
                           y3="6.64723"
                           yFract="0.77381999"
                           z3="2.07834"
                           zFract="0.24194455"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.19122"
                           xFract="0.48790997"
                           y3="4.16602"
                           yFract="0.48497638"
                           z3="0.15464"
                           zFract="0.01800201"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27545"
                           xFract="0.49771539"
                           y3="8.52146"
                           yFract="0.9920036"
                           z3="4.19649"
                           zFract="0.48852347"/>
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                           x3="8.51255"
                           xFract="0.99096637"
                           y3="4.20891"
                           yFract="0.48996931"
                           z3="4.26029"
                           zFract="0.49595058"/>
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                           x3="4.2343"
                           xFract="0.49292502"
                           y3="8.50979"
                           yFract="0.99064507"
                           z3="8.50123"
                           zFract="0.98964858"/>
                     <atom elementType="O"
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                           x3="6.24309"
                           xFract="0.72677308"
                           y3="2.00275"
                           yFract="0.23314493"
                           z3="2.1728"
                           zFract="0.25294086"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.20209"
                           xFract="0.72200018"
                           y3="6.43618"
                           yFract="0.74925115"
                           z3="6.48824"
                           zFract="0.75531158"/>
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                           id="a40"
                           x3="2.2098"
                           xFract="0.25724812"
                           y3="6.43709"
                           yFract="0.74935709"
                           z3="6.54922"
                           zFract="0.76241041"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.35862"
                           xFract="0.97304701"
                           y3="4.30542"
                           yFract="0.50120427"
                           z3="8.31199"
                           zFract="0.9676187"/>
                     <atom elementType="O"
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                           x3="2.14058"
                           xFract="0.24919005"
                           y3="6.44012"
                           yFract="0.74970982"
                           z3="2.21944"
                           zFract="0.25837033"/>
                     <atom elementType="O"
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                           x3="0.30731"
                           xFract="0.03577469"
                           y3="0.22589"
                           yFract="0.0262964"
                           z3="4.32246"
                           zFract="0.50318794"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.27186"
                           xFract="0.26447267"
                           y3="1.9123"
                           yFract="0.22261543"
                           z3="6.4937"
                           zFract="0.75594719"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39877"
                           xFract="0.97772096"
                           y3="8.46839"
                           yFract="0.98582559"
                           z3="0.17755"
                           zFract="0.02066902"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.37133"
                           xFract="0.27605221"
                           y3="2.35125"
                           yFract="0.27371465"
                           z3="1.98115"
                           zFract="0.23063042"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25455"
                           xFract="0.72810717"
                           y3="2.0208"
                           yFract="0.23524618"
                           z3="6.36452"
                           zFract="0.74090904"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41953"
                           xFract="0.51448809"
                           y3="4.48207"
                           yFract="0.52176852"
                           z3="4.32669"
                           zFract="0.50368036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;;;;;;;s11;;;;;;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.34575"
                           xFract="0.15666199"
                           y3="1.43575"
                           yFract="0.1671391"
                           z3="3.24991"
                           zFract="0.37832982"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31749"
                           xFract="0.61902177"
                           y3="5.55061"
                           yFract="0.64615983"
                           z3="3.01434"
                           zFract="0.35090655"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54147"
                           xFract="0.87792061"
                           y3="5.43445"
                           yFract="0.63263736"
                           z3="0.95206"
                           zFract="0.11083159"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38251"
                           xFract="0.8594157"
                           y3="3.15526"
                           yFract="0.36731139"
                           z3="2.9892"
                           zFract="0.34797994"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60647"
                           xFract="0.65266262"
                           y3="3.1000"
                           yFract="0.36087844"
                           z3="0.8915"
                           zFract="0.10378165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57339"
                           xFract="0.8816365"
                           y3="1.16836"
                           yFract="0.13601159"
                           z3="1.31984"
                           zFract="0.15364574"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.54193"
                           xFract="0.64514937"
                           y3="0.93821"
                           yFract="0.10921928"
                           z3="3.38259"
                           zFract="0.39377542"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22237"
                           xFract="0.60794862"
                           y3="7.51248"
                           yFract="0.87454582"
                           z3="1.09594"
                           zFract="0.127581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.72002"
                           xFract="0.89870605"
                           y3="7.45114"
                           yFract="0.86740508"
                           z3="3.45184"
                           zFract="0.40183698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.21261"
                           xFract="0.37398764"
                           y3="7.3511"
                           yFract="0.85575919"
                           z3="7.65437"
                           zFract="0.89106357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.03841"
                           xFract="0.1208838"
                           y3="7.14276"
                           yFract="0.83150583"
                           z3="5.24459"
                           zFract="0.6105353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03989"
                           xFract="0.35388089"
                           y3="5.38395"
                           yFract="0.62675854"
                           z3="5.1064"
                           zFract="0.59444827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03951"
                           xFract="0.12101185"
                           y3="5.4229"
                           yFract="0.6312928"
                           z3="7.34086"
                           zFract="0.85456712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5407"
                           xFract="0.87783098"
                           y3="3.20108"
                           yFract="0.3726454"
                           z3="7.07323"
                           zFract="0.82341167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.11982"
                           xFract="0.59601053"
                           y3="3.26309"
                           yFract="0.37986413"
                           z3="5.42908"
                           zFract="0.63201223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15743"
                           xFract="0.367564"
                           y3="7.45096"
                           yFract="0.86738413"
                           z3="3.28079"
                           zFract="0.38192463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09342"
                           xFract="0.12728765"
                           y3="7.36951"
                           yFract="0.85790234"
                           z3="1.10576"
                           zFract="0.12872417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20477"
                           xFract="0.37307496"
                           y3="5.15786"
                           yFract="0.60043886"
                           z3="1.33766"
                           zFract="0.15572021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.99649"
                           xFract="0.11600379"
                           y3="5.41852"
                           yFract="0.63078291"
                           z3="3.20959"
                           zFract="0.37363607"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35418"
                           xFract="0.62329294"
                           y3="5.26992"
                           yFract="0.61348403"
                           z3="7.87868"
                           zFract="0.91717604"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.62404"
                           xFract="0.88753279"
                           y3="5.45044"
                           yFract="0.6344988"
                           z3="5.55207"
                           zFract="0.64632979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.05352"
                           xFract="0.35546759"
                           y3="3.49069"
                           yFract="0.4063596"
                           z3="7.43019"
                           zFract="0.86496624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14435"
                           xFract="0.13321653"
                           y3="3.08888"
                           yFract="0.35958393"
                           z3="5.4461"
                           zFract="0.63399357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24994"
                           xFract="0.37833331"
                           y3="0.98186"
                           yFract="0.11430068"
                           z3="5.10816"
                           zFract="0.59465316"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14826"
                           xFract="0.1336717"
                           y3="1.02751"
                           yFract="0.1196149"
                           z3="7.89838"
                           zFract="0.91946936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30967"
                           xFract="0.61811142"
                           y3="7.90642"
                           yFract="0.92040532"
                           z3="5.48224"
                           zFract="0.63820071"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51847"
                           xFract="0.87524313"
                           y3="7.51216"
                           yFract="0.87450857"
                           z3="7.37964"
                           zFract="0.8590816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.49464"
                           xFract="0.40681943"
                           y3="3.16859"
                           yFract="0.36886316"
                           z3="3.33956"
                           zFract="0.38876619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.7510"
                           xFract="0.08742571"
                           y3="3.29727"
                           yFract="0.38384311"
                           z3="0.93028"
                           zFract="0.10829613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1806"
                           xFract="0.37026128"
                           y3="0.95445"
                           yFract="0.11110981"
                           z3="0.99813"
                           zFract="0.11619471"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25447"
                           xFract="0.61168546"
                           y3="1.01056"
                           yFract="0.11764171"
                           z3="7.63842"
                           zFract="0.8892068"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.75236"
                           xFract="0.90247082"
                           y3="1.41691"
                           yFract="0.16494589"
                           z3="5.26717"
                           zFract="0.6131639"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59505"
                           xFract="0.76774559"
                           y3="6.65621"
                           yFract="0.77486537"
                           z3="2.07522"
                           zFract="0.24158134"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.18657"
                           xFract="0.48736866"
                           y3="4.16019"
                           yFract="0.4842977"
                           z3="0.14895"
                           zFract="0.01733963"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27717"
                           xFract="0.49791562"
                           y3="8.51593"
                           yFract="0.99135984"
                           z3="4.20056"
                           zFract="0.48899727"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.51013"
                           xFract="0.99068465"
                           y3="4.19984"
                           yFract="0.48891345"
                           z3="4.25822"
                           zFract="0.49570961"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.23894"
                           xFract="0.49346517"
                           y3="8.51319"
                           yFract="0.99104087"
                           z3="8.49191"
                           zFract="0.98856361"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.23863"
                           xFract="0.72625388"
                           y3="2.00077"
                           yFract="0.23291444"
                           z3="2.17423"
                           zFract="0.25310733"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.19062"
                           xFract="0.72066492"
                           y3="6.43893"
                           yFract="0.74957129"
                           z3="6.48865"
                           zFract="0.75535931"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20887"
                           xFract="0.25713986"
                           y3="6.44145"
                           yFract="0.74986465"
                           z3="6.54785"
                           zFract="0.76225093"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.34376"
                           xFract="0.97131712"
                           y3="4.29877"
                           yFract="0.50043013"
                           z3="8.3015"
                           zFract="0.96639753"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.13106"
                           xFract="0.24808181"
                           y3="6.44384"
                           yFract="0.75014287"
                           z3="2.21616"
                           zFract="0.2579885"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.32261"
                           xFract="0.0375558"
                           y3="0.23251"
                           yFract="0.02706705"
                           z3="4.3309"
                           zFract="0.50417046"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.27686"
                           xFract="0.26505473"
                           y3="1.90602"
                           yFract="0.22188436"
                           z3="6.49636"
                           zFract="0.75625685"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.40111"
                           xFract="0.97799337"
                           y3="8.46893"
                           yFract="0.98588846"
                           z3="0.17226"
                           zFract="0.0200532"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.36971"
                           xFract="0.27586363"
                           y3="2.36126"
                           yFract="0.27487994"
                           z3="1.97256"
                           zFract="0.22963044"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25434"
                           xFract="0.72808272"
                           y3="2.01646"
                           yFract="0.23474095"
                           z3="6.36372"
                           zFract="0.74081591"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.4182"
                           xFract="0.51433326"
                           y3="4.49328"
                           yFract="0.5230735"
                           z3="4.33855"
                           zFract="0.50506101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;;;;;;;s11;;;;;;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.35497"
                           xFract="0.15773531"
                           y3="1.4475"
                           yFract="0.16850695"
                           z3="3.25032"
                           zFract="0.37837755"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31686"
                           xFract="0.61894843"
                           y3="5.55704"
                           yFract="0.64690836"
                           z3="3.00722"
                           zFract="0.35007769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.54037"
                           xFract="0.87779256"
                           y3="5.43822"
                           yFract="0.63307624"
                           z3="0.9496"
                           zFract="0.11054521"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38113"
                           xFract="0.85925505"
                           y3="3.15605"
                           yFract="0.36740335"
                           z3="2.98442"
                           zFract="0.34742349"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61333"
                           xFract="0.65346121"
                           y3="3.09653"
                           yFract="0.36047449"
                           z3="0.88475"
                           zFract="0.10299587"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57668"
                           xFract="0.88201949"
                           y3="1.16987"
                           yFract="0.13618737"
                           z3="1.32646"
                           zFract="0.15441639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.5488"
                           xFract="0.64594912"
                           y3="0.93462"
                           yFract="0.10880136"
                           z3="3.38711"
                           zFract="0.3943016"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22035"
                           xFract="0.60771347"
                           y3="7.50996"
                           yFract="0.87425246"
                           z3="1.09907"
                           zFract="0.12794538"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.72524"
                           xFract="0.89931372"
                           y3="7.44823"
                           yFract="0.86706632"
                           z3="3.45779"
                           zFract="0.40252963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.21111"
                           xFract="0.37381302"
                           y3="7.34439"
                           yFract="0.85497806"
                           z3="7.6576"
                           zFract="0.89143959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.03619"
                           xFract="0.12062536"
                           y3="7.13241"
                           yFract="0.83030096"
                           z3="5.23938"
                           zFract="0.60992879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03578"
                           xFract="0.35340243"
                           y3="5.38277"
                           yFract="0.62662117"
                           z3="5.09652"
                           zFract="0.59329812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03819"
                           xFract="0.12085819"
                           y3="5.42422"
                           yFract="0.63144646"
                           z3="7.3351"
                           zFract="0.85389659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5408"
                           xFract="0.87784262"
                           y3="3.20033"
                           yFract="0.37255809"
                           z3="7.05893"
                           zFract="0.82174698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.11209"
                           xFract="0.59511066"
                           y3="3.26431"
                           yFract="0.38000616"
                           z3="5.43119"
                           zFract="0.63225786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15417"
                           xFract="0.3671845"
                           y3="7.44729"
                           yFract="0.86695689"
                           z3="3.28166"
                           zFract="0.38202591"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09414"
                           xFract="0.12737146"
                           y3="7.36441"
                           yFract="0.85730863"
                           z3="1.10737"
                           zFract="0.1289116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20452"
                           xFract="0.37304586"
                           y3="5.15075"
                           yFract="0.59961116"
                           z3="1.34629"
                           zFract="0.15672485"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.99228"
                           xFract="0.1155137"
                           y3="5.41857"
                           yFract="0.63078873"
                           z3="3.2109"
                           zFract="0.37378857"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3545"
                           xFract="0.62333019"
                           y3="5.26803"
                           yFract="0.61326401"
                           z3="7.88921"
                           zFract="0.91840186"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.62725"
                           xFract="0.88790647"
                           y3="5.45302"
                           yFract="0.63479914"
                           z3="5.55719"
                           zFract="0.64692582"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.04796"
                           xFract="0.35482034"
                           y3="3.49833"
                           yFract="0.40724899"
                           z3="7.42708"
                           zFract="0.8646042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14555"
                           xFract="0.13335622"
                           y3="3.08538"
                           yFract="0.35917649"
                           z3="5.44741"
                           zFract="0.63414607"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24796"
                           xFract="0.37810282"
                           y3="0.98186"
                           yFract="0.11430068"
                           z3="5.10281"
                           zFract="0.59403035"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14955"
                           xFract="0.13382187"
                           y3="1.02498"
                           yFract="0.11932038"
                           z3="7.91139"
                           zFract="0.92098389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31023"
                           xFract="0.61817661"
                           y3="7.9161"
                           yFract="0.92153219"
                           z3="5.48887"
                           zFract="0.63897252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51825"
                           xFract="0.87521752"
                           y3="7.51226"
                           yFract="0.87452021"
                           z3="7.37605"
                           zFract="0.85866368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.50199"
                           xFract="0.40767506"
                           y3="3.16565"
                           yFract="0.36852091"
                           z3="3.34161"
                           zFract="0.38900484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74318"
                           xFract="0.08651537"
                           y3="3.29748"
                           yFract="0.38386756"
                           z3="0.92774"
                           zFract="0.10800044"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17657"
                           xFract="0.36979213"
                           y3="0.95368"
                           yFract="0.11102018"
                           z3="0.99818"
                           zFract="0.11620053"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25158"
                           xFract="0.61134903"
                           y3="1.00916"
                           yFract="0.11747874"
                           z3="7.64121"
                           zFract="0.88953159"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.75958"
                           xFract="0.90331132"
                           y3="1.42735"
                           yFract="0.16616124"
                           z3="5.26387"
                           zFract="0.61277973"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.61077"
                           xFract="0.76957559"
                           y3="6.66481"
                           yFract="0.77586652"
                           z3="2.07244"
                           zFract="0.24125771"/>
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                           xFract="0.48685877"
                           y3="4.15415"
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                           z3="0.14342"
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                           zFract="0.98763581"/>
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                           yFract="0.23273865"
                           z3="2.1755"
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                           x3="6.17961"
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                           y3="6.44174"
                           yFract="0.74989841"
                           z3="6.48918"
                           zFract="0.75542101"/>
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                           yFract="0.49972118"
                           z3="8.29104"
                           zFract="0.96517986"/>
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                           y3="1.90019"
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                           z3="6.49914"
                           zFract="0.75658048"/>
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                           x3="8.40405"
                           xFract="0.97833562"
                           y3="8.4697"
                           yFract="0.9859781"
                           z3="0.16695"
                           zFract="0.01943505"/>
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                           x3="2.36777"
                           xFract="0.27563779"
                           y3="2.37129"
                           yFract="0.27604756"
                           z3="1.96407"
                           zFract="0.2286421"/>
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                           x3="6.25409"
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                           y3="2.01235"
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                           xFract="0.51418891"
                           y3="4.50459"
                           yFract="0.52439013"
                           z3="4.34945"
                           zFract="0.50632991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;;;;;;;s11;;;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.36405"
                           xFract="0.15879233"
                           y3="1.45905"
                           yFract="0.16985151"
                           z3="3.25072"
                           zFract="0.37842411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3163"
                           xFract="0.61888324"
                           y3="5.56341"
                           yFract="0.6476499"
                           z3="3.0002"
                           zFract="0.34926048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53921"
                           xFract="0.87765752"
                           y3="5.44198"
                           yFract="0.63351395"
                           z3="0.94719"
                           zFract="0.11026466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37995"
                           xFract="0.85911768"
                           y3="3.15702"
                           yFract="0.36751627"
                           z3="2.97989"
                           zFract="0.34689614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61997"
                           xFract="0.65423419"
                           y3="3.09322"
                           yFract="0.36008916"
                           z3="0.87797"
                           zFract="0.10220659"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5801"
                           xFract="0.88241763"
                           y3="1.17117"
                           yFract="0.13633871"
                           z3="1.33283"
                           zFract="0.15515794"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.55554"
                           xFract="0.64673374"
                           y3="0.93099"
                           yFract="0.10837878"
                           z3="3.39166"
                           zFract="0.39483128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21845"
                           xFract="0.60749228"
                           y3="7.50741"
                           yFract="0.87395561"
                           z3="1.10223"
                           zFract="0.12831324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.73045"
                           xFract="0.89992023"
                           y3="7.44547"
                           yFract="0.86674502"
                           z3="3.46367"
                           zFract="0.40321413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20963"
                           xFract="0.37364073"
                           y3="7.33777"
                           yFract="0.85420741"
                           z3="7.66079"
                           zFract="0.89181094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.0339"
                           xFract="0.12035878"
                           y3="7.12234"
                           yFract="0.82912869"
                           z3="5.23416"
                           zFract="0.60932112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0316"
                           xFract="0.35291583"
                           y3="5.38171"
                           yFract="0.62649777"
                           z3="5.08693"
                           zFract="0.59218172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03661"
                           xFract="0.12067426"
                           y3="5.42527"
                           yFract="0.6315687"
                           z3="7.32959"
                           zFract="0.85325515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.54077"
                           xFract="0.87783913"
                           y3="3.19952"
                           yFract="0.3724638"
                           z3="7.04479"
                           zFract="0.8201009"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.10461"
                           xFract="0.5942399"
                           y3="3.26536"
                           yFract="0.38012839"
                           z3="5.43342"
                           zFract="0.63251746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15097"
                           xFract="0.36681198"
                           y3="7.44366"
                           yFract="0.86653432"
                           z3="3.28251"
                           zFract="0.38212486"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09464"
                           xFract="0.12742967"
                           y3="7.35957"
                           yFract="0.8567452"
                           z3="1.10877"
                           zFract="0.12907458"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20424"
                           xFract="0.37301327"
                           y3="5.14377"
                           yFract="0.59879861"
                           z3="1.35484"
                           zFract="0.15772017"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.98797"
                           xFract="0.11501196"
                           y3="5.41846"
                           yFract="0.63077593"
                           z3="3.21234"
                           zFract="0.37395621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35491"
                           xFract="0.62337792"
                           y3="5.26633"
                           yFract="0.61306611"
                           z3="7.89945"
                           zFract="0.91959392"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.63037"
                           xFract="0.88826968"
                           y3="5.45556"
                           yFract="0.63509483"
                           z3="5.56218"
                           zFract="0.64750672"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.04239"
                           xFract="0.35417192"
                           y3="3.50572"
                           yFract="0.40810928"
                           z3="7.4239"
                           zFract="0.86423401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14672"
                           xFract="0.13349243"
                           y3="3.08195"
                           yFract="0.35877719"
                           z3="5.44866"
                           zFract="0.63429158"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24572"
                           xFract="0.37784205"
                           y3="0.98216"
                           yFract="0.1143356"
                           z3="5.09782"
                           zFract="0.59344946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15081"
                           xFract="0.13396855"
                           y3="1.02247"
                           yFract="0.11902819"
                           z3="7.92416"
                           zFract="0.92247048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31103"
                           xFract="0.61826974"
                           y3="7.92538"
                           yFract="0.9226125"
                           z3="5.49573"
                           zFract="0.63977111"/>
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                           x3="7.51796"
                           xFract="0.87518376"
                           y3="7.51233"
                           yFract="0.87452836"
                           z3="7.37252"
                           zFract="0.85825274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.50918"
                           xFract="0.40851206"
                           y3="3.16274"
                           yFract="0.36818215"
                           z3="3.34356"
                           zFract="0.38923184"/>
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                           xFract="0.08563296"
                           y3="3.29758"
                           yFract="0.3838792"
                           z3="0.92533"
                           zFract="0.10771989"/>
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                           x3="3.17252"
                           xFract="0.36932066"
                           y3="0.95303"
                           yFract="0.11094451"
                           z3="0.9983"
                           zFract="0.1162145"/>
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                           id="a31"
                           x3="5.24905"
                           xFract="0.6110545"
                           y3="1.00809"
                           yFract="0.11735418"
                           z3="7.64364"
                           zFract="0.88981447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.76667"
                           xFract="0.90413669"
                           y3="1.43757"
                           yFract="0.16735097"
                           z3="5.2606"
                           zFract="0.61239907"/>
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                           x3="6.62617"
                           xFract="0.77136835"
                           y3="6.67301"
                           yFract="0.7768211"
                           z3="2.07003"
                           zFract="0.24097716"/>
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                           xFract="0.48638148"
                           y3="4.14794"
                           yFract="0.48287165"
                           z3="0.13814"
                           zFract="0.01608121"/>
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                           xFract="0.49839524"
                           y3="8.5041"
                           yFract="0.98998268"
                           z3="4.20576"
                           zFract="0.48960261"/>
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                           xFract="0.9901573"
                           y3="4.18219"
                           yFract="0.48685877"
                           z3="4.25409"
                           zFract="0.49522882"/>
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                           x3="4.24671"
                           xFract="0.4943697"
                           y3="8.51841"
                           yFract="0.99164854"
                           z3="8.47744"
                           zFract="0.98687913"/>
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                           x3="6.23041"
                           xFract="0.72529697"
                           y3="1.9982"
                           yFract="0.23261526"
                           z3="2.17658"
                           zFract="0.2533809"/>
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                           xFract="0.71815857"
                           y3="6.4446"
                           yFract="0.75023135"
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                           yFract="0.02844421"
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                           zFract="0.50608428"/>
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                           x3="2.28594"
                           xFract="0.26611176"
                           y3="1.89483"
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                           yFract="0.52570792"
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                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;;;;;;;s11;;;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.3730"
                           xFract="0.15983422"
                           y3="1.4704"
                           yFract="0.17117279"
                           z3="3.2511"
                           zFract="0.37846835"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31583"
                           xFract="0.61882852"
                           y3="5.56972"
                           yFract="0.64838447"
                           z3="2.99327"
                           zFract="0.34845374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.5380"
                           xFract="0.87751666"
                           y3="5.44573"
                           yFract="0.63395049"
                           z3="0.94483"
                           zFract="0.10998993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37898"
                           xFract="0.85900476"
                           y3="3.15816"
                           yFract="0.36764898"
                           z3="2.97562"
                           zFract="0.34639906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.62637"
                           xFract="0.65497923"
                           y3="3.09006"
                           yFract="0.3597213"
                           z3="0.87114"
                           zFract="0.1014115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58366"
                           xFract="0.88283205"
                           y3="1.17226"
                           yFract="0.1364656"
                           z3="1.33894"
                           zFract="0.15586922"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.56213"
                           xFract="0.6475009"
                           y3="0.92731"
                           yFract="0.10795038"
                           z3="3.39626"
                           zFract="0.39536677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21668"
                           xFract="0.60728623"
                           y3="7.50483"
                           yFract="0.87365526"
                           z3="1.1054"
                           zFract="0.12868227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.73564"
                           xFract="0.90052441"
                           y3="7.44284"
                           yFract="0.86643886"
                           z3="3.4695"
                           zFract="0.40389282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20818"
                           xFract="0.37347193"
                           y3="7.33123"
                           yFract="0.85344607"
                           z3="7.66397"
                           zFract="0.89218113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.03156"
                           xFract="0.12008637"
                           y3="7.11255"
                           yFract="0.82798901"
                           z3="5.22891"
                           zFract="0.60870996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02731"
                           xFract="0.35241642"
                           y3="5.38078"
                           yFract="0.62638951"
                           z3="5.07763"
                           zFract="0.59109909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03478"
                           xFract="0.12046122"
                           y3="5.42605"
                           yFract="0.6316595"
                           z3="7.32435"
                           zFract="0.85264515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.54062"
                           xFract="0.87782166"
                           y3="3.19866"
                           yFract="0.37236368"
                           z3="7.03082"
                           zFract="0.81847462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.09738"
                           xFract="0.59339823"
                           y3="3.26623"
                           yFract="0.38022967"
                           z3="5.43577"
                           zFract="0.63279103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14784"
                           xFract="0.36644761"
                           y3="7.44007"
                           yFract="0.8661164"
                           z3="3.28335"
                           zFract="0.38222265"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09488"
                           xFract="0.12745761"
                           y3="7.3550"
                           yFract="0.85621319"
                           z3="1.10995"
                           zFract="0.12921194"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20395"
                           xFract="0.37297951"
                           y3="5.13693"
                           yFract="0.59800234"
                           z3="1.3633"
                           zFract="0.15870502"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.98356"
                           xFract="0.11449858"
                           y3="5.41819"
                           yFract="0.6307445"
                           z3="3.21392"
                           zFract="0.37414014"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3554"
                           xFract="0.62343496"
                           y3="5.26483"
                           yFract="0.61289149"
                           z3="7.90939"
                           zFract="0.92075106"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.63338"
                           xFract="0.88862008"
                           y3="5.45808"
                           yFract="0.63538819"
                           z3="5.56703"
                           zFract="0.64807132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.0368"
                           xFract="0.35352117"
                           y3="3.51285"
                           yFract="0.4089393"
                           z3="7.42065"
                           zFract="0.86385567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14787"
                           xFract="0.1336263"
                           y3="3.07857"
                           yFract="0.35838372"
                           z3="5.44986"
                           zFract="0.63443128"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24324"
                           xFract="0.37755335"
                           y3="0.98276"
                           yFract="0.11440545"
                           z3="5.0932"
                           zFract="0.59291163"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15206"
                           xFract="0.13411407"
                           y3="1.01998"
                           yFract="0.11873832"
                           z3="7.93668"
                           zFract="0.92392796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31208"
                           xFract="0.61839198"
                           y3="7.93426"
                           yFract="0.92364624"
                           z3="5.50281"
                           zFract="0.64059531"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5176"
                           xFract="0.87514185"
                           y3="7.51235"
                           yFract="0.87453069"
                           z3="7.36905"
                           zFract="0.85784879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.51621"
                           xFract="0.40933044"
                           y3="3.15988"
                           yFract="0.36784921"
                           z3="3.34541"
                           zFract="0.3894472"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72826"
                           xFract="0.08477849"
                           y3="3.29757"
                           yFract="0.38387803"
                           z3="0.92303"
                           zFract="0.10745214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16845"
                           xFract="0.36884687"
                           y3="0.95251"
                           yFract="0.11088397"
                           z3="0.99848"
                           zFract="0.11623545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2469"
                           xFract="0.61080422"
                           y3="1.00738"
                           yFract="0.11727152"
                           z3="7.6457"
                           zFract="0.89005428"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.77363"
                           xFract="0.90494692"
                           y3="1.44754"
                           yFract="0.1685116"
                           z3="5.25738"
                           zFract="0.61202422"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.64118"
                           xFract="0.7731157"
                           y3="6.68081"
                           yFract="0.77772912"
                           z3="2.06798"
                           zFract="0.24073851"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.17427"
                           xFract="0.48593678"
                           y3="4.14157"
                           yFract="0.4821301"
                           z3="0.13317"
                           zFract="0.01550264"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.2836"
                           xFract="0.49866415"
                           y3="8.49784"
                           yFract="0.98925394"
                           z3="4.2068"
                           zFract="0.48972368"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.50349"
                           xFract="0.98991167"
                           y3="4.17369"
                           yFract="0.48586927"
                           z3="4.25204"
                           zFract="0.49499018"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.24957"
                           xFract="0.49470264"
                           y3="8.51995"
                           yFract="0.99182782"
                           z3="8.47252"
                           zFract="0.98630638"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.22665"
                           xFract="0.72485926"
                           y3="1.99759"
                           yFract="0.23254424"
                           z3="2.17746"
                           zFract="0.25348334"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15911"
                           xFract="0.71699677"
                           y3="6.4475"
                           yFract="0.75056894"
                           z3="6.49071"
                           zFract="0.75559912"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20811"
                           xFract="0.25705138"
                           y3="6.45304"
                           yFract="0.75121387"
                           z3="6.5361"
                           zFract="0.76088308"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.3038"
                           xFract="0.96666528"
                           y3="4.2824"
                           yFract="0.49852446"
                           z3="8.27054"
                           zFract="0.9627934"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.10509"
                           xFract="0.24505858"
                           y3="6.45026"
                           yFract="0.75089024"
                           z3="2.20558"
                           zFract="0.25675686"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.36652"
                           xFract="0.04266747"
                           y3="0.24957"
                           yFract="0.02905304"
                           z3="4.35528"
                           zFract="0.50700859"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.28997"
                           xFract="0.2665809"
                           y3="1.88996"
                           yFract="0.22001478"
                           z3="6.50512"
                           zFract="0.75727662"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.41164"
                           xFract="0.97921919"
                           y3="8.47184"
                           yFract="0.98622722"
                           z3="0.15649"
                           zFract="0.01821738"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.36309"
                           xFract="0.27509298"
                           y3="2.39143"
                           yFract="0.2783921"
                           z3="1.94745"
                           zFract="0.22670733"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25337"
                           xFract="0.7279698"
                           y3="2.00489"
                           yFract="0.23339405"
                           z3="6.36035"
                           zFract="0.7404236"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41518"
                           xFract="0.5139817"
                           y3="4.52719"
                           yFract="0.52702105"
                           z3="4.36796"
                           zFract="0.5084847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;s11;;;;;;s11;;;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.38181"
                           xFract="0.16085982"
                           y3="1.48155"
                           yFract="0.17247079"
                           z3="3.25147"
                           zFract="0.37851142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31543"
                           xFract="0.61878196"
                           y3="5.57598"
                           yFract="0.64911321"
                           z3="2.98643"
                           zFract="0.34765748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53674"
                           xFract="0.87736998"
                           y3="5.44946"
                           yFract="0.63438471"
                           z3="0.94251"
                           zFract="0.10971985"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37821"
                           xFract="0.85891513"
                           y3="3.15947"
                           yFract="0.36780148"
                           z3="2.97158"
                           zFract="0.34592876"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63254"
                           xFract="0.65569749"
                           y3="3.08707"
                           yFract="0.35937322"
                           z3="0.86426"
                           zFract="0.10061058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58734"
                           xFract="0.88326045"
                           y3="1.17314"
                           yFract="0.13656804"
                           z3="1.34479"
                           zFract="0.15655023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.56857"
                           xFract="0.64825059"
                           y3="0.92358"
                           yFract="0.10751616"
                           z3="3.4009"
                           zFract="0.39590693"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21502"
                           xFract="0.60709299"
                           y3="7.50223"
                           yFract="0.87335259"
                           z3="1.10859"
                           zFract="0.12905362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.74083"
                           xFract="0.90112859"
                           y3="7.44037"
                           yFract="0.86615132"
                           z3="3.47528"
                           zFract="0.40456568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20677"
                           xFract="0.37330779"
                           y3="7.3248"
                           yFract="0.85269754"
                           z3="7.66714"
                           zFract="0.89255016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.02914"
                           xFract="0.11980466"
                           y3="7.10303"
                           yFract="0.82688076"
                           z3="5.22364"
                           zFract="0.60809646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0229"
                           xFract="0.35190304"
                           y3="5.37999"
                           yFract="0.62629754"
                           z3="5.06864"
                           zFract="0.59005254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03269"
                           xFract="0.12021792"
                           y3="5.42655"
                           yFract="0.6317177"
                           z3="7.31936"
                           zFract="0.85206426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.54035"
                           xFract="0.87779023"
                           y3="3.19774"
                           yFract="0.37225658"
                           z3="7.01701"
                           zFract="0.81686697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.09041"
                           xFract="0.59258684"
                           y3="3.26692"
                           yFract="0.38030999"
                           z3="5.43824"
                           zFract="0.63307856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14477"
                           xFract="0.36609022"
                           y3="7.43652"
                           yFract="0.86570313"
                           z3="3.28417"
                           zFract="0.38231811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09486"
                           xFract="0.12745528"
                           y3="7.35072"
                           yFract="0.85571495"
                           z3="1.11087"
                           zFract="0.12931904"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20364"
                           xFract="0.37294342"
                           y3="5.13022"
                           yFract="0.59722122"
                           z3="1.37167"
                           zFract="0.1596794"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.97906"
                           xFract="0.11397472"
                           y3="5.41777"
                           yFract="0.6306956"
                           z3="3.21562"
                           zFract="0.37433804"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35598"
                           xFract="0.62350248"
                           y3="5.26353"
                           yFract="0.61274015"
                           z3="7.91904"
                           zFract="0.92187444"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.63629"
                           xFract="0.88895884"
                           y3="5.46056"
                           yFract="0.63567689"
                           z3="5.57174"
                           zFract="0.64861962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.03119"
                           xFract="0.3528681"
                           y3="3.51972"
                           yFract="0.40973905"
                           z3="7.41731"
                           zFract="0.86346685"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1490"
                           xFract="0.13375785"
                           y3="3.07525"
                           yFract="0.35799723"
                           z3="5.45102"
                           zFract="0.63456631"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24051"
                           xFract="0.37723554"
                           y3="0.98365"
                           yFract="0.11450906"
                           z3="5.08893"
                           zFract="0.59241455"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15331"
                           xFract="0.13425958"
                           y3="1.01753"
                           yFract="0.11845311"
                           z3="7.94895"
                           zFract="0.92535634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31338"
                           xFract="0.61854331"
                           y3="7.94275"
                           yFract="0.92463458"
                           z3="5.51012"
                           zFract="0.64144629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51715"
                           xFract="0.87508946"
                           y3="7.51234"
                           yFract="0.87452952"
                           z3="7.36564"
                           zFract="0.85745182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.52309"
                           xFract="0.41013136"
                           y3="3.15707"
                           yFract="0.36752209"
                           z3="3.34717"
                           zFract="0.38965209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72114"
                           xFract="0.08394964"
                           y3="3.29747"
                           yFract="0.38386639"
                           z3="0.92084"
                           zFract="0.10719719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16437"
                           xFract="0.3683719"
                           y3="0.95211"
                           yFract="0.11083741"
                           z3="0.99871"
                           zFract="0.11626223"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24516"
                           xFract="0.61060166"
                           y3="1.00704"
                           yFract="0.11723194"
                           z3="7.64738"
                           zFract="0.89024985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.78046"
                           xFract="0.90574201"
                           y3="1.45728"
                           yFract="0.16964546"
                           z3="5.25419"
                           zFract="0.61165286"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.65574"
                           xFract="0.77481066"
                           y3="6.68823"
                           yFract="0.7785929"
                           z3="2.0663"
                           zFract="0.24054294"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.17075"
                           xFract="0.48552701"
                           y3="4.13507"
                           yFract="0.48137342"
                           z3="0.12859"
                           zFract="0.01496947"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28602"
                           xFract="0.49894587"
                           y3="8.49139"
                           yFract="0.98850308"
                           z3="4.2068"
                           zFract="0.48972368"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.50149"
                           xFract="0.98967885"
                           y3="4.16544"
                           yFract="0.48490886"
                           z3="4.25001"
                           zFract="0.49475386"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.2516"
                           xFract="0.49493896"
                           y3="8.52063"
                           yFract="0.99190698"
                           z3="8.46924"
                           zFract="0.98592455"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.22311"
                           xFract="0.72444716"
                           y3="1.99742"
                           yFract="0.23252445"
                           z3="2.17815"
                           zFract="0.25356367"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14969"
                           xFract="0.71590017"
                           y3="6.45041"
                           yFract="0.7509077"
                           z3="6.49174"
                           zFract="0.75571903"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20849"
                           xFract="0.25709562"
                           y3="6.4563"
                           yFract="0.75159337"
                           z3="6.52973"
                           zFract="0.76014153"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.29218"
                           xFract="0.96531257"
                           y3="4.2783"
                           yFract="0.49804717"
                           z3="8.26064"
                           zFract="0.96164092"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.09764"
                           xFract="0.2441913"
                           y3="6.45058"
                           yFract="0.75092749"
                           z3="2.20214"
                           zFract="0.2563564"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.38045"
                           xFract="0.0442891"
                           y3="0.25437"
                           yFract="0.02961182"
                           z3="4.3630"
                           zFract="0.5079073"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.29365"
                           xFract="0.2670093"
                           y3="1.88558"
                           yFract="0.21950489"
                           z3="6.50832"
                           zFract="0.75764914"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.4162"
                           xFract="0.97975003"
                           y3="8.47315"
                           yFract="0.98637972"
                           z3="0.15143"
                           zFract="0.01762833"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.3604"
                           xFract="0.27477983"
                           y3="2.40151"
                           yFract="0.27956554"
                           z3="1.93934"
                           zFract="0.22576322"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25283"
                           xFract="0.72790694"
                           y3="2.00152"
                           yFract="0.23300174"
                           z3="6.35884"
                           zFract="0.74024782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41484"
                           xFract="0.51394212"
                           y3="4.53836"
                           yFract="0.52832137"
                           z3="4.37542"
                           zFract="0.50935314"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;;;;;s11;s11;;;;;;s11;;s14;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.39048"
                           xFract="0.16186911"
                           y3="1.49251"
                           yFract="0.17374667"
                           z3="3.25183"
                           zFract="0.37855333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31512"
                           xFract="0.61874587"
                           y3="5.58217"
                           yFract="0.6498338"
                           z3="2.97968"
                           zFract="0.3468717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53545"
                           xFract="0.87721981"
                           y3="5.45315"
                           yFract="0.63481427"
                           z3="0.94021"
                           zFract="0.1094521"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37763"
                           xFract="0.85884761"
                           y3="3.16096"
                           yFract="0.36797494"
                           z3="2.96778"
                           zFract="0.34548639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.63848"
                           xFract="0.65638898"
                           y3="3.08424"
                           yFract="0.35904378"
                           z3="0.85733"
                           zFract="0.09980384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59115"
                           xFract="0.88370398"
                           y3="1.17381"
                           yFract="0.13664604"
                           z3="1.35039"
                           zFract="0.15720214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.57488"
                           xFract="0.64898515"
                           y3="0.91979"
                           yFract="0.10707496"
                           z3="3.4056"
                           zFract="0.39645407"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21348"
                           xFract="0.60691371"
                           y3="7.4996"
                           yFract="0.87304643"
                           z3="1.1118"
                           zFract="0.12942731"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.74602"
                           xFract="0.90173277"
                           y3="7.43804"
                           yFract="0.86588008"
                           z3="3.48102"
                           zFract="0.40523389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20541"
                           xFract="0.37314947"
                           y3="7.31846"
                           yFract="0.85195948"
                           z3="7.67031"
                           zFract="0.89291919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.02666"
                           xFract="0.11951595"
                           y3="7.09378"
                           yFract="0.82580395"
                           z3="5.21833"
                           zFract="0.60747831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01833"
                           xFract="0.35137104"
                           y3="5.37935"
                           yFract="0.62622304"
                           z3="5.05994"
                           zFract="0.58903975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.03036"
                           xFract="0.11994668"
                           y3="5.42679"
                           yFract="0.63174564"
                           z3="7.31462"
                           zFract="0.85151246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53996"
                           xFract="0.87774483"
                           y3="3.19677"
                           yFract="0.37214366"
                           z3="7.00334"
                           zFract="0.81527561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.08368"
                           xFract="0.59180338"
                           y3="3.26742"
                           yFract="0.3803682"
                           z3="5.44083"
                           zFract="0.63338007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14175"
                           xFract="0.36573865"
                           y3="7.4330"
                           yFract="0.86529336"
                           z3="3.28497"
                           zFract="0.38241124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09456"
                           xFract="0.12742036"
                           y3="7.34676"
                           yFract="0.85525396"
                           z3="1.11153"
                           zFract="0.12939587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20332"
                           xFract="0.37290617"
                           y3="5.12362"
                           yFract="0.5964529"
                           z3="1.37995"
                           zFract="0.16064329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.97445"
                           xFract="0.11343806"
                           y3="5.41719"
                           yFract="0.63062808"
                           z3="3.21745"
                           zFract="0.37455107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35664"
                           xFract="0.62357931"
                           y3="5.26243"
                           yFract="0.6126121"
                           z3="7.92841"
                           zFract="0.92296523"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.6391"
                           xFract="0.88928596"
                           y3="5.46302"
                           yFract="0.63596326"
                           z3="5.57631"
                           zFract="0.64915162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.02555"
                           xFract="0.35221153"
                           y3="3.52634"
                           yFract="0.4105097"
                           z3="7.41389"
                           zFract="0.86306872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15012"
                           xFract="0.13388823"
                           y3="3.07198"
                           yFract="0.35761656"
                           z3="5.45212"
                           zFract="0.63469437"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23757"
                           xFract="0.37689329"
                           y3="0.98481"
                           yFract="0.11464409"
                           z3="5.0850"
                           zFract="0.59195705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15456"
                           xFract="0.1344051"
                           y3="1.01512"
                           yFract="0.11817255"
                           z3="7.96097"
                           zFract="0.92675562"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31493"
                           xFract="0.61872375"
                           y3="7.95086"
                           yFract="0.92557869"
                           z3="5.51766"
                           zFract="0.64232404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51662"
                           xFract="0.87502777"
                           y3="7.51229"
                           yFract="0.8745237"
                           z3="7.36227"
                           zFract="0.85705951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.52982"
                           xFract="0.41091481"
                           y3="3.1543"
                           yFract="0.36719963"
                           z3="3.34884"
                           zFract="0.3898465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71423"
                           xFract="0.08314523"
                           y3="3.29727"
                           yFract="0.38384311"
                           z3="0.91875"
                           zFract="0.10695389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16027"
                           xFract="0.36789461"
                           y3="0.95183"
                           yFract="0.11080481"
                           z3="0.9990"
                           zFract="0.11629599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24382"
                           xFract="0.61044567"
                           y3="1.00709"
                           yFract="0.11723776"
                           z3="7.64865"
                           zFract="0.89039769"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.78716"
                           xFract="0.90652198"
                           y3="1.46677"
                           yFract="0.17075021"
                           z3="5.25104"
                           zFract="0.61128616"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.66982"
                           xFract="0.77644975"
                           y3="6.69527"
                           yFract="0.77941244"
                           z3="2.06498"
                           zFract="0.24038928"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16752"
                           xFract="0.485151"
                           y3="4.12846"
                           yFract="0.48060393"
                           z3="0.12443"
                           zFract="0.01448519"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.28852"
                           xFract="0.4992369"
                           y3="8.48478"
                           yFract="0.98773359"
                           z3="4.20579"
                           zFract="0.4896061"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4996"
                           xFract="0.98945883"
                           y3="4.15746"
                           yFract="0.48397989"
                           z3="4.24799"
                           zFract="0.49451871"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.25273"
                           xFract="0.4950705"
                           y3="8.52038"
                           yFract="0.99187788"
                           z3="8.46767"
                           zFract="0.98574178"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.21981"
                           xFract="0.724063"
                           y3="1.99767"
                           yFract="0.23255356"
                           z3="2.17865"
                           zFract="0.25362187"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14086"
                           xFract="0.71487224"
                           y3="6.45333"
                           yFract="0.75124763"
                           z3="6.49298"
                           zFract="0.75586338"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20916"
                           xFract="0.25717362"
                           y3="6.45921"
                           yFract="0.75193213"
                           z3="6.52222"
                           zFract="0.75926728"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.28145"
                           xFract="0.96406346"
                           y3="4.27495"
                           yFract="0.49765718"
                           z3="8.25104"
                           zFract="0.96052336"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.09093"
                           xFract="0.24341018"
                           y3="6.44988"
                           yFract="0.750846"
                           z3="2.19889"
                           zFract="0.25597806"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.39401"
                           xFract="0.04586765"
                           y3="0.25876"
                           yFract="0.03012287"
                           z3="4.37049"
                           zFract="0.50877923"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.29696"
                           xFract="0.26739462"
                           y3="1.88172"
                           yFract="0.21905554"
                           z3="6.51167"
                           zFract="0.75803913"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.42121"
                           xFract="0.98033326"
                           y3="8.47459"
                           yFract="0.98654735"
                           z3="0.14655"
                           zFract="0.01706024"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.35751"
                           xFract="0.27444339"
                           y3="2.4116"
                           yFract="0.28074014"
                           z3="1.93136"
                           zFract="0.22483425"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25213"
                           xFract="0.72782545"
                           y3="1.99839"
                           yFract="0.23263737"
                           z3="6.35711"
                           zFract="0.74004643"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41497"
                           xFract="0.51395725"
                           y3="4.54936"
                           yFract="0.52960191"
                           z3="4.38162"
                           zFract="0.5100749"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;;;s2;s11;;s14;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.39903"
                           xFract="0.16286444"
                           y3="1.50328"
                           yFract="0.17500043"
                           z3="3.25218"
                           zFract="0.37859408"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31487"
                           xFract="0.61871677"
                           y3="5.58832"
                           yFract="0.65054974"
                           z3="2.97301"
                           zFract="0.34609523"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53413"
                           xFract="0.87706615"
                           y3="5.45682"
                           yFract="0.63524151"
                           z3="0.93791"
                           zFract="0.10918435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37725"
                           xFract="0.85880337"
                           y3="3.1626"
                           yFract="0.36816585"
                           z3="2.96421"
                           zFract="0.3450708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.64421"
                           xFract="0.65705603"
                           y3="3.08155"
                           yFract="0.35873063"
                           z3="0.85034"
                           zFract="0.09899012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5951"
                           xFract="0.88416381"
                           y3="1.17427"
                           yFract="0.13669959"
                           z3="1.35575"
                           zFract="0.15782611"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.58107"
                           xFract="0.64970575"
                           y3="0.91594"
                           yFract="0.10662677"
                           z3="3.41034"
                           zFract="0.39700586"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21206"
                           xFract="0.60674841"
                           y3="7.49695"
                           yFract="0.87273793"
                           z3="1.11503"
                           zFract="0.12980332"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.75122"
                           xFract="0.90233811"
                           y3="7.43585"
                           yFract="0.86562514"
                           z3="3.48674"
                           zFract="0.40589977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20408"
                           xFract="0.37299464"
                           y3="7.31221"
                           yFract="0.85123191"
                           z3="7.67348"
                           zFract="0.89328821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.02411"
                           xFract="0.1192191"
                           y3="7.08478"
                           yFract="0.82475624"
                           z3="5.21298"
                           zFract="0.60685551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0136"
                           xFract="0.35082041"
                           y3="5.37886"
                           yFract="0.626166"
                           z3="5.05154"
                           zFract="0.58806189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02779"
                           xFract="0.1196475"
                           y3="5.42677"
                           yFract="0.63174331"
                           z3="7.31011"
                           zFract="0.85098744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53944"
                           xFract="0.8776843"
                           y3="3.19573"
                           yFract="0.3720226"
                           z3="6.9898"
                           zFract="0.81369939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.07718"
                           xFract="0.5910467"
                           y3="3.26775"
                           yFract="0.38040662"
                           z3="5.44353"
                           zFract="0.63369439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13879"
                           xFract="0.36539407"
                           y3="7.42951"
                           yFract="0.86488708"
                           z3="3.28575"
                           zFract="0.38250204"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09395"
                           xFract="0.12734934"
                           y3="7.3431"
                           yFract="0.85482789"
                           z3="1.11191"
                           zFract="0.12944011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20299"
                           xFract="0.37286775"
                           y3="5.11713"
                           yFract="0.59569738"
                           z3="1.38815"
                           zFract="0.16159787"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.96975"
                           xFract="0.11289092"
                           y3="5.41645"
                           yFract="0.63054194"
                           z3="3.2194"
                           zFract="0.37477808"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35739"
                           xFract="0.62366662"
                           y3="5.26154"
                           yFract="0.61250849"
                           z3="7.93752"
                           zFract="0.92402574"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.64181"
                           xFract="0.88960143"
                           y3="5.46546"
                           yFract="0.63624731"
                           z3="5.58076"
                           zFract="0.64966966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.01987"
                           xFract="0.35155031"
                           y3="3.53271"
                           yFract="0.41125125"
                           z3="7.41037"
                           zFract="0.86265895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15124"
                           xFract="0.13401861"
                           y3="3.06876"
                           yFract="0.35724171"
                           z3="5.45319"
                           zFract="0.63481893"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2344"
                           xFract="0.37652426"
                           y3="0.98623"
                           yFract="0.1148094"
                           z3="5.08138"
                           zFract="0.59153564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15582"
                           xFract="0.13455178"
                           y3="1.01276"
                           yFract="0.11789782"
                           z3="7.97274"
                           zFract="0.92812579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31672"
                           xFract="0.61893213"
                           y3="7.95862"
                           yFract="0.92648205"
                           z3="5.52544"
                           zFract="0.64322973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5160"
                           xFract="0.87495559"
                           y3="7.51219"
                           yFract="0.87451206"
                           z3="7.35896"
                           zFract="0.85667419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.53642"
                           xFract="0.41168314"
                           y3="3.15158"
                           yFract="0.36688299"
                           z3="3.35042"
                           zFract="0.39003043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70751"
                           xFract="0.08236294"
                           y3="3.29699"
                           yFract="0.38381052"
                           z3="0.91675"
                           zFract="0.10672107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15616"
                           xFract="0.36741616"
                           y3="0.95166"
                           yFract="0.11078502"
                           z3="0.99933"
                           zFract="0.1163344"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24291"
                           xFract="0.61033973"
                           y3="1.00753"
                           yFract="0.11728898"
                           z3="7.64954"
                           zFract="0.8905013"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.79375"
                           xFract="0.90728913"
                           y3="1.47603"
                           yFract="0.17182819"
                           z3="5.2479"
                           zFract="0.61092063"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.68338"
                           xFract="0.7780283"
                           y3="6.70195"
                           yFract="0.78019008"
                           z3="2.06402"
                           zFract="0.24027752"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16459"
                           xFract="0.48480991"
                           y3="4.12175"
                           yFract="0.47982281"
                           z3="0.12076"
                           zFract="0.01405796"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29106"
                           xFract="0.49953259"
                           y3="8.47804"
                           yFract="0.98694897"
                           z3="4.20381"
                           zFract="0.48937561"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.49783"
                           xFract="0.98925278"
                           y3="4.14977"
                           yFract="0.48308468"
                           z3="4.2460"
                           zFract="0.49428705"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.25291"
                           xFract="0.49509146"
                           y3="8.51916"
                           yFract="0.99173585"
                           z3="8.46782"
                           zFract="0.98575924"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.21672"
                           xFract="0.72370329"
                           y3="1.99831"
                           yFract="0.23262806"
                           z3="2.17895"
                           zFract="0.2536568"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13263"
                           xFract="0.71391417"
                           y3="6.45623"
                           yFract="0.75158522"
                           z3="6.49443"
                           zFract="0.75603218"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2101"
                           xFract="0.25728304"
                           y3="6.46176"
                           yFract="0.75222898"
                           z3="6.51363"
                           zFract="0.75826729"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.27162"
                           xFract="0.96291913"
                           y3="4.27236"
                           yFract="0.49735568"
                           z3="8.2418"
                           zFract="0.95944771"/>
                     <atom elementType="O"
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                           x3="2.08502"
                           xFract="0.24272218"
                           y3="6.44814"
                           yFract="0.75064345"
                           z3="2.19594"
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                           xFract="0.04740546"
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                           z3="4.37773"
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                           x3="2.29989"
                           xFract="0.26773571"
                           y3="1.87837"
                           yFract="0.21866556"
                           z3="6.51517"
                           zFract="0.75844657"/>
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                           x3="8.42662"
                           xFract="0.98096305"
                           y3="8.47613"
                           yFract="0.98672663"
                           z3="0.14188"
                           zFract="0.01651659"/>
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                           id="a46"
                           x3="2.35445"
                           xFract="0.27408717"
                           y3="2.42171"
                           yFract="0.28191707"
                           z3="1.92352"
                           zFract="0.22392158"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25124"
                           xFract="0.72772184"
                           y3="1.99549"
                           yFract="0.23229978"
                           z3="6.35515"
                           zFract="0.73981826"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41568"
                           xFract="0.5140399"
                           y3="4.56013"
                           yFract="0.53085567"
                           z3="4.38654"
                           zFract="0.51064764"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;;;s2;s11;;s14;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.40747"
                           xFract="0.16384696"
                           y3="1.51389"
                           yFract="0.17623557"
                           z3="3.25253"
                           zFract="0.37863482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3147"
                           xFract="0.61869698"
                           y3="5.59443"
                           yFract="0.65126102"
                           z3="2.96641"
                           zFract="0.3453269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53277"
                           xFract="0.87690783"
                           y3="5.46045"
                           yFract="0.63566408"
                           z3="0.93562"
                           zFract="0.10891777"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37704"
                           xFract="0.85877892"
                           y3="3.16441"
                           yFract="0.36837656"
                           z3="2.96086"
                           zFract="0.34468082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.64974"
                           xFract="0.65769979"
                           y3="3.07902"
                           yFract="0.3584361"
                           z3="0.84327"
                           zFract="0.09816708"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59919"
                           xFract="0.88463994"
                           y3="1.17452"
                           yFract="0.13672869"
                           z3="1.36088"
                           zFract="0.15842331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.58714"
                           xFract="0.65041237"
                           y3="0.91203"
                           yFract="0.1061716"
                           z3="3.41515"
                           zFract="0.3975658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21075"
                           xFract="0.60659591"
                           y3="7.49427"
                           yFract="0.87242595"
                           z3="1.11828"
                           zFract="0.13018166"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.75646"
                           xFract="0.90294812"
                           y3="7.43382"
                           yFract="0.86538882"
                           z3="3.49245"
                           zFract="0.40656448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.2028"
                           xFract="0.37284563"
                           y3="7.30604"
                           yFract="0.85051364"
                           z3="7.67666"
                           zFract="0.89365841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.02147"
                           xFract="0.11891177"
                           y3="7.07602"
                           yFract="0.82373646"
                           z3="5.20757"
                           zFract="0.60622572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00867"
                           xFract="0.35024649"
                           y3="5.37853"
                           yFract="0.62612758"
                           z3="5.04343"
                           zFract="0.58711779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02498"
                           xFract="0.11932038"
                           y3="5.42651"
                           yFract="0.63171305"
                           z3="7.30581"
                           zFract="0.85048687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5388"
                           xFract="0.87760979"
                           y3="3.19464"
                           yFract="0.37189571"
                           z3="6.97637"
                           zFract="0.81213597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.0709"
                           xFract="0.59031563"
                           y3="3.26791"
                           yFract="0.38042524"
                           z3="5.44635"
                           zFract="0.63402267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13588"
                           xFract="0.36505531"
                           y3="7.42604"
                           yFract="0.86448313"
                           z3="3.28651"
                           zFract="0.38259051"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09304"
                           xFract="0.12724341"
                           y3="7.33976"
                           yFract="0.85443907"
                           z3="1.11198"
                           zFract="0.12944826"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20265"
                           xFract="0.37282817"
                           y3="5.11073"
                           yFract="0.59495234"
                           z3="1.39626"
                           zFract="0.16254198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.96494"
                           xFract="0.11233098"
                           y3="5.41555"
                           yFract="0.63043717"
                           z3="3.22147"
                           zFract="0.37501905"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35823"
                           xFract="0.62376441"
                           y3="5.26084"
                           yFract="0.612427"
                           z3="7.94637"
                           zFract="0.92505599"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.64443"
                           xFract="0.88990643"
                           y3="5.46788"
                           yFract="0.63652903"
                           z3="5.58508"
                           zFract="0.65017256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.01413"
                           xFract="0.3508821"
                           y3="3.53884"
                           yFract="0.41196485"
                           z3="7.40674"
                           zFract="0.86223637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15235"
                           xFract="0.13414783"
                           y3="3.06558"
                           yFract="0.35687152"
                           z3="5.45422"
                           zFract="0.63493883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23104"
                           xFract="0.37613312"
                           y3="0.98789"
                           yFract="0.11500264"
                           z3="5.07805"
                           zFract="0.59114798"/>
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                           id="a25"
                           x3="1.15711"
                           xFract="0.13470195"
                           y3="1.01045"
                           yFract="0.11762891"
                           z3="7.98427"
                           zFract="0.92946802"/>
                     <atom elementType="Cu"
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                           xFract="0.61916728"
                           y3="7.96604"
                           yFract="0.92734583"
                           z3="5.53347"
                           zFract="0.64416452"/>
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                           x3="7.51531"
                           xFract="0.87487527"
                           y3="7.51205"
                           yFract="0.87449576"
                           z3="7.35569"
                           zFract="0.85629352"/>
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                           id="a28"
                           x3="3.5429"
                           xFract="0.41243749"
                           y3="3.14892"
                           yFract="0.36657333"
                           z3="3.35193"
                           zFract="0.39020621"/>
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                           xFract="0.08160276"
                           y3="3.29662"
                           yFract="0.38376744"
                           z3="0.91483"
                           zFract="0.10649755"/>
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                           x3="3.15204"
                           xFract="0.36693654"
                           y3="0.95161"
                           yFract="0.1107792"
                           z3="0.99971"
                           zFract="0.11637864"/>
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                           id="a31"
                           x3="5.24241"
                           xFract="0.61028152"
                           y3="1.00836"
                           yFract="0.11738561"
                           z3="7.65003"
                           zFract="0.89055834"/>
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                           id="a32"
                           x3="7.80024"
                           xFract="0.90804465"
                           y3="1.48507"
                           yFract="0.17288056"
                           z3="5.24477"
                           zFract="0.61055626"/>
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                           x3="6.6964"
                           xFract="0.77954399"
                           y3="6.7083"
                           yFract="0.7809293"
                           z3="2.06341"
                           zFract="0.24020651"/>
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                           xFract="0.48450258"
                           y3="4.11495"
                           yFract="0.4790312"
                           z3="0.11759"
                           zFract="0.01368893"/>
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                           xFract="0.49982944"
                           y3="8.4712"
                           yFract="0.98615271"
                           z3="4.20092"
                           zFract="0.48903917"/>
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                           x3="8.49617"
                           xFract="0.98905953"
                           y3="4.14238"
                           yFract="0.48222439"
                           z3="4.24404"
                           zFract="0.49405888"/>
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                           xFract="0.49499949"
                           y3="8.51694"
                           yFract="0.99147742"
                           z3="8.4697"
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                           x3="6.21384"
                           xFract="0.72336802"
                           y3="1.99932"
                           yFract="0.23274564"
                           z3="2.17908"
                           zFract="0.25367193"/>
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                           x3="6.1250"
                           xFract="0.71302594"
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                           yFract="0.75192049"
                           z3="6.49612"
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                           xFract="0.25742157"
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                           yFract="0.75248043"
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                           y3="0.26643"
                           yFract="0.03101576"
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                           x3="2.30245"
                           xFract="0.26803373"
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                           yFract="0.21833495"
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                           yFract="0.98691289"
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                           xFract="0.27371"
                           y3="2.43184"
                           yFract="0.28309633"
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                           xFract="0.72759496"
                           y3="1.9928"
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                           xFract="0.51419822"
                           y3="4.57063"
                           yFract="0.532078"
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                           zFract="0.51106789"/>
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                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;;;s2;s11;;s14;;;s1;;;;s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.4158"
                           xFract="0.16481667"
                           y3="1.52435"
                           yFract="0.17745324"
                           z3="3.25288"
                           zFract="0.37867556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31461"
                           xFract="0.6186865"
                           y3="5.60052"
                           yFract="0.65196997"
                           z3="2.95986"
                           zFract="0.3445644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.53139"
                           xFract="0.87674718"
                           y3="5.46404"
                           yFract="0.636082"
                           z3="0.93331"
                           zFract="0.10864886"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37702"
                           xFract="0.8587766"
                           y3="3.16639"
                           yFract="0.36860706"
                           z3="2.95772"
                           zFract="0.34431528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.65507"
                           xFract="0.65832026"
                           y3="3.07662"
                           yFract="0.35815671"
                           z3="0.83611"
                           zFract="0.09733357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60342"
                           xFract="0.88513236"
                           y3="1.17457"
                           yFract="0.13673451"
                           z3="1.36579"
                           zFract="0.15899489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.59312"
                           xFract="0.65110852"
                           y3="0.90805"
                           yFract="0.10570828"
                           z3="3.42002"
                           zFract="0.39813273"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20955"
                           xFract="0.60645621"
                           y3="7.49155"
                           yFract="0.87210931"
                           z3="1.12157"
                           zFract="0.13056465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.76173"
                           xFract="0.90356161"
                           y3="7.43193"
                           yFract="0.8651688"
                           z3="3.49815"
                           zFract="0.40722803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20155"
                           xFract="0.37270012"
                           y3="7.29993"
                           yFract="0.84980236"
                           z3="7.67986"
                           zFract="0.89403093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.01875"
                           xFract="0.11859513"
                           y3="7.06749"
                           yFract="0.82274347"
                           z3="5.20209"
                           zFract="0.60558778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00354"
                           xFract="0.3496493"
                           y3="5.37836"
                           yFract="0.62610779"
                           z3="5.03558"
                           zFract="0.58620395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.02194"
                           xFract="0.11896649"
                           y3="5.42601"
                           yFract="0.63165484"
                           z3="7.30172"
                           zFract="0.85001074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53804"
                           xFract="0.87752132"
                           y3="3.19349"
                           yFract="0.37176183"
                           z3="6.96302"
                           zFract="0.81058186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.06481"
                           xFract="0.58960668"
                           y3="3.2679"
                           yFract="0.38042408"
                           z3="5.44928"
                           zFract="0.63436376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1330"
                           xFract="0.36472005"
                           y3="7.42257"
                           yFract="0.86407918"
                           z3="3.28723"
                           zFract="0.38267433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0918"
                           xFract="0.12709906"
                           y3="7.33674"
                           yFract="0.8540875"
                           z3="1.11175"
                           zFract="0.12942148"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20232"
                           xFract="0.37278975"
                           y3="5.10439"
                           yFract="0.59421428"
                           z3="1.40431"
                           zFract="0.1634791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.96001"
                           xFract="0.11175707"
                           y3="5.41448"
                           yFract="0.63031261"
                           z3="3.22367"
                           zFract="0.37527516"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35914"
                           xFract="0.62387034"
                           y3="5.26034"
                           yFract="0.6123688"
                           z3="7.9550"
                           zFract="0.92606063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.64694"
                           xFract="0.89019863"
                           y3="5.47029"
                           yFract="0.63680958"
                           z3="5.58929"
                           zFract="0.65066266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.00832"
                           xFract="0.35020575"
                           y3="3.54474"
                           yFract="0.41265169"
                           z3="7.40299"
                           zFract="0.86179983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15348"
                           xFract="0.13427937"
                           y3="3.06244"
                           yFract="0.35650599"
                           z3="5.45522"
                           zFract="0.63505525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22749"
                           xFract="0.37571985"
                           y3="0.98979"
                           yFract="0.11522383"
                           z3="5.07499"
                           zFract="0.59079176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15844"
                           xFract="0.13485678"
                           y3="1.0082"
                           yFract="0.11736698"
                           z3="7.99558"
                           zFract="0.93078465"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3210"
                           xFract="0.61943037"
                           y3="7.97315"
                           yFract="0.92817352"
                           z3="5.54174"
                           zFract="0.64512725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51452"
                           xFract="0.8747833"
                           y3="7.51188"
                           yFract="0.87447597"
                           z3="7.35245"
                           zFract="0.85591634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.54927"
                           xFract="0.41317904"
                           y3="3.14629"
                           yFract="0.36626717"
                           z3="3.35336"
                           zFract="0.39037268"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6946"
                           xFract="0.08086005"
                           y3="3.29618"
                           yFract="0.38371622"
                           z3="0.91298"
                           zFract="0.10628219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14789"
                           xFract="0.36645343"
                           y3="0.95167"
                           yFract="0.11078619"
                           z3="1.00015"
                           zFract="0.11642986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2423"
                           xFract="0.61026872"
                           y3="1.00957"
                           yFract="0.11752647"
                           z3="7.65014"
                           zFract="0.89057115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.80663"
                           xFract="0.90878853"
                           y3="1.49389"
                           yFract="0.17390732"
                           z3="5.24164"
                           zFract="0.61019189"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.70887"
                           xFract="0.78099565"
                           y3="6.71434"
                           yFract="0.78163243"
                           z3="2.06315"
                           zFract="0.24017624"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.1596"
                           xFract="0.48422901"
                           y3="4.10809"
                           yFract="0.47823261"
                           z3="0.11496"
                           zFract="0.01338277"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29614"
                           xFract="0.50012396"
                           y3="8.46428"
                           yFract="0.98534714"
                           z3="4.19719"
                           zFract="0.48860496"/>
                     <atom elementType="O"
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                           x3="8.49463"
                           xFract="0.98888026"
                           y3="4.1353"
                           yFract="0.48140019"
                           z3="4.24211"
                           zFract="0.4938342"/>
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                           xFract="0.4947981"
                           y3="8.51377"
                           yFract="0.99110839"
                           z3="8.47328"
                           zFract="0.98639485"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.21116"
                           xFract="0.72305604"
                           y3="2.00067"
                           yFract="0.23290279"
                           z3="2.17904"
                           zFract="0.25366727"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.11799"
                           xFract="0.71220989"
                           y3="6.46196"
                           yFract="0.75225227"
                           z3="6.49806"
                           zFract="0.75645475"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21273"
                           xFract="0.25758921"
                           y3="6.46567"
                           yFract="0.75268416"
                           z3="6.49346"
                           zFract="0.75591926"/>
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                           x3="8.25465"
                           xFract="0.96094361"
                           y3="4.26954"
                           yFract="0.49702739"
                           z3="8.2245"
                           zFract="0.95743377"/>
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                           xFract="0.24164537"
                           y3="6.44134"
                           yFract="0.74985184"
                           z3="2.19116"
                           zFract="0.25507819"/>
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                           id="a43"
                           x3="0.43267"
                           xFract="0.05036815"
                           y3="0.26978"
                           yFract="0.03140574"
                           z3="4.39146"
                           zFract="0.51122039"/>
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                           x3="2.30463"
                           xFract="0.26828751"
                           y3="1.8732"
                           yFract="0.21806371"
                           z3="6.52267"
                           zFract="0.75931966"/>
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                           id="a45"
                           x3="8.4384"
                           xFract="0.98233439"
                           y3="8.47936"
                           yFract="0.98710264"
                           z3="0.13328"
                           zFract="0.01551544"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.34784"
                           xFract="0.27331769"
                           y3="2.44199"
                           yFract="0.28427791"
                           z3="1.90821"
                           zFract="0.2221393"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.24882"
                           xFract="0.72744013"
                           y3="1.99031"
                           yFract="0.23169676"
                           z3="6.35043"
                           zFract="0.73926879"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.41912"
                           xFract="0.51444036"
                           y3="4.58082"
                           yFract="0.53326425"
                           z3="4.39246"
                           zFract="0.51133681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;;;s2;s11;;s14;;;s1;;;;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.42405"
                           xFract="0.16577708"
                           y3="1.53468"
                           yFract="0.17865578"
                           z3="3.25323"
                           zFract="0.37871631"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31459"
                           xFract="0.61868417"
                           y3="5.60659"
                           yFract="0.65267659"
                           z3="2.95336"
                           zFract="0.34380772"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52999"
                           xFract="0.8765842"
                           y3="5.4676"
                           yFract="0.63649643"
                           z3="0.93098"
                           zFract="0.10837762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37717"
                           xFract="0.85879406"
                           y3="3.16853"
                           yFract="0.36885618"
                           z3="2.95478"
                           zFract="0.34397303"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.66022"
                           xFract="0.65891979"
                           y3="3.07436"
                           yFract="0.35789362"
                           z3="0.82885"
                           zFract="0.09648842"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60779"
                           xFract="0.88564108"
                           y3="1.17442"
                           yFract="0.13671705"
                           z3="1.37049"
                           zFract="0.15954203"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.59903"
                           xFract="0.65179651"
                           y3="0.9040"
                           yFract="0.10523681"
                           z3="3.42495"
                           zFract="0.39870665"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20847"
                           xFract="0.60633049"
                           y3="7.48879"
                           yFract="0.87178801"
                           z3="1.1249"
                           zFract="0.13095231"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.76705"
                           xFract="0.90418092"
                           y3="7.43018"
                           yFract="0.86496508"
                           z3="3.50388"
                           zFract="0.40789508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.20032"
                           xFract="0.37255693"
                           y3="7.29387"
                           yFract="0.8490969"
                           z3="7.68308"
                           zFract="0.89440577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.01592"
                           xFract="0.11826568"
                           y3="7.05917"
                           yFract="0.82177491"
                           z3="5.19654"
                           zFract="0.60494169"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99818"
                           xFract="0.34902533"
                           y3="5.37834"
                           yFract="0.62610546"
                           z3="5.02798"
                           zFract="0.58531921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.01869"
                           xFract="0.11858815"
                           y3="5.42529"
                           yFract="0.63157102"
                           z3="7.2978"
                           zFract="0.8495544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53715"
                           xFract="0.87741771"
                           y3="3.1923"
                           yFract="0.3716233"
                           z3="6.94974"
                           zFract="0.80903591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.05891"
                           xFract="0.58891985"
                           y3="3.26774"
                           yFract="0.38040545"
                           z3="5.45233"
                           zFract="0.63471881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13016"
                           xFract="0.36438943"
                           y3="7.41911"
                           yFract="0.86367639"
                           z3="3.28793"
                           zFract="0.38275582"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09025"
                           xFract="0.12691862"
                           y3="7.33404"
                           yFract="0.85377319"
                           z3="1.11121"
                           zFract="0.12935862"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20199"
                           xFract="0.37275134"
                           y3="5.09811"
                           yFract="0.59348322"
                           z3="1.4123"
                           zFract="0.16440923"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.95495"
                           xFract="0.11116802"
                           y3="5.41325"
                           yFract="0.63016942"
                           z3="3.2260"
                           zFract="0.3755464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36014"
                           xFract="0.62398676"
                           y3="5.26003"
                           yFract="0.61233271"
                           z3="7.96342"
                           zFract="0.92704083"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.64937"
                           xFract="0.89048151"
                           y3="5.47269"
                           yFract="0.63708897"
                           z3="5.5934"
                           zFract="0.65114111"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.00243"
                           xFract="0.34952008"
                           y3="3.55044"
                           yFract="0.41331524"
                           z3="7.39912"
                           zFract="0.86134931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15462"
                           xFract="0.13441208"
                           y3="3.05932"
                           yFract="0.35614278"
                           z3="5.45619"
                           zFract="0.63516817"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22375"
                           xFract="0.37528447"
                           y3="0.99191"
                           yFract="0.11547062"
                           z3="5.07219"
                           zFract="0.59046581"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15983"
                           xFract="0.13501859"
                           y3="1.00601"
                           yFract="0.11711204"
                           z3="8.00669"
                           zFract="0.93207799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32347"
                           xFract="0.61971791"
                           y3="7.97998"
                           yFract="0.92896862"
                           z3="5.55027"
                           zFract="0.64612025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51366"
                           xFract="0.87468319"
                           y3="7.51166"
                           yFract="0.87445036"
                           z3="7.34925"
                           zFract="0.85554382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.55555"
                           xFract="0.4139101"
                           y3="3.14371"
                           yFract="0.36596682"
                           z3="3.35472"
                           zFract="0.390531"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68837"
                           xFract="0.0801348"
                           y3="3.29566"
                           yFract="0.38365569"
                           z3="0.91119"
                           zFract="0.10607381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.14371"
                           xFract="0.36596682"
                           y3="0.95185"
                           yFract="0.11080714"
                           z3="1.00063"
                           zFract="0.11648574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24258"
                           xFract="0.61030131"
                           y3="1.01115"
                           yFract="0.1177104"
                           z3="7.64988"
                           zFract="0.89054088"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.81295"
                           xFract="0.90952425"
                           y3="1.50251"
                           yFract="0.17491079"
                           z3="5.23849"
                           zFract="0.60982519"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.72076"
                           xFract="0.78237979"
                           y3="6.72009"
                           yFract="0.7823018"
                           z3="2.06323"
                           zFract="0.24018555"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15754"
                           xFract="0.4839892"
                           y3="4.10118"
                           yFract="0.4774282"
                           z3="0.11288"
                           zFract="0.01314063"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29862"
                           xFract="0.50041267"
                           y3="8.45733"
                           yFract="0.98453807"
                           z3="4.19272"
                           zFract="0.48808459"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4932"
                           xFract="0.98871379"
                           y3="4.12854"
                           yFract="0.48061325"
                           z3="4.24022"
                           zFract="0.49361418"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.24776"
                           xFract="0.49449193"
                           y3="8.50968"
                           yFract="0.99063226"
                           z3="8.47851"
                           zFract="0.98700369"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20868"
                           xFract="0.72276733"
                           y3="2.00233"
                           yFract="0.23309604"
                           z3="2.17885"
                           zFract="0.25364516"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1116"
                           xFract="0.71146602"
                           y3="6.46475"
                           yFract="0.75257706"
                           z3="6.50028"
                           zFract="0.75671319"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2144"
                           xFract="0.25778362"
                           y3="6.4670"
                           yFract="0.75283898"
                           z3="6.48203"
                           zFract="0.75458866"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.24749"
                           xFract="0.9601101"
                           y3="4.26931"
                           yFract="0.49700062"
                           z3="8.21648"
                           zFract="0.95650015"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.07247"
                           xFract="0.2412612"
                           y3="6.43626"
                           yFract="0.74926047"
                           z3="2.18942"
                           zFract="0.25487563"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.44494"
                           xFract="0.05179653"
                           y3="0.27283"
                           yFract="0.03176079"
                           z3="4.39793"
                           zFract="0.51197358"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30643"
                           xFract="0.26849705"
                           y3="1.87138"
                           yFract="0.21785184"
                           z3="6.52668"
                           zFract="0.75978648"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.44467"
                           xFract="0.98306429"
                           y3="8.48096"
                           yFract="0.9872889"
                           z3="0.12941"
                           zFract="0.01506493"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.34433"
                           xFract="0.27290908"
                           y3="2.45219"
                           yFract="0.28546532"
                           z3="1.90072"
                           zFract="0.22126737"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.24726"
                           xFract="0.72725852"
                           y3="1.98802"
                           yFract="0.23143018"
                           z3="6.34764"
                           zFract="0.738944"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42197"
                           xFract="0.51477214"
                           y3="4.59066"
                           yFract="0.53440974"
                           z3="4.39348"
                           zFract="0.51145555"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11;;s14;;;s1;;;;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.43223"
                           xFract="0.16672933"
                           y3="1.5449"
                           yFract="0.17984552"
                           z3="3.25359"
                           zFract="0.37875822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31465"
                           xFract="0.61869116"
                           y3="5.61267"
                           yFract="0.65338438"
                           z3="2.94688"
                           zFract="0.34305337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52856"
                           xFract="0.87641773"
                           y3="5.47112"
                           yFract="0.6369062"
                           z3="0.92861"
                           zFract="0.10810172"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37749"
                           xFract="0.85883131"
                           y3="3.17083"
                           yFract="0.36912393"
                           z3="2.95203"
                           zFract="0.34365289"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6652"
                           xFract="0.65949952"
                           y3="3.07222"
                           yFract="0.3576445"
                           z3="0.82146"
                           zFract="0.09562813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61232"
                           xFract="0.88616843"
                           y3="1.17407"
                           yFract="0.13667631"
                           z3="1.3750"
                           zFract="0.16006705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.60487"
                           xFract="0.65247636"
                           y3="0.89988"
                           yFract="0.10475719"
                           z3="3.42996"
                           zFract="0.39928987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2075"
                           xFract="0.60621757"
                           y3="7.48597"
                           yFract="0.87145973"
                           z3="1.12827"
                           zFract="0.13134462"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.77244"
                           xFract="0.90480839"
                           y3="7.42858"
                           yFract="0.86477882"
                           z3="3.50963"
                           zFract="0.40856445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19912"
                           xFract="0.37241723"
                           y3="7.28783"
                           yFract="0.84839377"
                           z3="7.68632"
                           zFract="0.89478295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.01299"
                           xFract="0.1179246"
                           y3="7.05105"
                           yFract="0.82082965"
                           z3="5.19089"
                           zFract="0.60428396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99258"
                           xFract="0.34837342"
                           y3="5.37849"
                           yFract="0.62612292"
                           z3="5.02062"
                           zFract="0.58446242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.01522"
                           xFract="0.1181842"
                           y3="5.42435"
                           yFract="0.6314616"
                           z3="7.29404"
                           zFract="0.84911669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53614"
                           xFract="0.87730014"
                           y3="3.19106"
                           yFract="0.37147895"
                           z3="6.93649"
                           zFract="0.80749344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.05318"
                           xFract="0.58825281"
                           y3="3.26743"
                           yFract="0.38036936"
                           z3="5.45549"
                           zFract="0.63508668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12733"
                           xFract="0.36405999"
                           y3="7.41564"
                           yFract="0.86327244"
                           z3="3.28859"
                           zFract="0.38283265"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08837"
                           xFract="0.12669976"
                           y3="7.33165"
                           yFract="0.85349496"
                           z3="1.11034"
                           zFract="0.12925734"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20166"
                           xFract="0.37271292"
                           y3="5.09185"
                           yFract="0.59275447"
                           z3="1.42024"
                           zFract="0.16533355"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.94976"
                           xFract="0.11056384"
                           y3="5.41185"
                           yFract="0.63000644"
                           z3="3.22845"
                           zFract="0.37583161"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36122"
                           xFract="0.62411248"
                           y3="5.25993"
                           yFract="0.61232107"
                           z3="7.97165"
                           zFract="0.9279989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65171"
                           xFract="0.89075392"
                           y3="5.47509"
                           yFract="0.63736836"
                           z3="5.59741"
                           zFract="0.65160793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.99644"
                           xFract="0.34882277"
                           y3="3.55595"
                           yFract="0.41395667"
                           z3="7.39512"
                           zFract="0.86088366"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15578"
                           xFract="0.13454712"
                           y3="3.05624"
                           yFract="0.35578423"
                           z3="5.45713"
                           zFract="0.63527759"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21985"
                           xFract="0.37483046"
                           y3="0.99424"
                           yFract="0.11574186"
                           z3="5.06962"
                           zFract="0.59016663"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16128"
                           xFract="0.13518739"
                           y3="1.00389"
                           yFract="0.11686524"
                           z3="8.01759"
                           zFract="0.93334689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32616"
                           xFract="0.62003106"
                           y3="7.98655"
                           yFract="0.92973344"
                           z3="5.55906"
                           zFract="0.64714351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51271"
                           xFract="0.87457259"
                           y3="7.51141"
                           yFract="0.87442126"
                           z3="7.34607"
                           zFract="0.85517363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.56176"
                           xFract="0.41463303"
                           y3="3.14117"
                           yFract="0.36567114"
                           z3="3.35602"
                           zFract="0.39068234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68225"
                           xFract="0.07942236"
                           y3="3.29507"
                           yFract="0.383587"
                           z3="0.90946"
                           zFract="0.10587242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13949"
                           xFract="0.36547556"
                           y3="0.95215"
                           yFract="0.11084207"
                           z3="1.00117"
                           zFract="0.1165486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24322"
                           xFract="0.61037582"
                           y3="1.01307"
                           yFract="0.11793391"
                           z3="7.64927"
                           zFract="0.89046987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.81921"
                           xFract="0.91025299"
                           y3="1.51094"
                           yFract="0.17589215"
                           z3="5.23531"
                           zFract="0.609455"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.73207"
                           xFract="0.78369642"
                           y3="6.72557"
                           yFract="0.78293974"
                           z3="2.06364"
                           zFract="0.24023328"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15577"
                           xFract="0.48378316"
                           y3="4.09421"
                           yFract="0.47661681"
                           z3="0.11136"
                           zFract="0.01296368"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.30105"
                           xFract="0.50069555"
                           y3="8.45035"
                           yFract="0.98372552"
                           z3="4.1876"
                           zFract="0.48748856"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.49189"
                           xFract="0.98856129"
                           y3="4.1221"
                           yFract="0.47986355"
                           z3="4.23837"
                           zFract="0.49339882"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.24428"
                           xFract="0.49408682"
                           y3="8.50477"
                           yFract="0.99006068"
                           z3="8.48535"
                           zFract="0.98779995"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20638"
                           xFract="0.72249958"
                           y3="2.00428"
                           yFract="0.23332304"
                           z3="2.17852"
                           zFract="0.25360674"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10583"
                           xFract="0.71079432"
                           y3="6.46749"
                           yFract="0.75289603"
                           z3="6.50278"
                           zFract="0.75700422"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21629"
                           xFract="0.25800364"
                           y3="6.46791"
                           yFract="0.75294492"
                           z3="6.46984"
                           zFract="0.7531696"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.24121"
                           xFract="0.95937903"
                           y3="4.26987"
                           yFract="0.49706581"
                           z3="8.20891"
                           zFract="0.95561891"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.07005"
                           xFract="0.24097949"
                           y3="6.43005"
                           yFract="0.74853755"
                           z3="2.18817"
                           zFract="0.25473012"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.45694"
                           xFract="0.05319348"
                           y3="0.27562"
                           yFract="0.03208559"
                           z3="4.40415"
                           zFract="0.51269767"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30784"
                           xFract="0.26866119"
                           y3="1.87007"
                           yFract="0.21769933"
                           z3="6.53086"
                           zFract="0.76027308"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.45109"
                           xFract="0.98381166"
                           y3="8.4825"
                           yFract="0.98746817"
                           z3="0.12585"
                           zFract="0.0146505"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.3407"
                           xFract="0.2724865"
                           y3="2.46242"
                           yFract="0.28665622"
                           z3="1.89333"
                           zFract="0.22040709"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.24542"
                           xFract="0.72704432"
                           y3="1.98589"
                           yFract="0.23118222"
                           z3="6.34454"
                           zFract="0.73858312"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.42563"
                           xFract="0.51519821"
                           y3="4.60013"
                           yFract="0.53551217"
                           z3="4.39321"
                           zFract="0.51142412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11;;s14;;s1;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.44036"
                           xFract="0.16767576"
                           y3="1.55502"
                           yFract="0.18102361"
                           z3="3.25396"
                           zFract="0.37880129"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31479"
                           xFract="0.61870745"
                           y3="5.61876"
                           yFract="0.65409333"
                           z3="2.94042"
                           zFract="0.34230135"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52712"
                           xFract="0.8762501"
                           y3="5.47462"
                           yFract="0.63731365"
                           z3="0.92619"
                           zFract="0.10782"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37798"
                           xFract="0.85888835"
                           y3="3.1733"
                           yFract="0.36941147"
                           z3="2.94946"
                           zFract="0.34335371"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67003"
                           xFract="0.66006179"
                           y3="3.07021"
                           yFract="0.35741051"
                           z3="0.81393"
                           zFract="0.09475154"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61702"
                           xFract="0.88671557"
                           y3="1.17353"
                           yFract="0.13661344"
                           z3="1.37933"
                           zFract="0.16057111"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.61068"
                           xFract="0.65315272"
                           y3="0.89568"
                           yFract="0.10426826"
                           z3="3.43505"
                           zFract="0.39988241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20665"
                           xFract="0.60611862"
                           y3="7.4831"
                           yFract="0.87112562"
                           z3="1.13172"
                           zFract="0.13174624"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.77791"
                           xFract="0.90544516"
                           y3="7.42712"
                           yFract="0.86460886"
                           z3="3.51543"
                           zFract="0.40923964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19793"
                           xFract="0.3722787"
                           y3="7.2818"
                           yFract="0.84769181"
                           z3="7.68957"
                           zFract="0.89516129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.00994"
                           xFract="0.11756954"
                           y3="7.04311"
                           yFract="0.81990533"
                           z3="5.18512"
                           zFract="0.60361226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98673"
                           xFract="0.3476924"
                           y3="5.37877"
                           yFract="0.62615552"
                           z3="5.01346"
                           zFract="0.58362891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.01154"
                           xFract="0.1177558"
                           y3="5.42321"
                           yFract="0.63132889"
                           z3="7.29042"
                           zFract="0.84869528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53501"
                           xFract="0.87716859"
                           y3="3.18979"
                           yFract="0.37133111"
                           z3="6.92327"
                           zFract="0.80595447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.04758"
                           xFract="0.5876009"
                           y3="3.26698"
                           yFract="0.38031698"
                           z3="5.45876"
                           zFract="0.63546735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1245"
                           xFract="0.36373054"
                           y3="7.41214"
                           yFract="0.862865"
                           z3="3.28921"
                           zFract="0.38290483"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08616"
                           xFract="0.12644249"
                           y3="7.32957"
                           yFract="0.85325283"
                           z3="1.10916"
                           zFract="0.12911998"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20135"
                           xFract="0.37267683"
                           y3="5.08559"
                           yFract="0.59202573"
                           z3="1.42814"
                           zFract="0.1662532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.94442"
                           xFract="0.1099422"
                           y3="5.41027"
                           yFract="0.62982251"
                           z3="3.23104"
                           zFract="0.37613312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36237"
                           xFract="0.62424636"
                           y3="5.26001"
                           yFract="0.61233038"
                           z3="7.97971"
                           zFract="0.92893718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65396"
                           xFract="0.89101584"
                           y3="5.47749"
                           yFract="0.63764775"
                           z3="5.60134"
                           zFract="0.65206543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.99034"
                           xFract="0.34811265"
                           y3="3.56127"
                           yFract="0.41457598"
                           z3="7.39097"
                           zFract="0.86040055"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15697"
                           xFract="0.13468565"
                           y3="3.05317"
                           yFract="0.35542684"
                           z3="5.45806"
                           zFract="0.63538586"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21579"
                           xFract="0.37435783"
                           y3="0.99676"
                           yFract="0.11603522"
                           z3="5.06726"
                           zFract="0.58989189"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16283"
                           xFract="0.13536783"
                           y3="1.00185"
                           yFract="0.11662776"
                           z3="8.02832"
                           zFract="0.93459599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32906"
                           xFract="0.62036866"
                           y3="7.99289"
                           yFract="0.9304715"
                           z3="5.56811"
                           zFract="0.64819704"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51167"
                           xFract="0.87445152"
                           y3="7.51111"
                           yFract="0.87438633"
                           z3="7.34292"
                           zFract="0.85480693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.5679"
                           xFract="0.4153478"
                           y3="3.13867"
                           yFract="0.3653801"
                           z3="3.35727"
                           zFract="0.39082785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67624"
                           xFract="0.07872272"
                           y3="3.29441"
                           yFract="0.38351017"
                           z3="0.90776"
                           zFract="0.10567452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13523"
                           xFract="0.36497965"
                           y3="0.95257"
                           yFract="0.11089096"
                           z3="1.00177"
                           zFract="0.11661845"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2442"
                           xFract="0.6104899"
                           y3="1.01531"
                           yFract="0.11819467"
                           z3="7.64834"
                           zFract="0.89036161"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.82543"
                           xFract="0.91097708"
                           y3="1.51919"
                           yFract="0.17685255"
                           z3="5.23209"
                           zFract="0.60908015"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.74278"
                           xFract="0.7849432"
                           y3="6.73081"
                           yFract="0.78354974"
                           z3="2.06439"
                           zFract="0.24032059"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15427"
                           xFract="0.48360854"
                           y3="4.08721"
                           yFract="0.47580192"
                           z3="0.11042"
                           zFract="0.01285426"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.30342"
                           xFract="0.50097145"
                           y3="8.44338"
                           yFract="0.98291412"
                           z3="4.18193"
                           zFract="0.4868285"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.49069"
                           xFract="0.98842159"
                           y3="4.11597"
                           yFract="0.47914994"
                           z3="4.23657"
                           zFract="0.49318928"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.24004"
                           xFract="0.49359323"
                           y3="8.49912"
                           yFract="0.98940295"
                           z3="8.49371"
                           zFract="0.98877316"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20427"
                           xFract="0.72225395"
                           y3="2.00648"
                           yFract="0.23357915"
                           z3="2.17808"
                           zFract="0.25355552"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10069"
                           xFract="0.71019596"
                           y3="6.47016"
                           yFract="0.75320685"
                           z3="6.50559"
                           zFract="0.75733134"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21842"
                           xFract="0.25825159"
                           y3="6.46837"
                           yFract="0.75299847"
                           z3="6.45696"
                           zFract="0.7516702"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.23579"
                           xFract="0.95874807"
                           y3="4.27121"
                           yFract="0.4972218"
                           z3="8.20177"
                           zFract="0.95478772"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.06849"
                           xFract="0.24079788"
                           y3="6.42273"
                           yFract="0.74768541"
                           z3="2.18739"
                           zFract="0.25463932"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.46868"
                           xFract="0.05456016"
                           y3="0.27818"
                           yFract="0.0323836"
                           z3="4.4101"
                           zFract="0.51339032"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30886"
                           xFract="0.26877993"
                           y3="1.86926"
                           yFract="0.21760504"
                           z3="6.53523"
                           zFract="0.7607818"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.45762"
                           xFract="0.98457183"
                           y3="8.48392"
                           yFract="0.98763348"
                           z3="0.12263"
                           zFract="0.01427565"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.33696"
                           xFract="0.27205112"
                           y3="2.47272"
                           yFract="0.28785527"
                           z3="1.88602"
                           zFract="0.21955611"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.24331"
                           xFract="0.72679869"
                           y3="1.98393"
                           yFract="0.23095405"
                           z3="6.34111"
                           zFract="0.73818383"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.43014"
                           xFract="0.51572322"
                           y3="4.60921"
                           yFract="0.53656919"
                           z3="4.39169"
                           zFract="0.51124717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11;;s14;;s1;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.44844"
                           xFract="0.16861638"
                           y3="1.56508"
                           yFract="0.18219472"
                           z3="3.25434"
                           zFract="0.37884553"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31501"
                           xFract="0.61873306"
                           y3="5.62488"
                           yFract="0.65480577"
                           z3="2.93396"
                           zFract="0.34154932"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52565"
                           xFract="0.87607897"
                           y3="5.47809"
                           yFract="0.6377176"
                           z3="0.92371"
                           zFract="0.1075313"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37863"
                           xFract="0.85896402"
                           y3="3.17594"
                           yFract="0.36971879"
                           z3="2.94706"
                           zFract="0.34307432"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67472"
                           xFract="0.66060777"
                           y3="3.0683"
                           yFract="0.35718816"
                           z3="0.80624"
                           zFract="0.09385633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62187"
                           xFract="0.88728017"
                           y3="1.17279"
                           yFract="0.1365273"
                           z3="1.3835"
                           zFract="0.16105655"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.61648"
                           xFract="0.65382791"
                           y3="0.89141"
                           yFract="0.10377118"
                           z3="3.44021"
                           zFract="0.4004831"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20592"
                           xFract="0.60603364"
                           y3="7.48016"
                           yFract="0.87078337"
                           z3="1.13523"
                           zFract="0.13215485"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.78348"
                           xFract="0.90609358"
                           y3="7.4258"
                           yFract="0.86445519"
                           z3="3.5213"
                           zFract="0.40992298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19673"
                           xFract="0.37213901"
                           y3="7.27574"
                           yFract="0.84698635"
                           z3="7.69284"
                           zFract="0.89554196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.00675"
                           xFract="0.11719818"
                           y3="7.03534"
                           yFract="0.81900081"
                           z3="5.17923"
                           zFract="0.60292659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98063"
                           xFract="0.34698229"
                           y3="5.3792"
                           yFract="0.62620558"
                           z3="5.00649"
                           zFract="0.58281751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.00765"
                           xFract="0.11730295"
                           y3="5.42187"
                           yFract="0.63117289"
                           z3="7.28693"
                           zFract="0.848289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53376"
                           xFract="0.87702307"
                           y3="3.18849"
                           yFract="0.37117977"
                           z3="6.91004"
                           zFract="0.80441433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.04212"
                           xFract="0.58696528"
                           y3="3.2664"
                           yFract="0.38024946"
                           z3="5.46214"
                           zFract="0.63586082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12168"
                           xFract="0.36340226"
                           y3="7.40861"
                           yFract="0.86245406"
                           z3="3.28979"
                           zFract="0.38297235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08364"
                           xFract="0.12614913"
                           y3="7.32777"
                           yFract="0.85304328"
                           z3="1.10766"
                           zFract="0.12894536"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20105"
                           xFract="0.37264191"
                           y3="5.07932"
                           yFract="0.59129583"
                           z3="1.43601"
                           zFract="0.16716937"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.93892"
                           xFract="0.10930193"
                           y3="5.40851"
                           yFract="0.62961762"
                           z3="3.23375"
                           zFract="0.3764486"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36361"
                           xFract="0.62439071"
                           y3="5.26029"
                           yFract="0.61236298"
                           z3="7.98762"
                           zFract="0.92985801"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65612"
                           xFract="0.8912673"
                           y3="5.4799"
                           yFract="0.6379283"
                           z3="5.60518"
                           zFract="0.65251245"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.98412"
                           xFract="0.34738857"
                           y3="3.56643"
                           yFract="0.41517667"
                           z3="7.38668"
                           zFract="0.85990114"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1582"
                           xFract="0.13482884"
                           y3="3.05011"
                           yFract="0.35507062"
                           z3="5.45896"
                           zFract="0.63549063"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21157"
                           xFract="0.37386657"
                           y3="0.99947"
                           yFract="0.1163507"
                           z3="5.06509"
                           zFract="0.58963928"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16447"
                           xFract="0.13555875"
                           y3="0.99989"
                           yFract="0.11639959"
                           z3="8.03889"
                           zFract="0.93582647"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33217"
                           xFract="0.6207307"
                           y3="7.99903"
                           yFract="0.93118627"
                           z3="5.57743"
                           zFract="0.64928201"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51055"
                           xFract="0.87432114"
                           y3="7.51079"
                           yFract="0.87434908"
                           z3="7.33979"
                           zFract="0.85444256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.57401"
                           xFract="0.41605908"
                           y3="3.13619"
                           yFract="0.3650914"
                           z3="3.35846"
                           zFract="0.39096639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67031"
                           xFract="0.0780324"
                           y3="3.29369"
                           yFract="0.38342635"
                           z3="0.9061"
                           zFract="0.10548127"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13091"
                           xFract="0.36447674"
                           y3="0.95312"
                           yFract="0.11095499"
                           z3="1.00243"
                           zFract="0.11669528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24549"
                           xFract="0.61064007"
                           y3="1.01784"
                           yFract="0.1184892"
                           z3="7.64711"
                           zFract="0.89021842"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.83162"
                           xFract="0.91169767"
                           y3="1.52727"
                           yFract="0.17779316"
                           z3="5.22881"
                           zFract="0.60869832"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.75288"
                           xFract="0.78611896"
                           y3="6.73583"
                           yFract="0.78413413"
                           z3="2.06546"
                           zFract="0.24044515"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15305"
                           xFract="0.48346651"
                           y3="4.08017"
                           yFract="0.47498238"
                           z3="0.11005"
                           zFract="0.01281118"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.30573"
                           xFract="0.50124036"
                           y3="8.43645"
                           yFract="0.98210738"
                           z3="4.17583"
                           zFract="0.48611839"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4896"
                           xFract="0.9882947"
                           y3="4.11018"
                           yFract="0.47847591"
                           z3="4.23483"
                           zFract="0.49298672"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.23513"
                           xFract="0.49302164"
                           y3="8.49285"
                           yFract="0.98867304"
                           z3="8.50352"
                           zFract="0.98991516"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20233"
                           xFract="0.72202811"
                           y3="2.00889"
                           yFract="0.2338597"
                           z3="2.17755"
                           zFract="0.25349382"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09616"
                           xFract="0.70966861"
                           y3="6.47275"
                           yFract="0.75350836"
                           z3="6.50872"
                           zFract="0.75769571"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22077"
                           xFract="0.25852516"
                           y3="6.46838"
                           yFract="0.75299963"
                           z3="6.44349"
                           zFract="0.75010213"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.2312"
                           xFract="0.95821374"
                           y3="4.27331"
                           yFract="0.49746627"
                           z3="8.19507"
                           zFract="0.95400776"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.06776"
                           xFract="0.2407129"
                           y3="6.4143"
                           yFract="0.74670405"
                           z3="2.18709"
                           zFract="0.25460439"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.48018"
                           xFract="0.05589891"
                           y3="0.28053"
                           yFract="0.03265717"
                           z3="4.4158"
                           zFract="0.51405387"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.3095"
                           xFract="0.26885444"
                           y3="1.86895"
                           yFract="0.21756895"
                           z3="6.5398"
                           zFract="0.76131381"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.46417"
                           xFract="0.98533433"
                           y3="8.48519"
                           yFract="0.98778132"
                           z3="0.11976"
                           zFract="0.01394155"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.33312"
                           xFract="0.2716041"
                           y3="2.48308"
                           yFract="0.2890613"
                           z3="1.87878"
                           zFract="0.21871329"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.2409"
                           xFract="0.72651814"
                           y3="1.98211"
                           yFract="0.23074218"
                           z3="6.33733"
                           zFract="0.73774379"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.4355"
                           xFract="0.5163472"
                           y3="4.61789"
                           yFract="0.53757965"
                           z3="4.38894"
                           zFract="0.51092703"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11;;s14;;s1;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.45651"
                           xFract="0.16955582"
                           y3="1.57508"
                           yFract="0.18335884"
                           z3="3.25474"
                           zFract="0.37889209"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31531"
                           xFract="0.61876799"
                           y3="5.63104"
                           yFract="0.65552287"
                           z3="2.92749"
                           zFract="0.34079613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52416"
                           xFract="0.87590552"
                           y3="5.48154"
                           yFract="0.63811922"
                           z3="0.92117"
                           zFract="0.10723561"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37945"
                           xFract="0.85905948"
                           y3="3.17874"
                           yFract="0.37004475"
                           z3="2.94483"
                           zFract="0.34281472"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.67929"
                           xFract="0.66113977"
                           y3="3.06651"
                           yFract="0.35697979"
                           z3="0.79838"
                           zFract="0.09294133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6269"
                           xFract="0.88786573"
                           y3="1.17185"
                           yFract="0.13641787"
                           z3="1.38751"
                           zFract="0.16152337"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.62227"
                           xFract="0.65450194"
                           y3="0.88707"
                           yFract="0.10326595"
                           z3="3.44546"
                           zFract="0.40109426"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20531"
                           xFract="0.60596262"
                           y3="7.47713"
                           yFract="0.87043064"
                           z3="1.13883"
                           zFract="0.13257393"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.78915"
                           xFract="0.90675364"
                           y3="7.42462"
                           yFract="0.86431783"
                           z3="3.52724"
                           zFract="0.41061447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19552"
                           xFract="0.37199815"
                           y3="7.26964"
                           yFract="0.84627623"
                           z3="7.69612"
                           zFract="0.89592379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.00343"
                           xFract="0.11681169"
                           y3="7.02772"
                           yFract="0.81811374"
                           z3="5.1732"
                           zFract="0.60222462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.97427"
                           xFract="0.34624191"
                           y3="5.37975"
                           yFract="0.6262696"
                           z3="4.99968"
                           zFract="0.58202474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="1.00358"
                           xFract="0.11682916"
                           y3="5.42035"
                           yFract="0.63099595"
                           z3="7.28354"
                           zFract="0.84789436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53239"
                           xFract="0.87686359"
                           y3="3.18717"
                           yFract="0.37102611"
                           z3="6.89679"
                           zFract="0.80287187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.03675"
                           xFract="0.58634015"
                           y3="3.2657"
                           yFract="0.38016797"
                           z3="5.46563"
                           zFract="0.6362671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11884"
                           xFract="0.36307165"
                           y3="7.40504"
                           yFract="0.86203847"
                           z3="3.29032"
                           zFract="0.38303404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0808"
                           xFract="0.12581852"
                           y3="7.32625"
                           yFract="0.85286634"
                           z3="1.10586"
                           zFract="0.12873582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20078"
                           xFract="0.37261048"
                           y3="5.07301"
                           yFract="0.59056126"
                           z3="1.44387"
                           zFract="0.16808437"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.93326"
                           xFract="0.10864304"
                           y3="5.40656"
                           yFract="0.62939062"
                           z3="3.23661"
                           zFract="0.37678153"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36492"
                           xFract="0.62454321"
                           y3="5.26076"
                           yFract="0.61241769"
                           z3="7.99541"
                           zFract="0.93076486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65821"
                           xFract="0.8915106"
                           y3="5.48232"
                           yFract="0.63821002"
                           z3="5.60896"
                           zFract="0.65295249"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.97776"
                           xFract="0.34664819"
                           y3="3.57144"
                           yFract="0.4157599"
                           z3="7.38222"
                           zFract="0.85938194"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15948"
                           xFract="0.13497785"
                           y3="3.04706"
                           yFract="0.35471556"
                           z3="5.45985"
                           zFract="0.63559424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.20721"
                           xFract="0.37335901"
                           y3="1.00236"
                           yFract="0.11668713"
                           z3="5.06311"
                           zFract="0.58940878"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16623"
                           xFract="0.13576363"
                           y3="0.99802"
                           yFract="0.1161819"
                           z3="8.0493"
                           zFract="0.93703832"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33546"
                           xFract="0.6211137"
                           y3="8.00499"
                           yFract="0.93188009"
                           z3="5.58703"
                           zFract="0.65039957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50934"
                           xFract="0.87418028"
                           y3="7.51043"
                           yFract="0.87430717"
                           z3="7.33667"
                           zFract="0.85407935"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.58008"
                           xFract="0.4167657"
                           y3="3.13375"
                           yFract="0.36480736"
                           z3="3.3596"
                           zFract="0.3910991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66445"
                           xFract="0.07735022"
                           y3="3.29291"
                           yFract="0.38333555"
                           z3="0.90446"
                           zFract="0.10529036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12652"
                           xFract="0.36396569"
                           y3="0.95381"
                           yFract="0.11103531"
                           z3="1.00317"
                           zFract="0.11678143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24705"
                           xFract="0.61082168"
                           y3="1.02065"
                           yFract="0.11881631"
                           z3="7.64559"
                           zFract="0.89004147"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.8378"
                           xFract="0.9124171"
                           y3="1.53518"
                           yFract="0.17871399"
                           z3="5.22545"
                           zFract="0.60830717"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.76237"
                           xFract="0.78722371"
                           y3="6.74066"
                           yFract="0.7846964"
                           z3="2.06685"
                           zFract="0.24060697"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15209"
                           xFract="0.48335476"
                           y3="4.0731"
                           yFract="0.47415934"
                           z3="0.11023"
                           zFract="0.01283214"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.30797"
                           xFract="0.50150112"
                           y3="8.42956"
                           yFract="0.9813053"
                           z3="4.16939"
                           zFract="0.48536869"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48863"
                           xFract="0.98818178"
                           y3="4.10471"
                           yFract="0.47783914"
                           z3="4.23316"
                           zFract="0.49279231"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22964"
                           xFract="0.49238254"
                           y3="8.48609"
                           yFract="0.98788609"
                           z3="8.51469"
                           zFract="0.99121549"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20058"
                           xFract="0.72182439"
                           y3="2.01149"
                           yFract="0.23416238"
                           z3="2.17694"
                           zFract="0.25342281"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09226"
                           xFract="0.7092146"
                           y3="6.47525"
                           yFract="0.75379939"
                           z3="6.51219"
                           zFract="0.75809966"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22335"
                           xFract="0.25882551"
                           y3="6.46794"
                           yFract="0.75294841"
                           z3="6.42954"
                           zFract="0.74847818"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.22742"
                           xFract="0.9577737"
                           y3="4.27614"
                           yFract="0.49779572"
                           z3="8.18879"
                           zFract="0.95327669"/>
                     <atom elementType="O"
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                           x3="2.06779"
                           xFract="0.24071639"
                           y3="6.40482"
                           yFract="0.74560046"
                           z3="2.18722"
                           zFract="0.25461953"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.49147"
                           xFract="0.0572132"
                           y3="0.2827"
                           yFract="0.03290979"
                           z3="4.42124"
                           zFract="0.51468715"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30975"
                           xFract="0.26888354"
                           y3="1.86914"
                           yFract="0.21759107"
                           z3="6.54456"
                           zFract="0.76186793"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.47067"
                           xFract="0.98609102"
                           y3="8.48625"
                           yFract="0.98790472"
                           z3="0.11727"
                           zFract="0.01365168"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.32919"
                           xFract="0.2711466"
                           y3="2.4935"
                           yFract="0.29027432"
                           z3="1.8716"
                           zFract="0.21787745"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.23819"
                           xFract="0.72620266"
                           y3="1.98043"
                           yFract="0.23054661"
                           z3="6.33318"
                           zFract="0.73726068"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.4417"
                           xFract="0.51706895"
                           y3="4.62616"
                           yFract="0.53854238"
                           z3="4.38499"
                           zFract="0.51046721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11;;s14;;s1;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.46457"
                           xFract="0.17049411"
                           y3="1.58505"
                           yFract="0.18451947"
                           z3="3.25515"
                           zFract="0.37893982"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3157"
                           xFract="0.61881339"
                           y3="5.63726"
                           yFract="0.65624696"
                           z3="2.92099"
                           zFract="0.34003945"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52266"
                           xFract="0.8757309"
                           y3="5.48497"
                           yFract="0.63851852"
                           z3="0.91854"
                           zFract="0.10692944"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38043"
                           xFract="0.85917356"
                           y3="3.18172"
                           yFract="0.37039166"
                           z3="2.94276"
                           zFract="0.34257375"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68374"
                           xFract="0.66165781"
                           y3="3.06482"
                           yFract="0.35678305"
                           z3="0.79032"
                           zFract="0.09200305"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63211"
                           xFract="0.88847223"
                           y3="1.17072"
                           yFract="0.13628632"
                           z3="1.39137"
                           zFract="0.16197272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6281"
                           xFract="0.65518062"
                           y3="0.88264"
                           yFract="0.10275024"
                           z3="3.4508"
                           zFract="0.40171591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20484"
                           xFract="0.60590791"
                           y3="7.47402"
                           yFract="0.8700686"
                           z3="1.14254"
                           zFract="0.13300582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.79494"
                           xFract="0.90742766"
                           y3="7.42359"
                           yFract="0.86419792"
                           z3="3.53326"
                           zFract="0.41131527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19428"
                           xFract="0.3718538"
                           y3="7.26346"
                           yFract="0.8455568"
                           z3="7.69941"
                           zFract="0.89630679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.99995"
                           xFract="0.11640658"
                           y3="7.02024"
                           yFract="0.81724298"
                           z3="5.16701"
                           zFract="0.60150403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96766"
                           xFract="0.34547242"
                           y3="5.38041"
                           yFract="0.62634644"
                           z3="4.9930"
                           zFract="0.58124711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.99931"
                           xFract="0.11633207"
                           y3="5.41865"
                           yFract="0.63079805"
                           z3="7.28024"
                           zFract="0.8475102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.53092"
                           xFract="0.87669246"
                           y3="3.18585"
                           yFract="0.37087244"
                           z3="6.8835"
                           zFract="0.80132475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.03148"
                           xFract="0.58572666"
                           y3="3.26488"
                           yFract="0.38007251"
                           z3="5.46923"
                           zFract="0.63668618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11598"
                           xFract="0.36273871"
                           y3="7.40141"
                           yFract="0.86161589"
                           z3="3.29081"
                           zFract="0.38309109"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07765"
                           xFract="0.12545182"
                           y3="7.32499"
                           yFract="0.85271966"
                           z3="1.10376"
                           zFract="0.12849135"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20054"
                           xFract="0.37258254"
                           y3="5.06664"
                           yFract="0.58981972"
                           z3="1.45171"
                           zFract="0.16899704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.92741"
                           xFract="0.10796202"
                           y3="5.40441"
                           yFract="0.62914033"
                           z3="3.23959"
                           zFract="0.37712844"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3663"
                           xFract="0.62470386"
                           y3="5.26142"
                           yFract="0.61249452"
                           z3="8.0031"
                           zFract="0.93166007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66021"
                           xFract="0.89174342"
                           y3="5.48476"
                           yFract="0.63849407"
                           z3="5.61267"
                           zFract="0.65338438"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.97125"
                           xFract="0.34589034"
                           y3="3.57632"
                           yFract="0.41632799"
                           z3="7.3776"
                           zFract="0.85884411"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1608"
                           xFract="0.13513151"
                           y3="3.04402"
                           yFract="0.35436167"
                           z3="5.46072"
                           zFract="0.63569552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2027"
                           xFract="0.37283399"
                           y3="1.00541"
                           yFract="0.11704219"
                           z3="5.06128"
                           zFract="0.58919575"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16814"
                           xFract="0.13598598"
                           y3="0.99626"
                           yFract="0.11597702"
                           z3="8.05957"
                           zFract="0.93823388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33894"
                           xFract="0.62151881"
                           y3="8.01079"
                           yFract="0.93255528"
                           z3="5.59691"
                           zFract="0.65154972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50804"
                           xFract="0.87402895"
                           y3="7.51005"
                           yFract="0.87426294"
                           z3="7.33357"
                           zFract="0.85371848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.58615"
                           xFract="0.41747232"
                           y3="3.13133"
                           yFract="0.36452564"
                           z3="3.36069"
                           zFract="0.39122598"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65864"
                           xFract="0.07667386"
                           y3="3.29206"
                           yFract="0.3832366"
                           z3="0.90283"
                           zFract="0.10510061"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12204"
                           xFract="0.36344417"
                           y3="0.95464"
                           yFract="0.11113193"
                           z3="1.00397"
                           zFract="0.11687456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24887"
                           xFract="0.61103355"
                           y3="1.02369"
                           yFract="0.11917021"
                           z3="7.64383"
                           zFract="0.88983659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.84398"
                           xFract="0.91313653"
                           y3="1.54293"
                           yFract="0.17961618"
                           z3="5.2220"
                           zFract="0.60790555"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.77125"
                           xFract="0.78825746"
                           y3="6.74529"
                           yFract="0.78523539"
                           z3="2.06857"
                           zFract="0.2408072"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15138"
                           xFract="0.4832721"
                           y3="4.06602"
                           yFract="0.47333514"
                           z3="0.11097"
                           zFract="0.01291828"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.31014"
                           xFract="0.50175374"
                           y3="8.42276"
                           yFract="0.9805137"
                           z3="4.16273"
                           zFract="0.48459339"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48777"
                           xFract="0.98808167"
                           y3="4.09958"
                           yFract="0.47724194"
                           z3="4.23158"
                           zFract="0.49260838"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22368"
                           xFract="0.49168872"
                           y3="8.47897"
                           yFract="0.98705724"
                           z3="8.52711"
                           zFract="0.99266133"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19901"
                           xFract="0.72164163"
                           y3="2.01424"
                           yFract="0.23448251"
                           z3="2.17627"
                           zFract="0.25334481"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08899"
                           xFract="0.70883393"
                           y3="6.47763"
                           yFract="0.75407645"
                           z3="6.51603"
                           zFract="0.75854668"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22616"
                           xFract="0.25915263"
                           y3="6.46704"
                           yFract="0.75284364"
                           z3="6.41521"
                           zFract="0.74680999"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.22443"
                           xFract="0.95742563"
                           y3="4.2797"
                           yFract="0.49821014"
                           z3="8.1829"
                           zFract="0.95259102"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.06852"
                           xFract="0.24080138"
                           y3="6.39433"
                           yFract="0.74437929"
                           z3="2.18776"
                           zFract="0.25468239"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.50255"
                           xFract="0.05850305"
                           y3="0.28472"
                           yFract="0.03314494"
                           z3="4.42642"
                           zFract="0.51529017"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30961"
                           xFract="0.26886724"
                           y3="1.86981"
                           yFract="0.21766907"
                           z3="6.54953"
                           zFract="0.7624465"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.47705"
                           xFract="0.98683373"
                           y3="8.48704"
                           yFract="0.98799669"
                           z3="0.11517"
                           zFract="0.01340722"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.32518"
                           xFract="0.27067978"
                           y3="2.50401"
                           yFract="0.29149781"
                           z3="1.86447"
                           zFract="0.21704743"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.23516"
                           xFract="0.72584993"
                           y3="1.97885"
                           yFract="0.23036268"
                           z3="6.32864"
                           zFract="0.73673216"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.44873"
                           xFract="0.51788733"
                           y3="4.63403"
                           yFract="0.53945855"
                           z3="4.37989"
                           zFract="0.5098735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11;;s14;;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.47263"
                           xFract="0.17143239"
                           y3="1.59502"
                           yFract="0.1856801"
                           z3="3.25557"
                           zFract="0.37898871"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31618"
                           xFract="0.61886927"
                           y3="5.64355"
                           yFract="0.65697919"
                           z3="2.91445"
                           zFract="0.33927812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.52112"
                           xFract="0.87555162"
                           y3="5.4884"
                           yFract="0.63891781"
                           z3="0.91584"
                           zFract="0.10661513"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38157"
                           xFract="0.85930627"
                           y3="3.18487"
                           yFract="0.37075836"
                           z3="2.94083"
                           zFract="0.34234908"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.68809"
                           xFract="0.6621642"
                           y3="3.06322"
                           yFract="0.35659679"
                           z3="0.78205"
                           zFract="0.09104032"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6375"
                           xFract="0.8890997"
                           y3="1.16939"
                           yFract="0.1361315"
                           z3="1.39511"
                           zFract="0.1624081"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.63397"
                           xFract="0.65586396"
                           y3="0.87813"
                           yFract="0.10222522"
                           z3="3.45622"
                           zFract="0.40234686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20451"
                           xFract="0.60586949"
                           y3="7.47081"
                           yFract="0.86969491"
                           z3="1.14635"
                           zFract="0.13344935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.80086"
                           xFract="0.90811683"
                           y3="7.42269"
                           yFract="0.86409315"
                           z3="3.53939"
                           zFract="0.41202888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19299"
                           xFract="0.37170363"
                           y3="7.2572"
                           yFract="0.84482806"
                           z3="7.7027"
                           zFract="0.89668979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.9963"
                           xFract="0.11598167"
                           y3="7.0129"
                           yFract="0.81638851"
                           z3="5.16065"
                           zFract="0.60076365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96082"
                           xFract="0.34467616"
                           y3="5.38117"
                           yFract="0.62643491"
                           z3="4.98643"
                           zFract="0.58048228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.99486"
                           xFract="0.11581404"
                           y3="5.41678"
                           yFract="0.63058035"
                           z3="7.27701"
                           zFract="0.84713419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52933"
                           xFract="0.87650737"
                           y3="3.18453"
                           yFract="0.37071878"
                           z3="6.87017"
                           zFract="0.79977297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.02628"
                           xFract="0.58512131"
                           y3="3.26397"
                           yFract="0.37996658"
                           z3="5.47294"
                           zFract="0.63711807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11308"
                           xFract="0.36240111"
                           y3="7.39771"
                           yFract="0.86118517"
                           z3="3.29124"
                           zFract="0.38314114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07422"
                           xFract="0.12505253"
                           y3="7.32397"
                           yFract="0.85260092"
                           z3="1.10138"
                           zFract="0.12821429"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20033"
                           xFract="0.37255809"
                           y3="5.06018"
                           yFract="0.58906769"
                           z3="1.45956"
                           zFract="0.16991088"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.92136"
                           xFract="0.10725773"
                           y3="5.40207"
                           yFract="0.62886793"
                           z3="3.24272"
                           zFract="0.37749281"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36775"
                           xFract="0.62487265"
                           y3="5.26227"
                           yFract="0.61259347"
                           z3="8.01069"
                           zFract="0.93254364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66212"
                           xFract="0.89196577"
                           y3="5.48723"
                           yFract="0.63878161"
                           z3="5.61633"
                           zFract="0.65381045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.96459"
                           xFract="0.34511503"
                           y3="3.58107"
                           yFract="0.41688095"
                           z3="7.37281"
                           zFract="0.8582865"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16218"
                           xFract="0.13529216"
                           y3="3.04098"
                           yFract="0.35400778"
                           z3="5.46158"
                           zFract="0.63579563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.19806"
                           xFract="0.37229384"
                           y3="1.00863"
                           yFract="0.11741704"
                           z3="5.05961"
                           zFract="0.58900134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17019"
                           xFract="0.13622463"
                           y3="0.99462"
                           yFract="0.1157861"
                           z3="8.06971"
                           zFract="0.9394143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3426"
                           xFract="0.62194488"
                           y3="8.01646"
                           yFract="0.93321534"
                           z3="5.60707"
                           zFract="0.65273247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50666"
                           xFract="0.8738683"
                           y3="7.50963"
                           yFract="0.87421404"
                           z3="7.33048"
                           zFract="0.85335876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59221"
                           xFract="0.41817778"
                           y3="3.12894"
                           yFract="0.36424741"
                           z3="3.36174"
                           zFract="0.39134822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65286"
                           xFract="0.076001"
                           y3="3.29115"
                           yFract="0.38313067"
                           z3="0.90122"
                           zFract="0.10491318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11748"
                           xFract="0.36291333"
                           y3="0.95562"
                           yFract="0.11124602"
                           z3="1.00487"
                           zFract="0.11697933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25092"
                           xFract="0.61127219"
                           y3="1.02694"
                           yFract="0.11954855"
                           z3="7.64183"
                           zFract="0.88960376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.85017"
                           xFract="0.91385712"
                           y3="1.55053"
                           yFract="0.18050092"
                           z3="5.21845"
                           zFract="0.60749228"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.77951"
                           xFract="0.78921902"
                           y3="6.74977"
                           yFract="0.78575692"
                           z3="2.07061"
                           zFract="0.24104468"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15092"
                           xFract="0.48321855"
                           y3="4.05893"
                           yFract="0.47250978"
                           z3="0.11224"
                           zFract="0.01306613"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.31226"
                           xFract="0.50200053"
                           y3="8.41605"
                           yFract="0.97973257"
                           z3="4.15596"
                           zFract="0.48380527"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48702"
                           xFract="0.98799436"
                           y3="4.09479"
                           yFract="0.47668433"
                           z3="4.2301"
                           zFract="0.49243609"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.21733"
                           xFract="0.4909495"
                           y3="8.4716"
                           yFract="0.98619928"
                           z3="8.5407"
                           zFract="0.99424338"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19763"
                           xFract="0.72148098"
                           y3="2.01712"
                           yFract="0.23481778"
                           z3="2.17558"
                           zFract="0.25326449"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08633"
                           xFract="0.70852428"
                           y3="6.47988"
                           yFract="0.75433838"
                           z3="6.52024"
                           zFract="0.75903678"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22921"
                           xFract="0.25950768"
                           y3="6.46569"
                           yFract="0.75268648"
                           z3="6.40063"
                           zFract="0.74511269"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.2222"
                           xFract="0.95716603"
                           y3="4.28393"
                           yFract="0.49870257"
                           z3="8.1774"
                           zFract="0.95195075"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.06986"
                           xFract="0.24095737"
                           y3="6.38288"
                           yFract="0.74304637"
                           z3="2.18866"
                           zFract="0.25478716"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.51346"
                           xFract="0.05977311"
                           y3="0.28662"
                           yFract="0.03336612"
                           z3="4.43135"
                           zFract="0.51586408"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30907"
                           xFract="0.26880438"
                           y3="1.87097"
                           yFract="0.21780411"
                           z3="6.55471"
                           zFract="0.76304952"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.48322"
                           xFract="0.98755199"
                           y3="8.48753"
                           yFract="0.98805373"
                           z3="0.11347"
                           zFract="0.01320931"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.32109"
                           xFract="0.27020366"
                           y3="2.51459"
                           yFract="0.29272945"
                           z3="1.85738"
                           zFract="0.21622206"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.23182"
                           xFract="0.72546112"
                           y3="1.97738"
                           yFract="0.23019155"
                           z3="6.3237"
                           zFract="0.73615709"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.45655"
                           xFract="0.51879768"
                           y3="4.64148"
                           yFract="0.54032582"
                           z3="4.37367"
                           zFract="0.50914942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.48071"
                           xFract="0.172373"
                           y3="1.60498"
                           yFract="0.18683957"
                           z3="3.25602"
                           zFract="0.3790411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31675"
                           xFract="0.61893562"
                           y3="5.64991"
                           yFract="0.65771958"
                           z3="2.90786"
                           zFract="0.33851096"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51957"
                           xFract="0.87537118"
                           y3="5.49182"
                           yFract="0.63931594"
                           z3="0.91304"
                           zFract="0.10628918"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38287"
                           xFract="0.85945761"
                           y3="3.1882"
                           yFract="0.37114601"
                           z3="2.93905"
                           zFract="0.34214186"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69234"
                           xFract="0.66265895"
                           y3="3.06171"
                           yFract="0.35642101"
                           z3="0.77357"
                           zFract="0.09005314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64308"
                           xFract="0.88974928"
                           y3="1.16787"
                           yFract="0.13595455"
                           z3="1.39872"
                           zFract="0.16282835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6399"
                           xFract="0.65655429"
                           y3="0.87355"
                           yFract="0.10169205"
                           z3="3.46174"
                           zFract="0.40298946"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20433"
                           xFract="0.60584854"
                           y3="7.46748"
                           yFract="0.86930726"
                           z3="1.15029"
                           zFract="0.13390802"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.80691"
                           xFract="0.90882112"
                           y3="7.42194"
                           yFract="0.86400584"
                           z3="3.54563"
                           zFract="0.41275529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19166"
                           xFract="0.3715488"
                           y3="7.25082"
                           yFract="0.84408535"
                           z3="7.70598"
                           zFract="0.89707162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.99249"
                           xFract="0.11553814"
                           y3="7.00568"
                           yFract="0.81554801"
                           z3="5.15411"
                           zFract="0.60000231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95375"
                           xFract="0.34385312"
                           y3="5.38201"
                           yFract="0.6265327"
                           z3="4.97994"
                           zFract="0.57972676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.99023"
                           xFract="0.11527505"
                           y3="5.41476"
                           yFract="0.6303452"
                           z3="7.27384"
                           zFract="0.84676516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52763"
                           xFract="0.87630947"
                           y3="3.18324"
                           yFract="0.3705686"
                           z3="6.85679"
                           zFract="0.79821537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.02113"
                           xFract="0.58452179"
                           y3="3.26295"
                           yFract="0.37984784"
                           z3="5.47674"
                           zFract="0.63756044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11015"
                           xFract="0.36206002"
                           y3="7.39393"
                           yFract="0.86074513"
                           z3="3.29161"
                           zFract="0.38318422"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07051"
                           xFract="0.12462064"
                           y3="7.32317"
                           yFract="0.85250779"
                           z3="1.09873"
                           zFract="0.1279058"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20017"
                           xFract="0.37253947"
                           y3="5.0536"
                           yFract="0.5883017"
                           z3="1.46741"
                           zFract="0.17082472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.91512"
                           xFract="0.10653131"
                           y3="5.39952"
                           yFract="0.62857108"
                           z3="3.24599"
                           zFract="0.37787348"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36927"
                           xFract="0.6250496"
                           y3="5.26331"
                           yFract="0.61271454"
                           z3="8.01821"
                           zFract="0.93341906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66396"
                           xFract="0.89217997"
                           y3="5.48972"
                           yFract="0.63907147"
                           z3="5.61993"
                           zFract="0.65422953"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.95778"
                           xFract="0.34432227"
                           y3="3.58572"
                           yFract="0.41742227"
                           z3="7.36785"
                           zFract="0.85770909"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16363"
                           xFract="0.13546096"
                           y3="3.03795"
                           yFract="0.35365505"
                           z3="5.46243"
                           zFract="0.63589458"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.19329"
                           xFract="0.37173855"
                           y3="1.01201"
                           yFract="0.11781051"
                           z3="5.05807"
                           zFract="0.58882206"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17242"
                           xFract="0.13648422"
                           y3="0.9931"
                           yFract="0.11560915"
                           z3="8.07972"
                           zFract="0.94057959"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34643"
                           xFract="0.62239074"
                           y3="8.02201"
                           yFract="0.93386143"
                           z3="5.61751"
                           zFract="0.65394782"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5052"
                           xFract="0.87369834"
                           y3="7.5092"
                           yFract="0.87416399"
                           z3="7.3274"
                           zFract="0.85300021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.59828"
                           xFract="0.41888441"
                           y3="3.12656"
                           yFract="0.36397035"
                           z3="3.36276"
                           zFract="0.39146696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6471"
                           xFract="0.07533046"
                           y3="3.29018"
                           yFract="0.38301775"
                           z3="0.89961"
                           zFract="0.10472576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11282"
                           xFract="0.36237084"
                           y3="0.95677"
                           yFract="0.11137989"
                           z3="1.00585"
                           zFract="0.11709341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25316"
                           xFract="0.61153296"
                           y3="1.03037"
                           yFract="0.11994784"
                           z3="7.63963"
                           zFract="0.88934766"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.85638"
                           xFract="0.91458004"
                           y3="1.55798"
                           yFract="0.18136819"
                           z3="5.21478"
                           zFract="0.60706505"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.78713"
                           xFract="0.79010609"
                           y3="6.75409"
                           yFract="0.78625982"
                           z3="2.07296"
                           zFract="0.24131825"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15068"
                           xFract="0.48319062"
                           y3="4.05185"
                           yFract="0.47168558"
                           z3="0.11403"
                           zFract="0.01327451"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.31432"
                           xFract="0.50224034"
                           y3="8.40947"
                           yFract="0.97896658"
                           z3="4.14921"
                           zFract="0.48301949"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48639"
                           xFract="0.98792102"
                           y3="4.09033"
                           yFract="0.47616513"
                           z3="4.22874"
                           zFract="0.49227777"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.2107"
                           xFract="0.49017769"
                           y3="8.4641"
                           yFract="0.98532619"
                           z3="8.55533"
                           zFract="0.99594649"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19646"
                           xFract="0.72134477"
                           y3="2.02008"
                           yFract="0.23516236"
                           z3="2.17487"
                           zFract="0.25318183"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0843"
                           xFract="0.70828796"
                           y3="6.48199"
                           yFract="0.75458401"
                           z3="6.52483"
                           zFract="0.75957111"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2325"
                           xFract="0.25989068"
                           y3="6.46388"
                           yFract="0.75247578"
                           z3="6.3859"
                           zFract="0.74339794"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.22071"
                           xFract="0.95699257"
                           y3="4.28882"
                           yFract="0.49927182"
                           z3="8.17225"
                           zFract="0.95135123"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.07172"
                           xFract="0.2411739"
                           y3="6.37056"
                           yFract="0.74161217"
                           z3="2.18986"
                           zFract="0.25492686"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5242"
                           xFract="0.06102338"
                           y3="0.28841"
                           yFract="0.0335745"
                           z3="4.43602"
                           zFract="0.51640773"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30814"
                           xFract="0.26869611"
                           y3="1.8726"
                           yFract="0.21799386"
                           z3="6.56009"
                           zFract="0.76367581"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.48911"
                           xFract="0.98823766"
                           y3="8.48764"
                           yFract="0.98806653"
                           z3="0.11219"
                           zFract="0.01306031"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.31693"
                           xFract="0.26971938"
                           y3="2.52526"
                           yFract="0.29397157"
                           z3="1.85031"
                           zFract="0.21539903"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.22815"
                           xFract="0.72503388"
                           y3="1.9760"
                           yFract="0.2300309"
                           z3="6.31832"
                           zFract="0.73553079"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.4651"
                           xFract="0.519793"
                           y3="4.64852"
                           yFract="0.54114536"
                           z3="4.36638"
                           zFract="0.50830077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.48882"
                           xFract="0.17331711"
                           y3="1.61496"
                           yFract="0.18800137"
                           z3="3.25648"
                           zFract="0.37909465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31742"
                           xFract="0.61901362"
                           y3="5.65636"
                           yFract="0.65847044"
                           z3="2.90121"
                           zFract="0.33773682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51799"
                           xFract="0.87518725"
                           y3="5.49524"
                           yFract="0.63971407"
                           z3="0.91015"
                           zFract="0.10595274"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38433"
                           xFract="0.85962757"
                           y3="3.19171"
                           yFract="0.37155462"
                           z3="2.93741"
                           zFract="0.34195094"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.69652"
                           xFract="0.66314556"
                           y3="3.06028"
                           yFract="0.35625454"
                           z3="0.76484"
                           zFract="0.08903686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64885"
                           xFract="0.89042098"
                           y3="1.16616"
                           yFract="0.13575548"
                           z3="1.40221"
                           zFract="0.16323463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64591"
                           xFract="0.65725393"
                           y3="0.86889"
                           yFract="0.10114957"
                           z3="3.46734"
                           zFract="0.40364137"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20432"
                           xFract="0.60584738"
                           y3="7.46404"
                           yFract="0.8689068"
                           z3="1.15437"
                           zFract="0.13438298"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.81311"
                           xFract="0.90954288"
                           y3="7.42134"
                           yFract="0.86393599"
                           z3="3.55198"
                           zFract="0.41349451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.19026"
                           xFract="0.37138582"
                           y3="7.24431"
                           yFract="0.84332751"
                           z3="7.70925"
                           zFract="0.89745229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.98849"
                           xFract="0.11507249"
                           y3="6.99859"
                           yFract="0.81472265"
                           z3="5.14737"
                           zFract="0.59921769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94646"
                           xFract="0.34300448"
                           y3="5.3829"
                           yFract="0.6266363"
                           z3="4.97351"
                           zFract="0.57897823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.98544"
                           xFract="0.11471743"
                           y3="5.41259"
                           yFract="0.63009259"
                           z3="7.27071"
                           zFract="0.84640079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52582"
                           xFract="0.87609876"
                           y3="3.18198"
                           yFract="0.37042193"
                           z3="6.84335"
                           zFract="0.79665079"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.01603"
                           xFract="0.58392809"
                           y3="3.26186"
                           yFract="0.37972095"
                           z3="5.48065"
                           zFract="0.63801561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10716"
                           xFract="0.36171195"
                           y3="7.39007"
                           yFract="0.86029578"
                           z3="3.29192"
                           zFract="0.3832203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06655"
                           xFract="0.12415964"
                           y3="7.32256"
                           yFract="0.85243678"
                           z3="1.09583"
                           zFract="0.1275682"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20006"
                           xFract="0.37252666"
                           y3="5.04689"
                           yFract="0.58752057"
                           z3="1.47526"
                           zFract="0.17173856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.90866"
                           xFract="0.10577929"
                           y3="5.39675"
                           yFract="0.62824861"
                           z3="3.24939"
                           zFract="0.37826928"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37086"
                           xFract="0.6252347"
                           y3="5.26454"
                           yFract="0.61285773"
                           z3="8.02567"
                           zFract="0.9342875"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.6657"
                           xFract="0.89238253"
                           y3="5.49224"
                           yFract="0.63936483"
                           z3="5.62348"
                           zFract="0.6546428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.95079"
                           xFract="0.34350854"
                           y3="3.59028"
                           yFract="0.41795311"
                           z3="7.36272"
                           zFract="0.8571119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16515"
                           xFract="0.13563791"
                           y3="3.03491"
                           yFract="0.35330115"
                           z3="5.46327"
                           zFract="0.63599237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1884"
                           xFract="0.37116929"
                           y3="1.01553"
                           yFract="0.11822028"
                           z3="5.05666"
                           zFract="0.58865792"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17483"
                           xFract="0.13676478"
                           y3="0.99173"
                           yFract="0.11544967"
                           z3="8.08961"
                           zFract="0.94173091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35042"
                           xFract="0.62285523"
                           y3="8.02748"
                           yFract="0.9344982"
                           z3="5.62824"
                           zFract="0.65519692"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50365"
                           xFract="0.8735179"
                           y3="7.50874"
                           yFract="0.87411044"
                           z3="7.32434"
                           zFract="0.85264399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.60438"
                           xFract="0.41959452"
                           y3="3.12421"
                           yFract="0.36369678"
                           z3="3.36373"
                           zFract="0.39157988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64135"
                           xFract="0.07466109"
                           y3="3.28916"
                           yFract="0.38289901"
                           z3="0.8980"
                           zFract="0.10453833"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10805"
                           xFract="0.36181556"
                           y3="0.9581"
                           yFract="0.11153472"
                           z3="1.00694"
                           zFract="0.1172203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25557"
                           xFract="0.61181351"
                           y3="1.03396"
                           yFract="0.12036576"
                           z3="7.63725"
                           zFract="0.88907059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.86263"
                           xFract="0.91530762"
                           y3="1.56528"
                           yFract="0.182218"
                           z3="5.21097"
                           zFract="0.60662152"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.79412"
                           xFract="0.79091981"
                           y3="6.75826"
                           yFract="0.78674526"
                           z3="2.07562"
                           zFract="0.2416279"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15066"
                           xFract="0.48318829"
                           y3="4.04478"
                           yFract="0.47086254"
                           z3="0.11631"
                           zFract="0.01353993"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.31635"
                           xFract="0.50247666"
                           y3="8.40305"
                           yFract="0.97821921"
                           z3="4.14258"
                           zFract="0.48224768"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48586"
                           xFract="0.98785932"
                           y3="4.08622"
                           yFract="0.47568667"
                           z3="4.22753"
                           zFract="0.49213691"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.20387"
                           xFract="0.48938259"
                           y3="8.45659"
                           yFract="0.98445193"
                           z3="8.57092"
                           zFract="0.99776136"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19549"
                           xFract="0.72123185"
                           y3="2.02311"
                           yFract="0.23551509"
                           z3="2.17416"
                           zFract="0.25309918"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08288"
                           xFract="0.70812265"
                           y3="6.48394"
                           yFract="0.75481101"
                           z3="6.52981"
                           zFract="0.76015085"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.23603"
                           xFract="0.26030162"
                           y3="6.46163"
                           yFract="0.75221385"
                           z3="6.37116"
                           zFract="0.74168202"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.21993"
                           xFract="0.95690177"
                           y3="4.29432"
                           yFract="0.49991209"
                           z3="8.16744"
                           zFract="0.95079128"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.0740"
                           xFract="0.24143932"
                           y3="6.35743"
                           yFract="0.74008368"
                           z3="2.19131"
                           zFract="0.25509565"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53477"
                           xFract="0.06225386"
                           y3="0.29012"
                           yFract="0.03377357"
                           z3="4.44043"
                           zFract="0.51692111"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30682"
                           xFract="0.26854245"
                           y3="1.8747"
                           yFract="0.21823832"
                           z3="6.56568"
                           zFract="0.76432656"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.49461"
                           xFract="0.98887793"
                           y3="8.48735"
                           yFract="0.98803277"
                           z3="0.11133"
                           zFract="0.01296019"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.31269"
                           xFract="0.26922579"
                           y3="2.53601"
                           yFract="0.29522301"
                           z3="1.84327"
                           zFract="0.21457948"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.22416"
                           xFract="0.7245694"
                           y3="1.9747"
                           yFract="0.22987956"
                           z3="6.3125"
                           zFract="0.73485327"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.47433"
                           xFract="0.52086749"
                           y3="4.65514"
                           yFract="0.54191601"
                           z3="4.35806"
                           zFract="0.50733222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.49697"
                           xFract="0.17426587"
                           y3="1.62497"
                           yFract="0.18916666"
                           z3="3.25696"
                           zFract="0.37915053"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31819"
                           xFract="0.61910326"
                           y3="5.6629"
                           yFract="0.65923177"
                           z3="2.89449"
                           zFract="0.33695452"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51638"
                           xFract="0.87499983"
                           y3="5.49867"
                           yFract="0.64011337"
                           z3="0.90715"
                           zFract="0.10560351"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38594"
                           xFract="0.85981499"
                           y3="3.19539"
                           yFract="0.37198302"
                           z3="2.9359"
                           zFract="0.34177516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70062"
                           xFract="0.66362285"
                           y3="3.05892"
                           yFract="0.35609622"
                           z3="0.75588"
                           zFract="0.0879938"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65482"
                           xFract="0.89111596"
                           y3="1.16426"
                           yFract="0.1355343"
                           z3="1.4056"
                           zFract="0.16362927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65201"
                           xFract="0.65796404"
                           y3="0.86416"
                           yFract="0.10059894"
                           z3="3.47303"
                           zFract="0.40430375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20447"
                           xFract="0.60586484"
                           y3="7.46047"
                           yFract="0.86849121"
                           z3="1.1586"
                           zFract="0.13487541"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.81946"
                           xFract="0.9102821"
                           y3="7.42089"
                           yFract="0.86388361"
                           z3="3.55846"
                           zFract="0.41424887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.18878"
                           xFract="0.37121353"
                           y3="7.23765"
                           yFract="0.8425522"
                           z3="7.71249"
                           zFract="0.89782946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.9843"
                           xFract="0.11458472"
                           y3="6.9916"
                           yFract="0.81390893"
                           z3="5.14044"
                           zFract="0.59841095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93899"
                           xFract="0.34213488"
                           y3="5.38382"
                           yFract="0.6267434"
                           z3="4.9671"
                           zFract="0.57823203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.98049"
                           xFract="0.11414119"
                           y3="5.41028"
                           yFract="0.62982367"
                           z3="7.2676"
                           zFract="0.84603875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.52391"
                           xFract="0.87587641"
                           y3="3.18078"
                           yFract="0.37028223"
                           z3="6.82985"
                           zFract="0.79507922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.01096"
                           xFract="0.58333787"
                           y3="3.26069"
                           yFract="0.37958475"
                           z3="5.48465"
                           zFract="0.63848126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10411"
                           xFract="0.36135689"
                           y3="7.38611"
                           yFract="0.85983478"
                           z3="3.29216"
                           zFract="0.38324824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06234"
                           xFract="0.12366955"
                           y3="7.32212"
                           yFract="0.85238555"
                           z3="1.0927"
                           zFract="0.12720383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20001"
                           xFract="0.37252084"
                           y3="5.04003"
                           yFract="0.58672198"
                           z3="1.48311"
                           zFract="0.17265239"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.90198"
                           xFract="0.10500166"
                           y3="5.39376"
                           yFract="0.62790054"
                           z3="3.25294"
                           zFract="0.37868255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37251"
                           xFract="0.62542678"
                           y3="5.26596"
                           yFract="0.61302304"
                           z3="8.03309"
                           zFract="0.93515128"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66736"
                           xFract="0.89257577"
                           y3="5.4948"
                           yFract="0.63966285"
                           z3="5.62698"
                           zFract="0.65505024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.94365"
                           xFract="0.34267736"
                           y3="3.59475"
                           yFract="0.41847347"
                           z3="7.35741"
                           zFract="0.85649375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16674"
                           xFract="0.135823"
                           y3="3.03188"
                           yFract="0.35294842"
                           z3="5.4641"
                           zFract="0.63608899"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.18338"
                           xFract="0.3705849"
                           y3="1.01919"
                           yFract="0.11864635"
                           z3="5.05537"
                           zFract="0.58850775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17745"
                           xFract="0.13706978"
                           y3="0.9905"
                           yFract="0.11530648"
                           z3="8.09937"
                           zFract="0.94286709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35456"
                           xFract="0.62333717"
                           y3="8.03286"
                           yFract="0.9351245"
                           z3="5.63925"
                           zFract="0.65647862"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50203"
                           xFract="0.87332931"
                           y3="7.50827"
                           yFract="0.87405572"
                           z3="7.32129"
                           zFract="0.85228893"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.61051"
                           xFract="0.42030813"
                           y3="3.12187"
                           yFract="0.36342438"
                           z3="3.36468"
                           zFract="0.39169047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6356"
                           xFract="0.07399172"
                           y3="3.28807"
                           yFract="0.38277212"
                           z3="0.89638"
                           zFract="0.10434975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10316"
                           xFract="0.3612463"
                           y3="0.95961"
                           yFract="0.1117105"
                           z3="1.00815"
                           zFract="0.11736116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25812"
                           xFract="0.61211036"
                           y3="1.03768"
                           yFract="0.12079882"
                           z3="7.63472"
                           zFract="0.88877607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.86892"
                           xFract="0.91603985"
                           y3="1.57242"
                           yFract="0.18304918"
                           z3="5.2070"
                           zFract="0.60615936"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.80046"
                           xFract="0.79165786"
                           y3="6.76229"
                           yFract="0.7872144"
                           z3="2.07858"
                           zFract="0.24197248"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15083"
                           xFract="0.48320808"
                           y3="4.03774"
                           yFract="0.470043"
                           z3="0.11904"
                           zFract="0.01385773"/>
                     <atom elementType="O"
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                           x3="4.31835"
                           xFract="0.50270948"
                           y3="8.3968"
                           yFract="0.97749163"
                           z3="4.13618"
                           zFract="0.48150264"/>
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                           x3="8.48543"
                           xFract="0.98780926"
                           y3="4.08245"
                           yFract="0.4752478"
                           z3="4.22648"
                           zFract="0.49201468"/>
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                           x3="4.1969"
                           xFract="0.4885712"
                           y3="8.44918"
                           yFract="0.98358931"
                           z3="8.58735"
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                           xFract="0.72114571"
                           y3="2.02616"
                           yFract="0.23587015"
                           z3="2.17348"
                           zFract="0.25302002"/>
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                           x3="6.08208"
                           xFract="0.70802952"
                           y3="6.4857"
                           yFract="0.7550159"
                           z3="6.53521"
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                           x3="2.23978"
                           xFract="0.26073816"
                           y3="6.45896"
                           yFract="0.75190303"
                           z3="6.35654"
                           zFract="0.73998007"/>
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                           x3="8.21983"
                           xFract="0.95689013"
                           y3="4.30038"
                           yFract="0.50061755"
                           z3="8.16293"
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                           xFract="0.24174082"
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                           yFract="0.73847369"
                           z3="2.19295"
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                           x3="0.5452"
                           xFract="0.06346804"
                           y3="0.29177"
                           yFract="0.03396565"
                           z3="4.44456"
                           zFract="0.51740189"/>
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                           x3="2.3051"
                           xFract="0.26834222"
                           y3="1.87724"
                           yFract="0.21853401"
                           z3="6.57148"
                           zFract="0.76500175"/>
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                           x3="8.49966"
                           xFract="0.98946581"
                           y3="8.4866"
                           yFract="0.98794546"
                           z3="0.1109"
                           zFract="0.01291014"/>
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                           id="a46"
                           x3="2.3084"
                           xFract="0.26872638"
                           y3="2.54683"
                           yFract="0.29648259"
                           z3="1.83625"
                           zFract="0.21376227"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.21984"
                           xFract="0.7240665"
                           y3="1.97346"
                           yFract="0.22973521"
                           z3="6.30622"
                           zFract="0.7341222"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.48416"
                           xFract="0.52201182"
                           y3="4.66135"
                           yFract="0.54263894"
                           z3="4.34878"
                           zFract="0.50625191"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a10 a37" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s10;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.50516"
                           xFract="0.17521929"
                           y3="1.63502"
                           yFract="0.1903366"
                           z3="3.25746"
                           zFract="0.37920873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.31907"
                           xFract="0.6192057"
                           y3="5.66954"
                           yFract="0.66000475"
                           z3="2.8877"
                           zFract="0.33616408"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51475"
                           xFract="0.87481007"
                           y3="5.5021"
                           yFract="0.64051266"
                           z3="0.90406"
                           zFract="0.10524379"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38771"
                           xFract="0.86002104"
                           y3="3.19925"
                           yFract="0.37243237"
                           z3="2.93452"
                           zFract="0.34161451"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70466"
                           xFract="0.66409316"
                           y3="3.05764"
                           yFract="0.35594721"
                           z3="0.74666"
                           zFract="0.08692048"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66098"
                           xFract="0.89183306"
                           y3="1.16216"
                           yFract="0.13528983"
                           z3="1.40889"
                           zFract="0.16401226"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65823"
                           xFract="0.65868813"
                           y3="0.85935"
                           yFract="0.100039"
                           z3="3.47881"
                           zFract="0.40497662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2048"
                           xFract="0.60590325"
                           y3="7.45676"
                           yFract="0.86805932"
                           z3="1.1630"
                           zFract="0.13538762"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.82596"
                           xFract="0.91103878"
                           y3="7.4206"
                           yFract="0.86384985"
                           z3="3.56507"
                           zFract="0.41501835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.18722"
                           xFract="0.37103193"
                           y3="7.23084"
                           yFract="0.84175943"
                           z3="7.71572"
                           zFract="0.89820547"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.97993"
                           xFract="0.114076"
                           y3="6.98474"
                           yFract="0.81311034"
                           z3="5.1333"
                           zFract="0.59757977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93136"
                           xFract="0.34124665"
                           y3="5.38476"
                           yFract="0.62685283"
                           z3="4.96069"
                           zFract="0.57748582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9754"
                           xFract="0.11354865"
                           y3="5.40784"
                           yFract="0.62953963"
                           z3="7.26451"
                           zFract="0.84567904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.5219"
                           xFract="0.87564242"
                           y3="3.17964"
                           yFract="0.37014952"
                           z3="6.81629"
                           zFract="0.79350067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.0059"
                           xFract="0.58274883"
                           y3="3.25947"
                           yFract="0.37944272"
                           z3="5.48873"
                           zFract="0.63895623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1010"
                           xFract="0.36099485"
                           y3="7.38205"
                           yFract="0.85936215"
                           z3="3.29234"
                           zFract="0.3832692"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.05791"
                           xFract="0.12315384"
                           y3="7.32183"
                           yFract="0.85235179"
                           z3="1.08937"
                           zFract="0.12681618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20003"
                           xFract="0.37252317"
                           y3="5.03298"
                           yFract="0.58590128"
                           z3="1.49097"
                           zFract="0.17356739"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.89508"
                           xFract="0.10419841"
                           y3="5.39055"
                           yFract="0.62752686"
                           z3="3.25662"
                           zFract="0.37911095"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37421"
                           xFract="0.62562468"
                           y3="5.26756"
                           yFract="0.6132093"
                           z3="8.04047"
                           zFract="0.9360104"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66893"
                           xFract="0.89275854"
                           y3="5.49739"
                           yFract="0.63996436"
                           z3="5.63044"
                           zFract="0.65545303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.93633"
                           xFract="0.34182522"
                           y3="3.59915"
                           yFract="0.41898569"
                           z3="7.35194"
                           zFract="0.85585697"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16842"
                           xFract="0.13601858"
                           y3="3.02885"
                           yFract="0.35259569"
                           z3="5.46493"
                           zFract="0.63618561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.17825"
                           xFract="0.36998771"
                           y3="1.0230"
                           yFract="0.11908988"
                           z3="5.0542"
                           zFract="0.58837155"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18029"
                           xFract="0.13740039"
                           y3="0.98944"
                           yFract="0.11518308"
                           z3="8.10902"
                           zFract="0.94399047"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35885"
                           xFract="0.62383658"
                           y3="8.03817"
                           yFract="0.93574265"
                           z3="5.65054"
                           zFract="0.65779292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50033"
                           xFract="0.87313141"
                           y3="7.50779"
                           yFract="0.87399984"
                           z3="7.31826"
                           zFract="0.8519362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.61669"
                           xFract="0.42102756"
                           y3="3.11955"
                           yFract="0.3631543"
                           z3="3.36559"
                           zFract="0.39179641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62984"
                           xFract="0.07332119"
                           y3="3.28693"
                           yFract="0.38263941"
                           z3="0.89474"
                           zFract="0.10415883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09815"
                           xFract="0.36066307"
                           y3="0.96132"
                           yFract="0.11190957"
                           z3="1.00948"
                           zFract="0.11751599"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2608"
                           xFract="0.61242235"
                           y3="1.0415"
                           yFract="0.12124351"
                           z3="7.63205"
                           zFract="0.88846525"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.87526"
                           xFract="0.91677791"
                           y3="1.57939"
                           yFract="0.18386058"
                           z3="5.20286"
                           zFract="0.60567741"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.80614"
                           xFract="0.79231908"
                           y3="6.76619"
                           yFract="0.78766841"
                           z3="2.08185"
                           zFract="0.24235315"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15119"
                           xFract="0.48324999"
                           y3="4.03075"
                           yFract="0.46922928"
                           z3="0.12219"
                           zFract="0.01422443"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.32032"
                           xFract="0.50293882"
                           y3="8.39076"
                           yFract="0.9767885"
                           z3="4.13013"
                           zFract="0.48079834"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4851"
                           xFract="0.98777085"
                           y3="4.07903"
                           yFract="0.47484967"
                           z3="4.22564"
                           zFract="0.49191689"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.18985"
                           xFract="0.48775049"
                           y3="8.44194"
                           yFract="0.98274649"
                           z3="0.01435"
                           zFract="0.00167052"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19424"
                           xFract="0.72108634"
                           y3="2.02922"
                           yFract="0.23622637"
                           z3="2.17284"
                           zFract="0.25294552"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08188"
                           xFract="0.70800624"
                           y3="6.48726"
                           yFract="0.7551975"
                           z3="6.5410"
                           zFract="0.7614535"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.24376"
                           xFract="0.26120148"
                           y3="6.45588"
                           yFract="0.75154448"
                           z3="6.34217"
                           zFract="0.73830722"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.22037"
                           xFract="0.95695299"
                           y3="4.30696"
                           yFract="0.50138355"
                           z3="8.15869"
                           zFract="0.94977267"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.07936"
                           xFract="0.24206329"
                           y3="6.32917"
                           yFract="0.73679386"
                           z3="2.19473"
                           zFract="0.25549378"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55547"
                           xFract="0.0646636"
                           y3="0.29337"
                           yFract="0.03415191"
                           z3="4.44842"
                           zFract="0.51785124"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30297"
                           xFract="0.26809426"
                           y3="1.88023"
                           yFract="0.21888208"
                           z3="6.57748"
                           zFract="0.76570023"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.50415"
                           xFract="0.9899885"
                           y3="8.48536"
                           yFract="0.98780111"
                           z3="0.1109"
                           zFract="0.01291014"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.30405"
                           xFract="0.26821999"
                           y3="2.55772"
                           yFract="0.29775032"
                           z3="1.82926"
                           zFract="0.21294854"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.21522"
                           xFract="0.72352867"
                           y3="1.97227"
                           yFract="0.22959668"
                           z3="6.29946"
                           zFract="0.73333525"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.49451"
                           xFract="0.52321669"
                           y3="4.66713"
                           yFract="0.5433118"
                           z3="4.33859"
                           zFract="0.50506567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.5134"
                           xFract="0.17617852"
                           y3="1.64511"
                           yFract="0.1915112"
                           z3="3.25798"
                           zFract="0.37926927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32007"
                           xFract="0.61932211"
                           y3="5.67628"
                           yFract="0.66078937"
                           z3="2.88083"
                           zFract="0.33536433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51309"
                           xFract="0.87461683"
                           y3="5.50556"
                           yFract="0.64091545"
                           z3="0.90086"
                           zFract="0.10487127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38962"
                           xFract="0.86024339"
                           y3="3.20329"
                           yFract="0.37290267"
                           z3="2.93326"
                           zFract="0.34146783"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.70865"
                           xFract="0.66455764"
                           y3="3.05641"
                           yFract="0.35580402"
                           z3="0.73718"
                           zFract="0.08581689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66733"
                           xFract="0.89257228"
                           y3="1.15988"
                           yFract="0.13502441"
                           z3="1.41208"
                           zFract="0.16438362"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66456"
                           xFract="0.65942502"
                           y3="0.85449"
                           yFract="0.09947323"
                           z3="3.48467"
                           zFract="0.40565879"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20533"
                           xFract="0.60596495"
                           y3="7.45291"
                           yFract="0.86761113"
                           z3="1.16756"
                           zFract="0.13591846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.83262"
                           xFract="0.91181408"
                           y3="7.42046"
                           yFract="0.86383355"
                           z3="3.57179"
                           zFract="0.41580064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.18558"
                           xFract="0.37084101"
                           y3="7.22385"
                           yFract="0.84094571"
                           z3="7.71891"
                           zFract="0.89857683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.97536"
                           xFract="0.113544"
                           y3="6.97798"
                           yFract="0.81232339"
                           z3="5.12596"
                           zFract="0.5967253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92359"
                           xFract="0.34034213"
                           y3="5.38567"
                           yFract="0.62695876"
                           z3="4.95425"
                           zFract="0.57673613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.97018"
                           xFract="0.11294098"
                           y3="5.40528"
                           yFract="0.62924161"
                           z3="7.26142"
                           zFract="0.84531932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51978"
                           xFract="0.87539563"
                           y3="3.17859"
                           yFract="0.37002729"
                           z3="6.80269"
                           zFract="0.79191746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00085"
                           xFract="0.58216095"
                           y3="3.25819"
                           yFract="0.37929371"
                           z3="5.4929"
                           zFract="0.63944167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09782"
                           xFract="0.36062466"
                           y3="7.37789"
                           yFract="0.85887787"
                           z3="3.29244"
                           zFract="0.38328084"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.05328"
                           xFract="0.12261485"
                           y3="7.32166"
                           yFract="0.852332"
                           z3="1.08585"
                           zFract="0.1264064"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20013"
                           xFract="0.37253481"
                           y3="5.02573"
                           yFract="0.58505729"
                           z3="1.49883"
                           zFract="0.1744824"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.88795"
                           xFract="0.10336839"
                           y3="5.38711"
                           yFract="0.6271264"
                           z3="3.26043"
                           zFract="0.37955448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37597"
                           xFract="0.62582956"
                           y3="5.26935"
                           yFract="0.61341767"
                           z3="8.04781"
                           zFract="0.93686487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67039"
                           xFract="0.8929285"
                           y3="5.50002"
                           yFract="0.64027052"
                           z3="5.63385"
                           zFract="0.65584999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.92886"
                           xFract="0.34095562"
                           y3="3.60349"
                           yFract="0.41949092"
                           z3="7.3463"
                           zFract="0.85520041"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.17019"
                           xFract="0.13622463"
                           y3="3.02583"
                           yFract="0.35224413"
                           z3="5.46574"
                           zFract="0.63627991"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.17302"
                           xFract="0.36937887"
                           y3="1.02693"
                           yFract="0.11954738"
                           z3="5.05314"
                           zFract="0.58824815"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18335"
                           xFract="0.13775661"
                           y3="0.98856"
                           yFract="0.11508064"
                           z3="8.11854"
                           zFract="0.94509872"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36328"
                           xFract="0.62435229"
                           y3="8.04343"
                           yFract="0.93635498"
                           z3="5.66211"
                           zFract="0.65913981"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49855"
                           xFract="0.87292419"
                           y3="7.5073"
                           yFract="0.8739428"
                           z3="7.31526"
                           zFract="0.85158697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.62291"
                           xFract="0.42175164"
                           y3="3.11725"
                           yFract="0.36288655"
                           z3="3.36648"
                           zFract="0.39190001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62407"
                           xFract="0.07264949"
                           y3="3.28574"
                           yFract="0.38250088"
                           z3="0.89309"
                           zFract="0.10396675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0930"
                           xFract="0.36006355"
                           y3="0.96324"
                           yFract="0.11213308"
                           z3="1.01094"
                           zFract="0.11768595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26357"
                           xFract="0.61274481"
                           y3="1.04542"
                           yFract="0.12169985"
                           z3="7.62928"
                           zFract="0.88814279"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.88166"
                           xFract="0.91752295"
                           y3="1.5862"
                           yFract="0.18465335"
                           z3="5.19854"
                           zFract="0.60517451"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81117"
                           xFract="0.79290464"
                           y3="6.76995"
                           yFract="0.78810612"
                           z3="2.08541"
                           zFract="0.24276758"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15171"
                           xFract="0.48331052"
                           y3="4.02383"
                           yFract="0.4684237"
                           z3="0.12572"
                           zFract="0.01463537"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.32227"
                           xFract="0.50316582"
                           y3="8.38495"
                           yFract="0.97611214"
                           z3="4.12452"
                           zFract="0.48014527"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48487"
                           xFract="0.98774407"
                           y3="4.07595"
                           yFract="0.47449112"
                           z3="4.22501"
                           zFract="0.49184355"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.18278"
                           xFract="0.48692745"
                           y3="8.43498"
                           yFract="0.98193626"
                           z3="0.0321"
                           zFract="0.00373684"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19399"
                           xFract="0.72105723"
                           y3="2.03225"
                           yFract="0.2365791"
                           z3="2.17226"
                           zFract="0.252878"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08228"
                           xFract="0.70805281"
                           y3="6.48859"
                           yFract="0.75535233"
                           z3="6.5472"
                           zFract="0.76217526"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.24793"
                           xFract="0.26168692"
                           y3="6.45242"
                           yFract="0.75114169"
                           z3="6.3282"
                           zFract="0.73668094"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.2215"
                           xFract="0.95708454"
                           y3="4.3140"
                           yFract="0.50220309"
                           z3="8.15471"
                           zFract="0.94930935"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.0822"
                           xFract="0.2423939"
                           y3="6.31425"
                           yFract="0.73505699"
                           z3="2.19659"
                           zFract="0.25571031"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5656"
                           xFract="0.06584285"
                           y3="0.29496"
                           yFract="0.034337"
                           z3="4.4520"
                           zFract="0.518268"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.30045"
                           xFract="0.2678009"
                           y3="1.88364"
                           yFract="0.21927905"
                           z3="6.58368"
                           zFract="0.76642198"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.5080"
                           xFract="0.99043669"
                           y3="8.4836"
                           yFract="0.98759623"
                           z3="0.11131"
                           zFract="0.01295786"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.29966"
                           xFract="0.26770894"
                           y3="2.56866"
                           yFract="0.29902387"
                           z3="1.82229"
                           zFract="0.21213715"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.21029"
                           xFract="0.72295476"
                           y3="1.97112"
                           yFract="0.22946281"
                           z3="6.29223"
                           zFract="0.73249359"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.50529"
                           xFract="0.52447162"
                           y3="4.67247"
                           yFract="0.54393344"
                           z3="4.32757"
                           zFract="0.50378281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.52168"
                           xFract="0.17714242"
                           y3="1.65524"
                           yFract="0.19269046"
                           z3="3.25852"
                           zFract="0.37933213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32118"
                           xFract="0.61945133"
                           y3="5.68313"
                           yFract="0.6615868"
                           z3="2.87388"
                           zFract="0.33455527"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.51141"
                           xFract="0.87442126"
                           y3="5.50903"
                           yFract="0.6413194"
                           z3="0.89756"
                           zFract="0.10448711"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39169"
                           xFract="0.86048436"
                           y3="3.20749"
                           yFract="0.37339161"
                           z3="2.93212"
                           zFract="0.34133512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71259"
                           xFract="0.66501631"
                           y3="3.05525"
                           yFract="0.35566898"
                           z3="0.72744"
                           zFract="0.08468304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67387"
                           xFract="0.89333362"
                           y3="1.15741"
                           yFract="0.13473687"
                           z3="1.41518"
                           zFract="0.1647445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67103"
                           xFract="0.66017821"
                           y3="0.84956"
                           yFract="0.09889932"
                           z3="3.49061"
                           zFract="0.40635028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20606"
                           xFract="0.60604993"
                           y3="7.44891"
                           yFract="0.86714548"
                           z3="1.1723"
                           zFract="0.13647026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.83942"
                           xFract="0.91260569"
                           y3="7.42049"
                           yFract="0.86383704"
                           z3="3.57864"
                           zFract="0.41659807"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.18384"
                           xFract="0.37063845"
                           y3="7.21668"
                           yFract="0.84011103"
                           z3="7.72206"
                           zFract="0.89894353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.9706"
                           xFract="0.11298987"
                           y3="6.97135"
                           yFract="0.81155158"
                           z3="5.11841"
                           zFract="0.59584639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91572"
                           xFract="0.33942596"
                           y3="5.38654"
                           yFract="0.62706004"
                           z3="4.94776"
                           zFract="0.57598061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.96484"
                           xFract="0.11231934"
                           y3="5.40261"
                           yFract="0.62893079"
                           z3="7.25832"
                           zFract="0.84495844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51757"
                           xFract="0.87513836"
                           y3="3.17765"
                           yFract="0.36991786"
                           z3="6.78906"
                           zFract="0.79033076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99579"
                           xFract="0.5815719"
                           y3="3.25688"
                           yFract="0.37914121"
                           z3="5.49713"
                           zFract="0.63993409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09457"
                           xFract="0.36024632"
                           y3="7.37361"
                           yFract="0.85837963"
                           z3="3.29247"
                           zFract="0.38328433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.04848"
                           xFract="0.12205607"
                           y3="7.32158"
                           yFract="0.85232269"
                           z3="1.08216"
                           zFract="0.12597684"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20033"
                           xFract="0.37255809"
                           y3="5.01826"
                           yFract="0.58418768"
                           z3="1.50667"
                           zFract="0.17539507"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.8806"
                           xFract="0.10251276"
                           y3="5.38344"
                           yFract="0.62669916"
                           z3="3.26437"
                           zFract="0.38001314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37777"
                           xFract="0.62603911"
                           y3="5.27133"
                           yFract="0.61364817"
                           z3="8.05514"
                           zFract="0.93771817"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67176"
                           xFract="0.89308799"
                           y3="5.50269"
                           yFract="0.64058134"
                           z3="5.63721"
                           zFract="0.65624114"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.92123"
                           xFract="0.34006739"
                           y3="3.60778"
                           yFract="0.41999032"
                           z3="7.34051"
                           zFract="0.85452638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.17205"
                           xFract="0.13644115"
                           y3="3.02283"
                           yFract="0.35189489"
                           z3="5.46655"
                           zFract="0.6363742"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.16768"
                           xFract="0.36875723"
                           y3="1.03098"
                           yFract="0.12001886"
                           z3="5.05218"
                           zFract="0.58813639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18664"
                           xFract="0.13813961"
                           y3="0.98786"
                           yFract="0.11499915"
                           z3="8.12794"
                           zFract="0.94619299"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36784"
                           xFract="0.62488313"
                           y3="8.04864"
                           yFract="0.93696149"
                           z3="5.67393"
                           zFract="0.6605158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49671"
                           xFract="0.87271"
                           y3="7.50681"
                           yFract="0.87388576"
                           z3="7.31229"
                           zFract="0.85124122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.62919"
                           xFract="0.42248271"
                           y3="3.11497"
                           yFract="0.36262113"
                           z3="3.36734"
                           zFract="0.39200013"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61827"
                           xFract="0.07197429"
                           y3="3.2845"
                           yFract="0.38235652"
                           z3="0.89141"
                           zFract="0.10377118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08771"
                           xFract="0.35944773"
                           y3="0.96538"
                           yFract="0.1123822"
                           z3="1.01254"
                           zFract="0.11787221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26643"
                           xFract="0.61307775"
                           y3="1.0494"
                           yFract="0.12216317"
                           z3="7.62641"
                           zFract="0.88780868"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.88811"
                           xFract="0.91827381"
                           y3="1.59282"
                           yFract="0.185424"
                           z3="5.19402"
                           zFract="0.60464833"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81554"
                           xFract="0.79341336"
                           y3="6.77358"
                           yFract="0.7885287"
                           z3="2.08925"
                           zFract="0.2432146"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15237"
                           xFract="0.48338735"
                           y3="4.0170"
                           yFract="0.46762861"
                           z3="0.12959"
                           zFract="0.01508588"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.3242"
                           xFract="0.5033905"
                           y3="8.37939"
                           yFract="0.97546489"
                           z3="4.11944"
                           zFract="0.47955389"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48473"
                           xFract="0.98772777"
                           y3="4.07322"
                           yFract="0.47417331"
                           z3="4.22465"
                           zFract="0.49180164"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.17573"
                           xFract="0.48610675"
                           y3="8.42833"
                           yFract="0.98116211"
                           z3="0.05033"
                           zFract="0.00585904"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19401"
                           xFract="0.72105956"
                           y3="2.03523"
                           yFract="0.23692601"
                           z3="2.17174"
                           zFract="0.25281746"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08327"
                           xFract="0.70816805"
                           y3="6.48967"
                           yFract="0.75547805"
                           z3="6.5538"
                           zFract="0.76294358"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.25226"
                           xFract="0.26219099"
                           y3="6.44864"
                           yFract="0.75070165"
                           z3="6.31477"
                           zFract="0.73511752"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.2232"
                           xFract="0.95728244"
                           y3="4.32144"
                           yFract="0.5030692"
                           z3="8.15095"
                           zFract="0.94887164"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.08498"
                           xFract="0.24271752"
                           y3="6.29895"
                           yFract="0.73327588"
                           z3="2.19848"
                           zFract="0.25593033"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.57557"
                           xFract="0.06700348"
                           y3="0.29654"
                           yFract="0.03452093"
                           z3="4.45529"
                           zFract="0.518651"/>
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                           id="a44"
                           x3="2.29752"
                           xFract="0.26745981"
                           y3="1.88744"
                           yFract="0.21972142"
                           z3="6.59007"
                           zFract="0.76716586"/>
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                           x3="8.51115"
                           xFract="0.99080339"
                           y3="8.4813"
                           yFract="0.98732848"
                           z3="0.11213"
                           zFract="0.01305332"/>
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                           x3="2.29522"
                           xFract="0.26719207"
                           y3="2.57963"
                           yFract="0.30030092"
                           z3="1.81536"
                           zFract="0.21133041"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.20508"
                           xFract="0.72234825"
                           y3="1.97001"
                           yFract="0.22933359"
                           z3="6.28451"
                           zFract="0.73159489"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.5164"
                           xFract="0.52576496"
                           y3="4.67737"
                           yFract="0.54450386"
                           z3="4.31578"
                           zFract="0.5024103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.53001"
                           xFract="0.17811213"
                           y3="1.66541"
                           yFract="0.19387437"
                           z3="3.25907"
                           zFract="0.37939616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32242"
                           xFract="0.61959568"
                           y3="5.69007"
                           yFract="0.6623947"
                           z3="2.86685"
                           zFract="0.33373689"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.5097"
                           xFract="0.87422219"
                           y3="5.51252"
                           yFract="0.64172568"
                           z3="0.89417"
                           zFract="0.10409247"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39389"
                           xFract="0.86074047"
                           y3="3.21186"
                           yFract="0.37390033"
                           z3="2.9311"
                           zFract="0.34121638"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.71649"
                           xFract="0.66547031"
                           y3="3.05413"
                           yFract="0.3555386"
                           z3="0.71746"
                           zFract="0.08352124"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.68059"
                           xFract="0.89411591"
                           y3="1.15475"
                           yFract="0.13442722"
                           z3="1.4182"
                           zFract="0.16509606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67764"
                           xFract="0.66094769"
                           y3="0.84457"
                           yFract="0.09831842"
                           z3="3.49661"
                           zFract="0.40704876"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2070"
                           xFract="0.60615936"
                           y3="7.44477"
                           yFract="0.86666354"
                           z3="1.17722"
                           zFract="0.137043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.84637"
                           xFract="0.91341475"
                           y3="7.42068"
                           yFract="0.86385916"
                           z3="3.58561"
                           zFract="0.41740946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.18201"
                           xFract="0.37042542"
                           y3="7.20933"
                           yFract="0.8392554"
                           z3="7.72516"
                           zFract="0.89930441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.96566"
                           xFract="0.1124148"
                           y3="6.96483"
                           yFract="0.81079257"
                           z3="5.11068"
                           zFract="0.59494652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90778"
                           xFract="0.33850165"
                           y3="5.38734"
                           yFract="0.62715317"
                           z3="4.94118"
                           zFract="0.57521462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.9594"
                           xFract="0.11168606"
                           y3="5.39985"
                           yFract="0.62860949"
                           z3="7.2552"
                           zFract="0.84459524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51527"
                           xFract="0.87487061"
                           y3="3.17683"
                           yFract="0.3698224"
                           z3="6.7754"
                           zFract="0.78874057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99073"
                           xFract="0.58098285"
                           y3="3.25554"
                           yFract="0.37898522"
                           z3="5.50142"
                           zFract="0.6404335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09125"
                           xFract="0.35985983"
                           y3="7.36922"
                           yFract="0.85786858"
                           z3="3.29241"
                           zFract="0.38327735"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.04353"
                           xFract="0.12147983"
                           y3="7.32156"
                           yFract="0.85232036"
                           z3="1.07833"
                           zFract="0.12553098"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20063"
                           xFract="0.37259302"
                           y3="5.01055"
                           yFract="0.58329015"
                           z3="1.51449"
                           zFract="0.17630541"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.87302"
                           xFract="0.10163035"
                           y3="5.37953"
                           yFract="0.62624399"
                           z3="3.26842"
                           zFract="0.38048461"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3796"
                           xFract="0.62625214"
                           y3="5.27349"
                           yFract="0.61389962"
                           z3="8.06244"
                           zFract="0.93856798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67301"
                           xFract="0.8932335"
                           y3="5.5054"
                           yFract="0.64089682"
                           z3="5.64052"
                           zFract="0.65662646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.91345"
                           xFract="0.3391617"
                           y3="3.61203"
                           yFract="0.42048508"
                           z3="7.33457"
                           zFract="0.85383489"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1740"
                           xFract="0.13666816"
                           y3="3.01984"
                           yFract="0.35154682"
                           z3="5.46735"
                           zFract="0.63646733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.16224"
                           xFract="0.36812394"
                           y3="1.03516"
                           yFract="0.12050546"
                           z3="5.05132"
                           zFract="0.58803628"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19018"
                           xFract="0.13855171"
                           y3="0.98736"
                           yFract="0.11494095"
                           z3="8.13721"
                           zFract="0.94727214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37252"
                           xFract="0.62542794"
                           y3="8.0538"
                           yFract="0.93756218"
                           z3="5.68601"
                           zFract="0.66192206"/>
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                           xFract="0.87248998"
                           y3="7.50633"
                           yFract="0.87382988"
                           z3="7.30936"
                           zFract="0.85090013"/>
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                           id="a28"
                           x3="3.63553"
                           xFract="0.42322077"
                           y3="3.11272"
                           yFract="0.3623592"
                           z3="3.36817"
                           zFract="0.39209675"/>
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                           id="a29"
                           x3="0.61245"
                           xFract="0.07129677"
                           y3="3.28321"
                           yFract="0.38220635"
                           z3="0.88971"
                           zFract="0.10357328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08229"
                           xFract="0.35881677"
                           y3="0.96775"
                           yFract="0.1126581"
                           z3="1.01431"
                           zFract="0.11807826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26935"
                           xFract="0.61341767"
                           y3="1.05344"
                           yFract="0.12263348"
                           z3="7.62348"
                           zFract="0.88746759"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.89462"
                           xFract="0.91903165"
                           y3="1.59924"
                           yFract="0.18617136"
                           z3="5.18929"
                           zFract="0.6040977"/>
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                           id="a33"
                           x3="6.81925"
                           xFract="0.79384525"
                           y3="6.77707"
                           yFract="0.78893498"
                           z3="2.09337"
                           zFract="0.24369422"/>
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                           id="a34"
                           x3="4.15314"
                           xFract="0.48347699"
                           y3="4.01029"
                           yFract="0.46684748"
                           z3="0.13374"
                           zFract="0.01556899"/>
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                           xFract="0.50361284"
                           y3="8.37411"
                           yFract="0.97485023"
                           z3="4.1150"
                           zFract="0.47903702"/>
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                           id="a36"
                           x3="8.48466"
                           xFract="0.98771962"
                           y3="4.07083"
                           yFract="0.47389509"
                           z3="4.22457"
                           zFract="0.49179233"/>
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                           xFract="0.4852907"
                           y3="8.42207"
                           yFract="0.98043337"
                           z3="0.06893"
                           zFract="0.00802431"/>
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                           x3="6.19432"
                           xFract="0.72109565"
                           y3="2.03813"
                           yFract="0.2372636"
                           z3="2.1713"
                           zFract="0.25276624"/>
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                           xFract="0.70834733"
                           y3="6.49046"
                           yFract="0.75557002"
                           z3="6.56079"
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                           xFract="0.26271252"
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                           yFract="0.75022669"
                           z3="6.30202"
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                           yFract="0.50397372"
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                           x3="0.5854"
                           xFract="0.06814782"
                           y3="0.29814"
                           yFract="0.03470719"
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                           zFract="0.51900023"/>
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                           xFract="0.26707449"
                           y3="1.8916"
                           yFract="0.22020569"
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                           y3="8.47846"
                           yFract="0.98699787"
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                           xFract="0.2666717"
                           y3="2.59062"
                           yFract="0.30158029"
                           z3="1.80846"
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                           xFract="0.72171264"
                           y3="1.96891"
                           yFract="0.22920554"
                           z3="6.27629"
                           zFract="0.73063798"/>
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                           x3="4.52776"
                           xFract="0.5270874"
                           y3="4.6818"
                           yFract="0.54501957"
                           z3="4.30331"
                           zFract="0.50095864"/>
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                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.53838"
                           xFract="0.17908651"
                           y3="1.67563"
                           yFract="0.19506411"
                           z3="3.25964"
                           zFract="0.37946251"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32379"
                           xFract="0.61975517"
                           y3="5.69712"
                           yFract="0.66321541"
                           z3="2.85975"
                           zFract="0.33291036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.50796"
                           xFract="0.87401963"
                           y3="5.51604"
                           yFract="0.64213545"
                           z3="0.89068"
                           zFract="0.1036862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39623"
                           xFract="0.86101288"
                           y3="3.21639"
                           yFract="0.37442768"
                           z3="2.93019"
                           zFract="0.34111045"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72035"
                           xFract="0.66591967"
                           y3="3.05306"
                           yFract="0.35541404"
                           z3="0.70722"
                           zFract="0.08232918"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.68749"
                           xFract="0.89491915"
                           y3="1.15192"
                           yFract="0.13409777"
                           z3="1.42113"
                           zFract="0.16543715"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68439"
                           xFract="0.66173348"
                           y3="0.83955"
                           yFract="0.09773403"
                           z3="3.50268"
                           zFract="0.40775538"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20817"
                           xFract="0.60629556"
                           y3="7.44048"
                           yFract="0.86616413"
                           z3="1.18233"
                           zFract="0.13763787"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.85346"
                           xFract="0.91424012"
                           y3="7.42105"
                           yFract="0.86390223"
                           z3="3.59267"
                           zFract="0.41823133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.18008"
                           xFract="0.37020074"
                           y3="7.2018"
                           yFract="0.83837881"
                           z3="7.72822"
                           zFract="0.89966063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.96054"
                           xFract="0.11181877"
                           y3="6.95844"
                           yFract="0.81004869"
                           z3="5.10277"
                           zFract="0.5940257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8998"
                           xFract="0.33757267"
                           y3="5.38804"
                           yFract="0.62723466"
                           z3="4.93451"
                           zFract="0.57443815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.95388"
                           xFract="0.11104346"
                           y3="5.39701"
                           yFract="0.62827888"
                           z3="7.25205"
                           zFract="0.84422854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51287"
                           xFract="0.87459122"
                           y3="3.17615"
                           yFract="0.36974324"
                           z3="6.76175"
                           zFract="0.78715154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.98564"
                           xFract="0.58039031"
                           y3="3.2542"
                           yFract="0.37882923"
                           z3="5.50576"
                           zFract="0.64093873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08785"
                           xFract="0.35946403"
                           y3="7.36472"
                           yFract="0.85734472"
                           z3="3.29228"
                           zFract="0.38326221"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.03845"
                           xFract="0.12088846"
                           y3="7.32159"
                           yFract="0.85232386"
                           z3="1.07439"
                           zFract="0.12507232"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20106"
                           xFract="0.37264307"
                           y3="5.00258"
                           yFract="0.58236234"
                           z3="1.52227"
                           zFract="0.1772111"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.86524"
                           xFract="0.10072466"
                           y3="5.37539"
                           yFract="0.62576205"
                           z3="3.27258"
                           zFract="0.38096889"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38147"
                           xFract="0.62646983"
                           y3="5.27582"
                           yFract="0.61417086"
                           z3="8.06972"
                           zFract="0.93941546"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67414"
                           xFract="0.89336505"
                           y3="5.50814"
                           yFract="0.64121579"
                           z3="5.64377"
                           zFract="0.6570048"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.90554"
                           xFract="0.33824088"
                           y3="3.61624"
                           yFract="0.42097517"
                           z3="7.32849"
                           zFract="0.8531271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.17606"
                           xFract="0.13690797"
                           y3="3.01689"
                           yFract="0.3512034"
                           z3="5.46814"
                           zFract="0.6365593"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.15672"
                           xFract="0.36748135"
                           y3="1.03944"
                           yFract="0.1210037"
                           z3="5.05057"
                           zFract="0.58794897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19396"
                           xFract="0.13899175"
                           y3="0.98706"
                           yFract="0.11490602"
                           z3="8.14633"
                           zFract="0.94833382"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37731"
                           xFract="0.62598556"
                           y3="8.05892"
                           yFract="0.93815821"
                           z3="5.69832"
                           zFract="0.6633551"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49287"
                           xFract="0.87226297"
                           y3="7.50586"
                           yFract="0.87377517"
                           z3="7.30647"
                           zFract="0.8505637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.64193"
                           xFract="0.42396581"
                           y3="3.11048"
                           yFract="0.36209844"
                           z3="3.36898"
                           zFract="0.39219104"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.6066"
                           xFract="0.07061576"
                           y3="3.28187"
                           yFract="0.38205036"
                           z3="0.88798"
                           zFract="0.10337188"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07672"
                           xFract="0.35816836"
                           y3="0.97037"
                           yFract="0.1129631"
                           z3="1.01623"
                           zFract="0.11830177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27231"
                           xFract="0.61376225"
                           y3="1.0575"
                           yFract="0.12310611"
                           z3="7.6205"
                           zFract="0.88712069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.90118"
                           xFract="0.91979532"
                           y3="1.60544"
                           yFract="0.18689312"
                           z3="5.18433"
                           zFract="0.60352029"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82231"
                           xFract="0.79420147"
                           y3="6.78041"
                           yFract="0.78932379"
                           z3="2.09775"
                           zFract="0.24420411"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15402"
                           xFract="0.48357943"
                           y3="4.00373"
                           yFract="0.46608381"
                           z3="0.13812"
                           zFract="0.01607888"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.3280"
                           xFract="0.50383286"
                           y3="8.36914"
                           yFract="0.97427166"
                           z3="4.11126"
                           zFract="0.47860164"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48465"
                           xFract="0.98771846"
                           y3="4.06877"
                           yFract="0.47365528"
                           z3="4.22483"
                           zFract="0.4918226"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.16177"
                           xFract="0.48448163"
                           y3="8.41623"
                           yFract="0.97975352"
                           z3="0.08775"
                           zFract="0.01021519"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19494"
                           xFract="0.72116783"
                           y3="2.04093"
                           yFract="0.23758956"
                           z3="2.17094"
                           zFract="0.25272433"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0869"
                           xFract="0.70859063"
                           y3="6.49094"
                           yFract="0.7556259"
                           z3="6.56815"
                           zFract="0.7646141"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2613"
                           xFract="0.26324336"
                           y3="6.44025"
                           yFract="0.74972495"
                           z3="6.29009"
                           zFract="0.73224447"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.22806"
                           xFract="0.9578482"
                           y3="4.33724"
                           yFract="0.50490851"
                           z3="8.14403"
                           zFract="0.94806607"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.08984"
                           xFract="0.24328329"
                           y3="6.26773"
                           yFract="0.72964149"
                           z3="2.20223"
                           zFract="0.25636688"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.59507"
                           xFract="0.06927353"
                           y3="0.29976"
                           yFract="0.03489578"
                           z3="4.46098"
                           zFract="0.51931338"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2905"
                           xFract="0.2666426"
                           y3="1.8961"
                           yFract="0.22072955"
                           z3="6.60335"
                           zFract="0.76871181"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.51502"
                           xFract="0.99125391"
                           y3="8.47508"
                           yFract="0.98660439"
                           z3="0.11487"
                           zFract="0.01337229"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.28626"
                           xFract="0.26614901"
                           y3="2.6016"
                           yFract="0.3028585"
                           z3="1.80162"
                           zFract="0.20973091"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.19393"
                           xFract="0.72105025"
                           y3="1.96782"
                           yFract="0.22907865"
                           z3="6.26759"
                           zFract="0.72962519"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.53925"
                           xFract="0.52842498"
                           y3="4.68574"
                           yFract="0.54547823"
                           z3="4.29023"
                           zFract="0.49943597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.54678"
                           xFract="0.18006437"
                           y3="1.68589"
                           yFract="0.1962585"
                           z3="3.26021"
                           zFract="0.37952887"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32529"
                           xFract="0.61992978"
                           y3="5.70425"
                           yFract="0.66404543"
                           z3="2.85258"
                           zFract="0.33207568"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.50621"
                           xFract="0.87381591"
                           y3="5.51959"
                           yFract="0.64254871"
                           z3="0.8871"
                           zFract="0.10326944"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.3987"
                           xFract="0.86130042"
                           y3="3.22107"
                           yFract="0.37497249"
                           z3="2.92939"
                           zFract="0.34101732"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72418"
                           xFract="0.66636553"
                           y3="3.05202"
                           yFract="0.35529297"
                           z3="0.69675"
                           zFract="0.08111034"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.69455"
                           xFract="0.89574102"
                           y3="1.14891"
                           yFract="0.13374737"
                           z3="1.42399"
                           zFract="0.16577009"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69128"
                           xFract="0.66253556"
                           y3="0.83448"
                           yFract="0.09714382"
                           z3="3.50879"
                           zFract="0.40846666"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.20956"
                           xFract="0.60645738"
                           y3="7.43604"
                           yFract="0.86564725"
                           z3="1.18762"
                           zFract="0.13825369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.86066"
                           xFract="0.91507829"
                           y3="7.4216"
                           yFract="0.86396626"
                           z3="3.59983"
                           zFract="0.41906485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.17806"
                           xFract="0.36996559"
                           y3="7.1941"
                           yFract="0.83748244"
                           z3="7.73123"
                           zFract="0.90001103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.95527"
                           xFract="0.11120527"
                           y3="6.95218"
                           yFract="0.80931995"
                           z3="5.0947"
                           zFract="0.59308625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.89183"
                           xFract="0.33664487"
                           y3="5.3886"
                           yFract="0.62729985"
                           z3="4.92771"
                           zFract="0.57364654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.94831"
                           xFract="0.11039504"
                           y3="5.3941"
                           yFract="0.62794012"
                           z3="7.24886"
                           zFract="0.84385718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.51039"
                           xFract="0.87430252"
                           y3="3.17562"
                           yFract="0.36968154"
                           z3="6.74813"
                           zFract="0.785566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.98054"
                           xFract="0.57979661"
                           y3="3.25286"
                           yFract="0.37867324"
                           z3="5.51014"
                           zFract="0.64144862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08437"
                           xFract="0.35905891"
                           y3="7.36011"
                           yFract="0.85680806"
                           z3="3.29206"
                           zFract="0.3832366"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.03327"
                           xFract="0.12028544"
                           y3="7.32162"
                           yFract="0.85232735"
                           z3="1.07036"
                           zFract="0.12460318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20161"
                           xFract="0.3727071"
                           y3="4.99434"
                           yFract="0.5814031"
                           z3="1.5300"
                           zFract="0.17811097"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.85725"
                           xFract="0.09979453"
                           y3="5.37102"
                           yFract="0.62525332"
                           z3="3.27683"
                           zFract="0.38146364"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38336"
                           xFract="0.62668985"
                           y3="5.27833"
                           yFract="0.61446306"
                           z3="8.07697"
                           zFract="0.94025945"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67515"
                           xFract="0.89348262"
                           y3="5.51091"
                           yFract="0.64153825"
                           z3="5.64697"
                           zFract="0.65737732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.89751"
                           xFract="0.33730609"
                           y3="3.62043"
                           yFract="0.42146294"
                           z3="7.32229"
                           zFract="0.85240534"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.17821"
                           xFract="0.13715825"
                           y3="3.01397"
                           yFract="0.35086348"
                           z3="5.46892"
                           zFract="0.6366501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.15113"
                           xFract="0.3668306"
                           y3="1.04382"
                           yFract="0.12151359"
                           z3="5.04991"
                           zFract="0.58787214"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19797"
                           xFract="0.13945856"
                           y3="0.98697"
                           yFract="0.11489555"
                           z3="8.1553"
                           zFract="0.94937804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3822"
                           xFract="0.62655481"
                           y3="8.06401"
                           yFract="0.93875075"
                           z3="5.71085"
                           zFract="0.66481375"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49087"
                           xFract="0.87203015"
                           y3="7.50542"
                           yFract="0.87372395"
                           z3="7.30365"
                           zFract="0.85023542"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.64839"
                           xFract="0.42471783"
                           y3="3.10828"
                           yFract="0.36184233"
                           z3="3.36977"
                           zFract="0.39228301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60072"
                           xFract="0.06993126"
                           y3="3.28049"
                           yFract="0.38188971"
                           z3="0.88622"
                           zFract="0.103167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07102"
                           xFract="0.35750481"
                           y3="0.97324"
                           yFract="0.1132972"
                           z3="1.01834"
                           zFract="0.1185474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27529"
                           xFract="0.61410916"
                           y3="1.06158"
                           yFract="0.12358107"
                           z3="7.61751"
                           zFract="0.88677261"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.90779"
                           xFract="0.9205648"
                           y3="1.61142"
                           yFract="0.18758927"
                           z3="5.17914"
                           zFract="0.60291611"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82472"
                           xFract="0.79448203"
                           y3="6.78361"
                           yFract="0.78969631"
                           z3="2.10239"
                           zFract="0.24474426"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15497"
                           xFract="0.48369003"
                           y3="3.99736"
                           yFract="0.46534227"
                           z3="0.14268"
                           zFract="0.01660972"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.32985"
                           xFract="0.50404823"
                           y3="8.36448"
                           yFract="0.97372918"
                           z3="4.10831"
                           zFract="0.47825822"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48469"
                           xFract="0.98772312"
                           y3="4.06703"
                           yFract="0.47345272"
                           z3="4.22545"
                           zFract="0.49189477"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.1549"
                           xFract="0.48368188"
                           y3="8.41083"
                           yFract="0.9791249"
                           z3="0.10667"
                           zFract="0.01241771"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19588"
                           xFract="0.72127725"
                           y3="2.0436"
                           yFract="0.23790038"
                           z3="2.17066"
                           zFract="0.25269174"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08949"
                           xFract="0.70889214"
                           y3="6.49109"
                           yFract="0.75564336"
                           z3="6.57587"
                           zFract="0.7655128"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2659"
                           xFract="0.26377885"
                           y3="6.43576"
                           yFract="0.74920226"
                           z3="6.27912"
                           zFract="0.73096742"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.23112"
                           xFract="0.95820442"
                           y3="4.34545"
                           yFract="0.50586426"
                           z3="8.14085"
                           zFract="0.94769588"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.09167"
                           xFract="0.24349632"
                           y3="6.25208"
                           yFract="0.72781963"
                           z3="2.20402"
                           zFract="0.25657526"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.60458"
                           xFract="0.07038061"
                           y3="0.30142"
                           yFract="0.03508903"
                           z3="4.46337"
                           zFract="0.51959161"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.28641"
                           xFract="0.26616647"
                           y3="1.90088"
                           yFract="0.221286"
                           z3="6.61022"
                           zFract="0.76951157"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.51564"
                           xFract="0.99132608"
                           y3="8.47119"
                           yFract="0.98615155"
                           z3="0.11673"
                           zFract="0.01358882"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.28175"
                           xFract="0.26562399"
                           y3="2.61255"
                           yFract="0.30413321"
                           z3="1.79484"
                           zFract="0.20894163"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.18804"
                           xFract="0.72036458"
                           y3="1.96672"
                           yFract="0.22895059"
                           z3="6.25841"
                           zFract="0.72855652"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.55078"
                           xFract="0.52976722"
                           y3="4.68917"
                           yFract="0.54587753"
                           z3="4.27664"
                           zFract="0.49785392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.55521"
                           xFract="0.18104573"
                           y3="1.69617"
                           yFract="0.19745522"
                           z3="3.26079"
                           zFract="0.37959639"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32693"
                           xFract="0.6201207"
                           y3="5.71146"
                           yFract="0.66488476"
                           z3="2.84536"
                           zFract="0.33123518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.50443"
                           xFract="0.8736087"
                           y3="5.52317"
                           yFract="0.64296547"
                           z3="0.88345"
                           zFract="0.10284453"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40129"
                           xFract="0.86160192"
                           y3="3.22589"
                           yFract="0.37553359"
                           z3="2.92869"
                           zFract="0.34093583"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.72799"
                           xFract="0.66680906"
                           y3="3.05101"
                           yFract="0.35517539"
                           z3="0.68606"
                           zFract="0.07986589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.70176"
                           xFract="0.89658036"
                           y3="1.14573"
                           yFract="0.13337718"
                           z3="1.42676"
                           zFract="0.16609255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69833"
                           xFract="0.66335627"
                           y3="0.82939"
                           yFract="0.09655128"
                           z3="3.51494"
                           zFract="0.4091826"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2112"
                           xFract="0.60664829"
                           y3="7.43146"
                           yFract="0.86511409"
                           z3="1.19309"
                           zFract="0.13889047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.86796"
                           xFract="0.9159281"
                           y3="7.42234"
                           yFract="0.8640524"
                           z3="3.60706"
                           zFract="0.41990651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.17596"
                           xFract="0.36972112"
                           y3="7.18623"
                           yFract="0.83656627"
                           z3="7.73418"
                           zFract="0.90035445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.94985"
                           xFract="0.11057432"
                           y3="6.94606"
                           yFract="0.80860751"
                           z3="5.08649"
                           zFract="0.5921305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.88389"
                           xFract="0.33572055"
                           y3="5.38901"
                           yFract="0.62734758"
                           z3="4.92077"
                           zFract="0.57283864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.94271"
                           xFract="0.10974313"
                           y3="5.39114"
                           yFract="0.62759554"
                           z3="7.24563"
                           zFract="0.84348117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.50781"
                           xFract="0.87400217"
                           y3="3.17527"
                           yFract="0.3696408"
                           z3="6.73456"
                           zFract="0.78398629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9754"
                           xFract="0.57919825"
                           y3="3.25154"
                           yFract="0.37851957"
                           z3="5.51453"
                           zFract="0.64195967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08083"
                           xFract="0.35864681"
                           y3="7.3554"
                           yFract="0.85625976"
                           z3="3.29176"
                           zFract="0.38320168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.02802"
                           xFract="0.11967427"
                           y3="7.32165"
                           yFract="0.85233084"
                           z3="1.06626"
                           zFract="0.12412588"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20232"
                           xFract="0.37278975"
                           y3="4.98581"
                           yFract="0.5804101"
                           z3="1.53765"
                           zFract="0.17900153"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.84907"
                           xFract="0.09884228"
                           y3="5.36643"
                           yFract="0.62471899"
                           z3="3.28115"
                           zFract="0.38196654"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38526"
                           xFract="0.62691104"
                           y3="5.28101"
                           yFract="0.61477504"
                           z3="8.0842"
                           zFract="0.94110112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67603"
                           xFract="0.89358507"
                           y3="5.5137"
                           yFract="0.64186304"
                           z3="5.65009"
                           zFract="0.65774053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.88938"
                           xFract="0.33635966"
                           y3="3.62459"
                           yFract="0.42194722"
                           z3="7.31599"
                           zFract="0.85167195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.18047"
                           xFract="0.13742134"
                           y3="3.01109"
                           yFract="0.35052821"
                           z3="5.46968"
                           zFract="0.63673857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.14547"
                           xFract="0.36617171"
                           y3="1.04829"
                           yFract="0.12203395"
                           z3="5.04935"
                           zFract="0.58780695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2022"
                           xFract="0.13995099"
                           y3="0.98709"
                           yFract="0.11490951"
                           z3="8.16411"
                           zFract="0.95040363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38718"
                           xFract="0.62713455"
                           y3="8.06904"
                           yFract="0.9393363"
                           z3="5.72359"
                           zFract="0.66629684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48885"
                           xFract="0.87179499"
                           y3="7.5050"
                           yFract="0.87367505"
                           z3="7.30089"
                           zFract="0.84991412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.65491"
                           xFract="0.42547684"
                           y3="3.10611"
                           yFract="0.36158972"
                           z3="3.37054"
                           zFract="0.39237265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59483"
                           xFract="0.06924559"
                           y3="3.27906"
                           yFract="0.38172324"
                           z3="0.88443"
                           zFract="0.10295862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06519"
                           xFract="0.35682612"
                           y3="0.97637"
                           yFract="0.11366157"
                           z3="1.02062"
                           zFract="0.11881282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27829"
                           xFract="0.6144584"
                           y3="1.06567"
                           yFract="0.1240572"
                           z3="7.6145"
                           zFract="0.88642221"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.91445"
                           xFract="0.92134011"
                           y3="1.61714"
                           yFract="0.18825515"
                           z3="5.17371"
                           zFract="0.60228399"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82651"
                           xFract="0.79469041"
                           y3="6.78665"
                           yFract="0.79005021"
                           z3="2.10725"
                           zFract="0.24531003"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15597"
                           xFract="0.48380644"
                           y3="3.99119"
                           yFract="0.464624"
                           z3="0.14736"
                           zFract="0.01715453"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33166"
                           xFract="0.50425893"
                           y3="8.36016"
                           yFract="0.97322628"
                           z3="4.1062"
                           zFract="0.47801259"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48476"
                           xFract="0.98773127"
                           y3="4.06559"
                           yFract="0.47328508"
                           z3="4.22648"
                           zFract="0.49201468"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.14812"
                           xFract="0.4828926"
                           y3="8.4059"
                           yFract="0.97855098"
                           z3="0.12556"
                           zFract="0.01461674"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19715"
                           xFract="0.7214251"
                           y3="2.04614"
                           yFract="0.23819607"
                           z3="2.17048"
                           zFract="0.25267078"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09255"
                           xFract="0.70924836"
                           y3="6.49087"
                           yFract="0.75561775"
                           z3="6.5839"
                           zFract="0.76644759"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2705"
                           xFract="0.26431435"
                           y3="6.43116"
                           yFract="0.74866676"
                           z3="6.26924"
                           zFract="0.72981727"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.23453"
                           xFract="0.95860139"
                           y3="4.35377"
                           yFract="0.50683281"
                           z3="8.13785"
                           zFract="0.94734664"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.09294"
                           xFract="0.24364417"
                           y3="6.23658"
                           yFract="0.72601524"
                           z3="2.20572"
                           zFract="0.25677316"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.61391"
                           xFract="0.07146674"
                           y3="0.30313"
                           yFract="0.03528809"
                           z3="4.46544"
                           zFract="0.51983258"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.28195"
                           xFract="0.26564727"
                           y3="1.90593"
                           yFract="0.22187388"
                           z3="6.61721"
                           zFract="0.77032529"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.51533"
                           xFract="0.99128999"
                           y3="8.46681"
                           yFract="0.98564166"
                           z3="0.11884"
                           zFract="0.01383445"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.27724"
                           xFract="0.26509897"
                           y3="2.62343"
                           yFract="0.30539978"
                           z3="1.78814"
                           zFract="0.20816167"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.18199"
                           xFract="0.71966029"
                           y3="1.96561"
                           yFract="0.22882138"
                           z3="6.24875"
                           zFract="0.72743198"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.56226"
                           xFract="0.53110363"
                           y3="4.69206"
                           yFract="0.54621396"
                           z3="4.26262"
                           zFract="0.49622182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.56365"
                           xFract="0.18202825"
                           y3="1.70647"
                           yFract="0.19865427"
                           z3="3.26138"
                           zFract="0.37966507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3287"
                           xFract="0.62032675"
                           y3="5.71874"
                           yFract="0.66573224"
                           z3="2.83809"
                           zFract="0.33038887"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.50263"
                           xFract="0.87339916"
                           y3="5.52678"
                           yFract="0.64338572"
                           z3="0.87972"
                           zFract="0.10241032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4040"
                           xFract="0.8619174"
                           y3="3.23084"
                           yFract="0.37610983"
                           z3="2.92809"
                           zFract="0.34086598"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73178"
                           xFract="0.66725026"
                           y3="3.05001"
                           yFract="0.35505898"
                           z3="0.67516"
                           zFract="0.078597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.70911"
                           xFract="0.89743599"
                           y3="1.1424"
                           yFract="0.13298952"
                           z3="1.42946"
                           zFract="0.16640687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70551"
                           xFract="0.66419211"
                           y3="0.82428"
                           yFract="0.09595641"
                           z3="3.52111"
                           zFract="0.40990086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21308"
                           xFract="0.60686715"
                           y3="7.42676"
                           yFract="0.86456695"
                           z3="1.19874"
                           zFract="0.1395482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.87534"
                           xFract="0.91678722"
                           y3="7.42326"
                           yFract="0.8641595"
                           z3="3.61434"
                           zFract="0.42075399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.17376"
                           xFract="0.36946502"
                           y3="7.17821"
                           yFract="0.83563265"
                           z3="7.73708"
                           zFract="0.90069204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.94432"
                           xFract="0.10993056"
                           y3="6.94009"
                           yFract="0.80791253"
                           z3="5.07818"
                           zFract="0.59116312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.87603"
                           xFract="0.33480555"
                           y3="5.38924"
                           yFract="0.62737436"
                           z3="4.91367"
                           zFract="0.57201211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.93711"
                           xFract="0.10909122"
                           y3="5.38815"
                           yFract="0.62724747"
                           z3="7.24234"
                           zFract="0.84309817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.50516"
                           xFract="0.87369368"
                           y3="3.17511"
                           yFract="0.36962217"
                           z3="6.72106"
                           zFract="0.78241472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.97023"
                           xFract="0.5785964"
                           y3="3.25026"
                           yFract="0.37837056"
                           z3="5.51893"
                           zFract="0.64247188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07723"
                           xFract="0.35822773"
                           y3="7.35059"
                           yFract="0.85569982"
                           z3="3.29137"
                           zFract="0.38315628"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.02273"
                           xFract="0.11905845"
                           y3="7.32163"
                           yFract="0.85232851"
                           z3="1.06213"
                           zFract="0.1236451"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20317"
                           xFract="0.3728887"
                           y3="4.9770"
                           yFract="0.57938451"
                           z3="1.54521"
                           zFract="0.1798816"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.84071"
                           xFract="0.09786907"
                           y3="5.36162"
                           yFract="0.62415905"
                           z3="3.28554"
                           zFract="0.38247759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38717"
                           xFract="0.62713338"
                           y3="5.28384"
                           yFract="0.61510449"
                           z3="8.09139"
                           zFract="0.94193812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67677"
                           xFract="0.89367121"
                           y3="5.51653"
                           yFract="0.64219249"
                           z3="5.65315"
                           zFract="0.65809675"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.88116"
                           xFract="0.33540275"
                           y3="3.62874"
                           yFract="0.42243033"
                           z3="7.3096"
                           zFract="0.85092807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.18283"
                           xFract="0.13769608"
                           y3="3.00828"
                           yFract="0.35020109"
                           z3="5.47043"
                           zFract="0.63682588"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.13976"
                           xFract="0.36550699"
                           y3="1.05285"
                           yFract="0.12256479"
                           z3="5.0489"
                           zFract="0.58775456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20665"
                           xFract="0.14046902"
                           y3="0.9874"
                           yFract="0.1149456"
                           z3="8.17274"
                           zFract="0.95140827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.39223"
                           xFract="0.62772243"
                           y3="8.07403"
                           yFract="0.9399172"
                           z3="5.73649"
                           zFract="0.66779856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48681"
                           xFract="0.87155751"
                           y3="7.50463"
                           yFract="0.87363198"
                           z3="7.29822"
                           zFract="0.8496033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.66149"
                           xFract="0.42624283"
                           y3="3.10397"
                           yFract="0.36134059"
                           z3="3.37129"
                           zFract="0.39245996"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58891"
                           xFract="0.06855643"
                           y3="3.27761"
                           yFract="0.38155444"
                           z3="0.88261"
                           zFract="0.10274675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05923"
                           xFract="0.3561323"
                           y3="0.97976"
                           yFract="0.11405621"
                           z3="1.02311"
                           zFract="0.11910269"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28128"
                           xFract="0.61480647"
                           y3="1.06974"
                           yFract="0.124531"
                           z3="7.61152"
                           zFract="0.8860753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.92115"
                           xFract="0.92212007"
                           y3="1.62258"
                           yFract="0.18888843"
                           z3="5.16802"
                           zFract="0.60162161"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.8277"
                           xFract="0.79482894"
                           y3="6.78953"
                           yFract="0.79038547"
                           z3="2.11233"
                           zFract="0.2459014"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.1570"
                           xFract="0.48392634"
                           y3="3.98528"
                           yFract="0.46393601"
                           z3="0.1521"
                           zFract="0.01770633"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33341"
                           xFract="0.50446265"
                           y3="8.35619"
                           yFract="0.97276412"
                           z3="4.10499"
                           zFract="0.47787173"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48483"
                           xFract="0.98773941"
                           y3="4.06444"
                           yFract="0.47315121"
                           z3="4.22797"
                           zFract="0.49218813"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.14142"
                           xFract="0.48211264"
                           y3="8.40143"
                           yFract="0.97803062"
                           z3="0.14431"
                           zFract="0.01679947"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19879"
                           xFract="0.72161601"
                           y3="2.04853"
                           yFract="0.23847429"
                           z3="2.17038"
                           zFract="0.25265914"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09604"
                           xFract="0.70965464"
                           y3="6.49026"
                           yFract="0.75554674"
                           z3="6.59221"
                           zFract="0.76741498"/>
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                           xFract="0.26484054"
                           y3="6.42651"
                           yFract="0.74812545"
                           z3="6.26057"
                           zFract="0.72880797"/>
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                           x3="8.2382"
                           xFract="0.95902862"
                           y3="4.3621"
                           yFract="0.50780253"
                           z3="8.13501"
                           zFract="0.94701603"/>
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                           xFract="0.24371401"
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                           z3="2.20733"
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                           zFract="0.5200363"/>
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                           y3="1.91117"
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                           z3="6.62431"
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                           y3="8.46202"
                           yFract="0.98508405"
                           z3="0.12114"
                           zFract="0.0141022"/>
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                           xFract="0.26457279"
                           y3="2.63421"
                           yFract="0.30665471"
                           z3="1.78153"
                           zFract="0.20739218"/>
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                           id="a47"
                           x3="6.17581"
                           xFract="0.71894086"
                           y3="1.96446"
                           yFract="0.2286875"
                           z3="6.23864"
                           zFract="0.72625505"/>
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                           id="a48"
                           x3="4.5736"
                           xFract="0.53242375"
                           y3="4.69439"
                           yFract="0.5464852"
                           z3="4.24825"
                           zFract="0.49454897"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.57209"
                           xFract="0.18301077"
                           y3="1.71677"
                           yFract="0.19985331"
                           z3="3.26196"
                           zFract="0.37973259"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33062"
                           xFract="0.62055026"
                           y3="5.72607"
                           yFract="0.66658555"
                           z3="2.83079"
                           zFract="0.32953905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.50081"
                           xFract="0.87318729"
                           y3="5.53042"
                           yFract="0.64380946"
                           z3="0.87594"
                           zFract="0.10197028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40681"
                           xFract="0.86224452"
                           y3="3.23591"
                           yFract="0.37670005"
                           z3="2.92759"
                           zFract="0.34080777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73556"
                           xFract="0.6676903"
                           y3="3.04903"
                           yFract="0.3549449"
                           z3="0.66409"
                           zFract="0.07730831"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.71657"
                           xFract="0.89830443"
                           y3="1.13892"
                           yFract="0.13258441"
                           z3="1.43209"
                           zFract="0.16671303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71284"
                           xFract="0.66504541"
                           y3="0.81917"
                           yFract="0.09536154"
                           z3="3.52729"
                           zFract="0.41062029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.2152"
                           xFract="0.60711394"
                           y3="7.42194"
                           yFract="0.86400584"
                           z3="1.20455"
                           zFract="0.14022456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.88278"
                           xFract="0.91765333"
                           y3="7.42438"
                           yFract="0.86428989"
                           z3="3.62165"
                           zFract="0.42160496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1715"
                           xFract="0.36920192"
                           y3="7.17005"
                           yFract="0.83468272"
                           z3="7.73993"
                           zFract="0.90102382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.9387"
                           xFract="0.10927632"
                           y3="6.93428"
                           yFract="0.80723617"
                           z3="5.06979"
                           zFract="0.59018642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.86828"
                           xFract="0.33390336"
                           y3="5.38926"
                           yFract="0.62737668"
                           z3="4.90641"
                           zFract="0.57116696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.93153"
                           xFract="0.10844164"
                           y3="5.38514"
                           yFract="0.62689707"
                           z3="7.23899"
                           zFract="0.84270819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.50242"
                           xFract="0.87337471"
                           y3="3.17514"
                           yFract="0.36962566"
                           z3="6.70768"
                           zFract="0.78085712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96503"
                           xFract="0.57799105"
                           y3="3.24903"
                           yFract="0.37822738"
                           z3="5.52333"
                           zFract="0.6429841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07357"
                           xFract="0.35780166"
                           y3="7.34569"
                           yFract="0.85512939"
                           z3="3.2909"
                           zFract="0.38310156"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.01741"
                           xFract="0.11843914"
                           y3="7.32156"
                           yFract="0.85232036"
                           z3="1.05797"
                           zFract="0.12316083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2042"
                           xFract="0.37300861"
                           y3="4.96789"
                           yFract="0.57832399"
                           z3="1.55266"
                           zFract="0.18074888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.8322"
                           xFract="0.0968784"
                           y3="5.35661"
                           yFract="0.62357582"
                           z3="3.28995"
                           zFract="0.38299097"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38907"
                           xFract="0.62735457"
                           y3="5.28683"
                           yFract="0.61545256"
                           z3="8.09854"
                           zFract="0.94277047"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67735"
                           xFract="0.89373873"
                           y3="5.51937"
                           yFract="0.6425231"
                           z3="5.65613"
                           zFract="0.65844366"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.87288"
                           xFract="0.33443885"
                           y3="3.63288"
                           yFract="0.42291228"
                           z3="7.30314"
                           zFract="0.85017605"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.1853"
                           xFract="0.13798362"
                           y3="3.00553"
                           yFract="0.34988096"
                           z3="5.47116"
                           zFract="0.63691086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1340"
                           xFract="0.36483646"
                           y3="1.05747"
                           yFract="0.12310262"
                           z3="5.04854"
                           zFract="0.58771265"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21128"
                           xFract="0.14100801"
                           y3="0.98793"
                           yFract="0.1150073"
                           z3="8.18118"
                           zFract="0.95239079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.39735"
                           xFract="0.62831846"
                           y3="8.07897"
                           yFract="0.94049228"
                           z3="5.74955"
                           zFract="0.66931891"/>
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                           id="a27"
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                           xFract="0.87131887"
                           y3="7.5043"
                           yFract="0.87359357"
                           z3="7.29564"
                           zFract="0.84930295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.66812"
                           xFract="0.42701465"
                           y3="3.10187"
                           yFract="0.36109613"
                           z3="3.37203"
                           zFract="0.3925461"/>
                     <atom elementType="Cu"
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                           x3="0.58298"
                           xFract="0.0678661"
                           y3="3.27612"
                           yFract="0.38138099"
                           z3="0.88075"
                           zFract="0.10253022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05316"
                           xFract="0.35542568"
                           y3="0.98343"
                           yFract="0.11448345"
                           z3="1.02579"
                           zFract="0.11941467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28426"
                           xFract="0.61515338"
                           y3="1.07378"
                           yFract="0.12500131"
                           z3="7.60856"
                           zFract="0.88573072"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.92787"
                           xFract="0.92290237"
                           y3="1.62773"
                           yFract="0.18948795"
                           z3="5.16209"
                           zFract="0.60093128"/>
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                           id="a33"
                           x3="6.82832"
                           xFract="0.79490111"
                           y3="6.79225"
                           yFract="0.79070212"
                           z3="2.11761"
                           zFract="0.24651606"/>
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                           id="a34"
                           x3="4.15805"
                           xFract="0.48404858"
                           y3="3.97964"
                           yFract="0.46327944"
                           z3="0.15685"
                           zFract="0.01825928"/>
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                           xFract="0.5046559"
                           y3="8.35259"
                           yFract="0.97234504"
                           z3="4.10473"
                           zFract="0.47784147"/>
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                           id="a36"
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                           xFract="0.9877464"
                           y3="4.06356"
                           yFract="0.47304877"
                           z3="4.22994"
                           zFract="0.49241746"/>
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                           id="a37"
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                           xFract="0.48134315"
                           y3="8.39742"
                           yFract="0.97756381"
                           z3="0.16279"
                           zFract="0.01895077"/>
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                           x3="6.2008"
                           xFract="0.72185"
                           y3="2.05074"
                           yFract="0.23873156"
                           z3="2.17036"
                           zFract="0.25265681"/>
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                           id="a39"
                           x3="6.0999"
                           xFract="0.71010399"
                           y3="6.48922"
                           yFract="0.75542567"
                           z3="6.60077"
                           zFract="0.76841147"/>
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                           x3="2.27941"
                           xFract="0.26535159"
                           y3="6.42187"
                           yFract="0.74758529"
                           z3="6.25321"
                           zFract="0.72795118"/>
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                           xFract="0.9594803"
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                           yFract="0.50876409"
                           z3="8.13237"
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                           xFract="0.24369422"
                           y3="6.20656"
                           yFract="0.72252054"
                           z3="2.20884"
                           zFract="0.25713636"/>
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                           x3="0.63201"
                           xFract="0.0735738"
                           y3="0.30674"
                           yFract="0.03570834"
                           z3="4.46862"
                           zFract="0.52020277"/>
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                           xFract="0.26448664"
                           y3="1.91657"
                           yFract="0.22311251"
                           z3="6.6315"
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                           xFract="0.99088488"
                           y3="8.45686"
                           yFract="0.98448336"
                           z3="0.12359"
                           zFract="0.01438741"/>
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                           xFract="0.26404893"
                           y3="2.64487"
                           yFract="0.30789566"
                           z3="1.77502"
                           zFract="0.20663434"/>
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                           xFract="0.71821328"
                           y3="1.96327"
                           yFract="0.22854897"
                           z3="6.2281"
                           zFract="0.72502806"/>
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                           x3="4.5847"
                           xFract="0.53371593"
                           y3="4.69612"
                           yFract="0.54668659"
                           z3="4.23365"
                           zFract="0.49284935"/>
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                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O4O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s28s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.58051"
                           xFract="0.18399096"
                           y3="1.72706"
                           yFract="0.2010512"
                           z3="3.26254"
                           zFract="0.37980011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33267"
                           xFract="0.62078891"
                           y3="5.73342"
                           yFract="0.66744118"
                           z3="2.82348"
                           zFract="0.32868808"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49898"
                           xFract="0.87297425"
                           y3="5.53409"
                           yFract="0.64423669"
                           z3="0.87212"
                           zFract="0.10152558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40972"
                           xFract="0.86258328"
                           y3="3.24108"
                           yFract="0.3773019"
                           z3="2.92717"
                           zFract="0.34075888"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.73932"
                           xFract="0.66812801"
                           y3="3.04806"
                           yFract="0.35483198"
                           z3="0.65285"
                           zFract="0.07599983"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.72413"
                           xFract="0.8991845"
                           y3="1.13529"
                           yFract="0.13216183"
                           z3="1.43464"
                           zFract="0.16700988"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7203"
                           xFract="0.66591385"
                           y3="0.81406"
                           yFract="0.09476668"
                           z3="3.53346"
                           zFract="0.41133856"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.21756"
                           xFract="0.60738868"
                           y3="7.41702"
                           yFract="0.86343309"
                           z3="1.2105"
                           zFract="0.14091721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89025"
                           xFract="0.91852293"
                           y3="7.4257"
                           yFract="0.86444355"
                           z3="3.62897"
                           zFract="0.4224571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.16917"
                           xFract="0.36893068"
                           y3="7.16177"
                           yFract="0.83371883"
                           z3="7.74273"
                           zFract="0.90134977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.93302"
                           xFract="0.1086151"
                           y3="6.92863"
                           yFract="0.80657844"
                           z3="5.06135"
                           zFract="0.5892039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.86068"
                           xFract="0.33301862"
                           y3="5.38905"
                           yFract="0.62735224"
                           z3="4.89896"
                           zFract="0.57029969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.92601"
                           xFract="0.10779905"
                           y3="5.38214"
                           yFract="0.62654783"
                           z3="7.23557"
                           zFract="0.84231006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.4996"
                           xFract="0.87304643"
                           y3="3.17539"
                           yFract="0.36965477"
                           z3="6.69444"
                           zFract="0.77931582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9598"
                           xFract="0.57738222"
                           y3="3.24787"
                           yFract="0.37809234"
                           z3="5.52769"
                           zFract="0.64349165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06987"
                           xFract="0.35737093"
                           y3="7.34071"
                           yFract="0.85454966"
                           z3="3.29034"
                           zFract="0.38303637"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.01211"
                           xFract="0.11782215"
                           y3="7.32139"
                           yFract="0.85230057"
                           z3="1.05383"
                           zFract="0.12267888"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2054"
                           xFract="0.3731483"
                           y3="4.95848"
                           yFract="0.57722855"
                           z3="1.55997"
                           zFract="0.18159985"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.82356"
                           xFract="0.0958726"
                           y3="5.35141"
                           yFract="0.62297048"
                           z3="3.29438"
                           zFract="0.38350668"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39095"
                           xFract="0.62757342"
                           y3="5.28996"
                           yFract="0.61581693"
                           z3="8.10564"
                           zFract="0.943597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67778"
                           xFract="0.89378879"
                           y3="5.52222"
                           yFract="0.64285488"
                           z3="5.65902"
                           zFract="0.65878009"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.86456"
                           xFract="0.3334703"
                           y3="3.63701"
                           yFract="0.42339306"
                           z3="7.29664"
                           zFract="0.84941937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.18786"
                           xFract="0.13828163"
                           y3="3.00287"
                           yFract="0.3495713"
                           z3="5.47186"
                           zFract="0.63699235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.12823"
                           xFract="0.36416476"
                           y3="1.06216"
                           yFract="0.12364859"
                           z3="5.04829"
                           zFract="0.58768355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21609"
                           xFract="0.14156795"
                           y3="0.98864"
                           yFract="0.11508995"
                           z3="8.18943"
                           zFract="0.95335119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40252"
                           xFract="0.62892031"
                           y3="8.08384"
                           yFract="0.94105921"
                           z3="5.76272"
                           zFract="0.67085206"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48272"
                           xFract="0.87108139"
                           y3="7.50404"
                           yFract="0.8735633"
                           z3="7.29318"
                           zFract="0.84901658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.6748"
                           xFract="0.42779228"
                           y3="3.09981"
                           yFract="0.36085632"
                           z3="3.37274"
                           zFract="0.39262875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57703"
                           xFract="0.06717345"
                           y3="3.2746"
                           yFract="0.38120404"
                           z3="0.87886"
                           zFract="0.1023102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04699"
                           xFract="0.35470742"
                           y3="0.98738"
                           yFract="0.11494327"
                           z3="1.02868"
                           zFract="0.11975111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2872"
                           xFract="0.61549564"
                           y3="1.07779"
                           yFract="0.12546812"
                           z3="7.60567"
                           zFract="0.88539429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.93462"
                           xFract="0.92368815"
                           y3="1.63256"
                           yFract="0.19005023"
                           z3="5.15589"
                           zFract="0.60020952"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82841"
                           xFract="0.79491159"
                           y3="6.79479"
                           yFract="0.7909978"
                           z3="2.12306"
                           zFract="0.24715051"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.15908"
                           xFract="0.48416848"
                           y3="3.97433"
                           yFract="0.46266129"
                           z3="0.16154"
                           zFract="0.01880526"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33663"
                           xFract="0.5048375"
                           y3="8.34935"
                           yFract="0.97196786"
                           z3="4.10543"
                           zFract="0.47792295"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4849"
                           xFract="0.98774756"
                           y3="4.06291"
                           yFract="0.4729731"
                           z3="4.23245"
                           zFract="0.49270966"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.12828"
                           xFract="0.48058298"
                           y3="8.39386"
                           yFract="0.97714938"
                           z3="0.18089"
                           zFract="0.02105784"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20319"
                           xFract="0.72212823"
                           y3="2.05278"
                           yFract="0.23896904"
                           z3="2.17042"
                           zFract="0.2526638"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10408"
                           xFract="0.7105906"
                           y3="6.48774"
                           yFract="0.75525338"
                           z3="6.60953"
                           zFract="0.76943124"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.28359"
                           xFract="0.26583819"
                           y3="6.41729"
                           yFract="0.74705212"
                           z3="6.24724"
                           zFract="0.7272562"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.24606"
                           xFract="0.95994363"
                           y3="4.37845"
                           yFract="0.50970587"
                           z3="8.12991"
                           zFract="0.94642233"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.09234"
                           xFract="0.24357432"
                           y3="6.19229"
                           yFract="0.72085933"
                           z3="2.21024"
                           zFract="0.25729934"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.64076"
                           xFract="0.07459241"
                           y3="0.30865"
                           yFract="0.03593069"
                           z3="4.46971"
                           zFract="0.52032966"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2665"
                           xFract="0.2638487"
                           y3="1.92206"
                           yFract="0.22375162"
                           z3="6.63874"
                           zFract="0.77283165"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.50867"
                           xFract="0.99051469"
                           y3="8.45142"
                           yFract="0.98385008"
                           z3="0.1261"
                           zFract="0.0146796"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.26374"
                           xFract="0.2635274"
                           y3="2.65536"
                           yFract="0.30911683"
                           z3="1.76864"
                           zFract="0.20589163"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.16328"
                           xFract="0.71748221"
                           y3="1.96201"
                           yFract="0.22840229"
                           z3="6.21715"
                           zFract="0.72375335"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.59549"
                           xFract="0.53497202"
                           y3="4.69723"
                           yFract="0.54681581"
                           z3="4.21888"
                           zFract="0.49112994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.5889"
                           xFract="0.18496766"
                           y3="1.73732"
                           yFract="0.20224559"
                           z3="3.26311"
                           zFract="0.37986646"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33486"
                           xFract="0.62104385"
                           y3="5.74079"
                           yFract="0.66829914"
                           z3="2.81617"
                           zFract="0.32783711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49714"
                           xFract="0.87276005"
                           y3="5.5378"
                           yFract="0.64466858"
                           z3="0.86826"
                           zFract="0.10107623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41271"
                           xFract="0.86293135"
                           y3="3.24634"
                           yFract="0.37791423"
                           z3="2.92684"
                           zFract="0.34072047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74308"
                           xFract="0.66856572"
                           y3="3.04708"
                           yFract="0.35471789"
                           z3="0.64149"
                           zFract="0.07467739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.73177"
                           xFract="0.90007389"
                           y3="1.13154"
                           yFract="0.13172529"
                           z3="1.43712"
                           zFract="0.16729859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72788"
                           xFract="0.66679625"
                           y3="0.80896"
                           yFract="0.09417297"
                           z3="3.53962"
                           zFract="0.41205566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22016"
                           xFract="0.60769135"
                           y3="7.41202"
                           yFract="0.86285103"
                           z3="1.21659"
                           zFract="0.14162616"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89771"
                           xFract="0.91939137"
                           y3="7.42723"
                           yFract="0.86462166"
                           z3="3.63625"
                           zFract="0.42330459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.16678"
                           xFract="0.36865246"
                           y3="7.15338"
                           yFract="0.83274213"
                           z3="7.74547"
                           zFract="0.90166874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.92733"
                           xFract="0.10795271"
                           y3="6.92315"
                           yFract="0.8059405"
                           z3="5.05292"
                           zFract="0.58822254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.85324"
                           xFract="0.33215251"
                           y3="5.38859"
                           yFract="0.62729869"
                           z3="4.89133"
                           zFract="0.56941146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.92058"
                           xFract="0.10716693"
                           y3="5.37916"
                           yFract="0.62620092"
                           z3="7.23208"
                           zFract="0.84190378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.4967"
                           xFract="0.87270883"
                           y3="3.17587"
                           yFract="0.36971065"
                           z3="6.68137"
                           zFract="0.77779431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95452"
                           xFract="0.57676756"
                           y3="3.24679"
                           yFract="0.37796661"
                           z3="5.53201"
                           zFract="0.64399455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06613"
                           xFract="0.35693555"
                           y3="7.33566"
                           yFract="0.85396178"
                           z3="3.2897"
                           zFract="0.38296187"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.00684"
                           xFract="0.11720866"
                           y3="7.32112"
                           yFract="0.85226914"
                           z3="1.04973"
                           zFract="0.12220159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20679"
                           xFract="0.37331012"
                           y3="4.94878"
                           yFract="0.57609935"
                           z3="1.56714"
                           zFract="0.18243453"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.81481"
                           xFract="0.09485399"
                           y3="5.34603"
                           yFract="0.62234418"
                           z3="3.2988"
                           zFract="0.38402122"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39281"
                           xFract="0.62778995"
                           y3="5.29323"
                           yFract="0.6161976"
                           z3="8.11269"
                           zFract="0.9444177"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67804"
                           xFract="0.89381906"
                           y3="5.52507"
                           yFract="0.64318665"
                           z3="5.66181"
                           zFract="0.65910488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.85622"
                           xFract="0.33249942"
                           y3="3.64115"
                           yFract="0.42387501"
                           z3="7.2901"
                           zFract="0.84865803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.19052"
                           xFract="0.13859129"
                           y3="3.0003"
                           yFract="0.34927212"
                           z3="5.47254"
                           zFract="0.63707151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.12244"
                           xFract="0.36349073"
                           y3="1.06688"
                           yFract="0.12419806"
                           z3="5.04814"
                           zFract="0.58766609"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22104"
                           xFract="0.1421442"
                           y3="0.98954"
                           yFract="0.11519473"
                           z3="8.19747"
                           zFract="0.95428715"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40772"
                           xFract="0.62952566"
                           y3="8.08865"
                           yFract="0.94161915"
                           z3="5.77599"
                           zFract="0.67239685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4807"
                           xFract="0.87084623"
                           y3="7.50384"
                           yFract="0.87354002"
                           z3="7.29083"
                           zFract="0.84874301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.68153"
                           xFract="0.42857574"
                           y3="3.0978"
                           yFract="0.36062233"
                           z3="3.37345"
                           zFract="0.39271141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57108"
                           xFract="0.06648079"
                           y3="3.27306"
                           yFract="0.38102477"
                           z3="0.87694"
                           zFract="0.10208669"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04073"
                           xFract="0.35397867"
                           y3="0.9916"
                           yFract="0.11543453"
                           z3="1.03178"
                           zFract="0.12011198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29009"
                           xFract="0.61583207"
                           y3="1.08176"
                           yFract="0.12593028"
                           z3="7.60284"
                           zFract="0.88506484"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.94137"
                           xFract="0.92447393"
                           y3="1.63706"
                           yFract="0.19057408"
                           z3="5.14944"
                           zFract="0.59945866"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82801"
                           xFract="0.79486502"
                           y3="6.79716"
                           yFract="0.7912737"
                           z3="2.12866"
                           zFract="0.24780242"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16008"
                           xFract="0.48428489"
                           y3="3.96936"
                           yFract="0.46208272"
                           z3="0.16612"
                           zFract="0.01933843"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33806"
                           xFract="0.50500397"
                           y3="8.34648"
                           yFract="0.97163376"
                           z3="4.10713"
                           zFract="0.47812086"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48483"
                           xFract="0.98773941"
                           y3="4.06247"
                           yFract="0.47292188"
                           z3="4.23553"
                           zFract="0.49306821"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.12183"
                           xFract="0.47983212"
                           y3="8.39071"
                           yFract="0.97678268"
                           z3="0.19849"
                           zFract="0.0231067"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20598"
                           xFract="0.72245302"
                           y3="2.05463"
                           yFract="0.23918441"
                           z3="2.17056"
                           zFract="0.2526801"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10852"
                           xFract="0.71110747"
                           y3="6.48577"
                           yFract="0.75502404"
                           z3="6.61843"
                           zFract="0.77046731"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.28751"
                           xFract="0.26629453"
                           y3="6.41284"
                           yFract="0.74653409"
                           z3="6.24275"
                           zFract="0.7267335"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.25008"
                           xFract="0.9604116"
                           y3="4.38628"
                           yFract="0.51061738"
                           z3="8.12766"
                           zFract="0.9461604"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.09036"
                           xFract="0.24334382"
                           y3="6.17865"
                           yFract="0.71927147"
                           z3="2.21152"
                           zFract="0.25744835"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.6493"
                           xFract="0.07558657"
                           y3="0.31065"
                           yFract="0.03616351"
                           z3="4.47047"
                           zFract="0.52041814"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.26072"
                           xFract="0.26317584"
                           y3="1.92758"
                           yFract="0.22439421"
                           z3="6.64602"
                           zFract="0.77367913"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.50454"
                           xFract="0.9900339"
                           y3="8.44577"
                           yFract="0.98319235"
                           z3="0.1286"
                           zFract="0.01497063"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.25929"
                           xFract="0.26300937"
                           y3="2.66565"
                           yFract="0.31031471"
                           z3="1.76241"
                           zFract="0.20516638"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.15702"
                           xFract="0.71675347"
                           y3="1.96068"
                           yFract="0.22824746"
                           z3="6.20583"
                           zFract="0.72243556"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.60589"
                           xFract="0.5361827"
                           y3="4.6977"
                           yFract="0.54687053"
                           z3="4.20404"
                           zFract="0.48940238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.59725"
                           xFract="0.1859397"
                           y3="1.74754"
                           yFract="0.20343532"
                           z3="3.26366"
                           zFract="0.37993049"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33718"
                           xFract="0.62131393"
                           y3="5.74813"
                           yFract="0.6691536"
                           z3="2.8089"
                           zFract="0.32699079"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4953"
                           xFract="0.87254585"
                           y3="5.54154"
                           yFract="0.64510397"
                           z3="0.86439"
                           zFract="0.10062571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41577"
                           xFract="0.86328758"
                           y3="3.25167"
                           yFract="0.37853471"
                           z3="2.92659"
                           zFract="0.34069136"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.74683"
                           xFract="0.66900227"
                           y3="3.04609"
                           yFract="0.35460264"
                           z3="0.63002"
                           zFract="0.07334214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.73947"
                           xFract="0.90097027"
                           y3="1.12767"
                           yFract="0.13127477"
                           z3="1.43952"
                           zFract="0.16757798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73557"
                           xFract="0.66769146"
                           y3="0.8039"
                           yFract="0.09358393"
                           z3="3.54574"
                           zFract="0.4127681"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22298"
                           xFract="0.60801963"
                           y3="7.40697"
                           yFract="0.86226315"
                           z3="1.22279"
                           zFract="0.14234792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90514"
                           xFract="0.92025631"
                           y3="7.42896"
                           yFract="0.86482306"
                           z3="3.64348"
                           zFract="0.42414625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.16434"
                           xFract="0.36836841"
                           y3="7.14492"
                           yFract="0.83175728"
                           z3="7.74817"
                           zFract="0.90198306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.92164"
                           xFract="0.10729032"
                           y3="6.91785"
                           yFract="0.80532351"
                           z3="5.04452"
                           zFract="0.58724467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.84601"
                           xFract="0.33131085"
                           y3="5.38788"
                           yFract="0.62721604"
                           z3="4.88351"
                           zFract="0.56850111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.91527"
                           xFract="0.10654878"
                           y3="5.37623"
                           yFract="0.62585983"
                           z3="7.22851"
                           zFract="0.84148819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.49373"
                           xFract="0.87236309"
                           y3="3.17657"
                           yFract="0.36979213"
                           z3="6.6685"
                           zFract="0.77629608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9492"
                           xFract="0.57614824"
                           y3="3.2458"
                           yFract="0.37785136"
                           z3="5.53628"
                           zFract="0.64449164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06237"
                           xFract="0.35649784"
                           y3="7.33056"
                           yFract="0.85336808"
                           z3="3.28898"
                           zFract="0.38287805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.00163"
                           xFract="0.11660215"
                           y3="7.32072"
                           yFract="0.85222258"
                           z3="1.04568"
                           zFract="0.12173012"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.20836"
                           xFract="0.37349288"
                           y3="4.93878"
                           yFract="0.57493523"
                           z3="1.57413"
                           zFract="0.18324825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.80598"
                           xFract="0.09382607"
                           y3="5.34048"
                           yFract="0.62169809"
                           z3="3.30319"
                           zFract="0.38453227"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39463"
                           xFract="0.62800182"
                           y3="5.29662"
                           yFract="0.61659224"
                           z3="8.11966"
                           zFract="0.9452291"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67813"
                           xFract="0.89382953"
                           y3="5.52793"
                           yFract="0.64351959"
                           z3="5.66451"
                           zFract="0.6594192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.84789"
                           xFract="0.33152971"
                           y3="3.64529"
                           yFract="0.42435695"
                           z3="7.28355"
                           zFract="0.84789553"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.19328"
                           xFract="0.13891259"
                           y3="2.99784"
                           yFract="0.34898575"
                           z3="5.4732"
                           zFract="0.63714834"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.11665"
                           xFract="0.3628167"
                           y3="1.07165"
                           yFract="0.12475335"
                           z3="5.04809"
                           zFract="0.58766027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2261"
                           xFract="0.14273324"
                           y3="0.99062"
                           yFract="0.11532045"
                           z3="8.20528"
                           zFract="0.95519633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41296"
                           xFract="0.63013566"
                           y3="8.09337"
                           yFract="0.94216862"
                           z3="5.78933"
                           zFract="0.67394979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47873"
                           xFract="0.8706169"
                           y3="7.50372"
                           yFract="0.87352605"
                           z3="7.28862"
                           zFract="0.84848574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.68829"
                           xFract="0.42936269"
                           y3="3.09584"
                           yFract="0.36039416"
                           z3="3.37414"
                           zFract="0.39279173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56514"
                           xFract="0.0657893"
                           y3="3.2715"
                           yFract="0.38084316"
                           z3="0.87499"
                           zFract="0.10185968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0344"
                           xFract="0.35324178"
                           y3="0.99609"
                           yFract="0.11595723"
                           z3="1.0351"
                           zFract="0.12049847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29293"
                           xFract="0.61616268"
                           y3="1.08568"
                           yFract="0.12638661"
                           z3="7.60011"
                           zFract="0.88474704"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.94812"
                           xFract="0.92525972"
                           y3="1.6412"
                           yFract="0.19105603"
                           z3="5.14272"
                           zFract="0.59867637"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82718"
                           xFract="0.7947684"
                           y3="6.79934"
                           yFract="0.79152748"
                           z3="2.13439"
                           zFract="0.24846946"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16104"
                           xFract="0.48439665"
                           y3="3.96477"
                           yFract="0.46154839"
                           z3="0.17053"
                           zFract="0.01985181"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33933"
                           xFract="0.50515181"
                           y3="8.34399"
                           yFract="0.97134389"
                           z3="4.10982"
                           zFract="0.47843401"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48466"
                           xFract="0.98771962"
                           y3="4.0622"
                           yFract="0.47289045"
                           z3="4.23923"
                           zFract="0.49349893"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.11547"
                           xFract="0.47909174"
                           y3="8.38796"
                           yFract="0.97646255"
                           z3="0.21551"
                           zFract="0.02508804"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.20918"
                           xFract="0.72282554"
                           y3="2.05628"
                           yFract="0.23937649"
                           z3="2.17075"
                           zFract="0.25270221"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.11316"
                           xFract="0.71164762"
                           y3="6.48332"
                           yFract="0.75473883"
                           z3="6.62743"
                           zFract="0.77151502"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2911"
                           xFract="0.26671245"
                           y3="6.40855"
                           yFract="0.74603468"
                           z3="6.23977"
                           zFract="0.72638659"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.25405"
                           xFract="0.96087376"
                           y3="4.39377"
                           yFract="0.51148931"
                           z3="8.12565"
                           zFract="0.94592641"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.08739"
                           xFract="0.24299808"
                           y3="6.16575"
                           yFract="0.71776975"
                           z3="2.21268"
                           zFract="0.25758339"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.65762"
                           xFract="0.07655512"
                           y3="0.31274"
                           yFract="0.03640681"
                           z3="4.4709"
                           zFract="0.52046819"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.25466"
                           xFract="0.26247038"
                           y3="1.93308"
                           yFract="0.22503448"
                           z3="6.65332"
                           zFract="0.77452894"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.49948"
                           xFract="0.98944486"
                           y3="8.44001"
                           yFract="0.98252181"
                           z3="0.13102"
                           zFract="0.01525235"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.25488"
                           xFract="0.26249599"
                           y3="2.67572"
                           yFract="0.31148698"
                           z3="1.75632"
                           zFract="0.20445742"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.15082"
                           xFract="0.71603171"
                           y3="1.95926"
                           yFract="0.22808216"
                           z3="6.19416"
                           zFract="0.72107702"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.61583"
                           xFract="0.53733984"
                           y3="4.6975"
                           yFract="0.54684724"
                           z3="4.1892"
                           zFract="0.48767482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.60554"
                           xFract="0.18690476"
                           y3="1.7577"
                           yFract="0.20461807"
                           z3="3.2642"
                           zFract="0.37999335"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33962"
                           xFract="0.62159797"
                           y3="5.75544"
                           yFract="0.67000458"
                           z3="2.80167"
                           zFract="0.32614913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49345"
                           xFract="0.87233049"
                           y3="5.54531"
                           yFract="0.64554284"
                           z3="0.8605"
                           zFract="0.10017287"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4189"
                           xFract="0.86365195"
                           y3="3.25705"
                           yFract="0.379161"
                           z3="2.92642"
                           zFract="0.34067157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75058"
                           xFract="0.66943881"
                           y3="3.04508"
                           yFract="0.35448507"
                           z3="0.61847"
                           zFract="0.07199758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.74722"
                           xFract="0.90187247"
                           y3="1.12369"
                           yFract="0.13081145"
                           z3="1.44186"
                           zFract="0.16785038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74336"
                           xFract="0.66859832"
                           y3="0.79887"
                           yFract="0.09299837"
                           z3="3.55182"
                           zFract="0.41347589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22603"
                           xFract="0.60837469"
                           y3="7.40189"
                           yFract="0.86167177"
                           z3="1.22907"
                           zFract="0.14307899"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91249"
                           xFract="0.92111194"
                           y3="7.43092"
                           yFract="0.86505122"
                           z3="3.65063"
                           zFract="0.4249786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.16187"
                           xFract="0.36808087"
                           y3="7.13639"
                           yFract="0.83076428"
                           z3="7.75083"
                           zFract="0.90229271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.91601"
                           xFract="0.10663492"
                           y3="6.91272"
                           yFract="0.80472632"
                           z3="5.0362"
                           zFract="0.58627612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8390"
                           xFract="0.3304948"
                           y3="5.38688"
                           yFract="0.62709962"
                           z3="4.87551"
                           zFract="0.56756982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.91011"
                           xFract="0.10594809"
                           y3="5.37337"
                           yFract="0.62552689"
                           z3="7.22486"
                           zFract="0.84106328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.49068"
                           xFract="0.87200803"
                           y3="3.17751"
                           yFract="0.36990156"
                           z3="6.65586"
                           zFract="0.77482463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94385"
                           xFract="0.57552544"
                           y3="3.24492"
                           yFract="0.37774892"
                           z3="5.54047"
                           zFract="0.6449794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05859"
                           xFract="0.3560578"
                           y3="7.32541"
                           yFract="0.85276855"
                           z3="3.28818"
                           zFract="0.38278492"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.99651"
                           xFract="0.11600612"
                           y3="7.32017"
                           yFract="0.85215855"
                           z3="1.04171"
                           zFract="0.12126796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21012"
                           xFract="0.37369777"
                           y3="4.92851"
                           yFract="0.57373967"
                           z3="1.58095"
                           zFract="0.18404218"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.79708"
                           xFract="0.09278999"
                           y3="5.33478"
                           yFract="0.62103454"
                           z3="3.30752"
                           zFract="0.38503634"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3964"
                           xFract="0.62820787"
                           y3="5.30012"
                           yFract="0.61699968"
                           z3="8.12656"
                           zFract="0.94603234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67804"
                           xFract="0.89381906"
                           y3="5.53078"
                           yFract="0.64385137"
                           z3="5.6671"
                           zFract="0.65972071"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.83959"
                           xFract="0.33056348"
                           y3="3.64944"
                           yFract="0.42484007"
                           z3="7.27702"
                           zFract="0.84713536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.19612"
                           xFract="0.1392432"
                           y3="2.99549"
                           yFract="0.34871218"
                           z3="5.47382"
                           zFract="0.63722052"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.11088"
                           xFract="0.362145"
                           y3="1.07643"
                           yFract="0.1253098"
                           z3="5.04816"
                           zFract="0.58766842"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23125"
                           xFract="0.14333277"
                           y3="0.99185"
                           yFract="0.11546364"
                           z3="8.21286"
                           zFract="0.95607873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41822"
                           xFract="0.63074799"
                           y3="8.09801"
                           yFract="0.94270877"
                           z3="5.8027"
                           zFract="0.67550623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4768"
                           xFract="0.87039222"
                           y3="7.5037"
                           yFract="0.87352372"
                           z3="7.28657"
                           zFract="0.84824709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.69508"
                           xFract="0.43015313"
                           y3="3.09394"
                           yFract="0.36017298"
                           z3="3.37482"
                           zFract="0.39287089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5592"
                           xFract="0.06509781"
                           y3="3.26993"
                           yFract="0.3806604"
                           z3="0.87301"
                           zFract="0.10162919"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02801"
                           xFract="0.35249791"
                           y3="1.00085"
                           yFract="0.11651135"
                           z3="1.03864"
                           zFract="0.12091057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29571"
                           xFract="0.61648631"
                           y3="1.08953"
                           yFract="0.1268348"
                           z3="7.59748"
                           zFract="0.88444087"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.95485"
                           xFract="0.92604317"
                           y3="1.64497"
                           yFract="0.1914949"
                           z3="5.13575"
                           zFract="0.59786498"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82598"
                           xFract="0.79462871"
                           y3="6.80135"
                           yFract="0.79176147"
                           z3="2.14022"
                           zFract="0.24914814"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16195"
                           xFract="0.48450258"
                           y3="3.96059"
                           yFract="0.46106178"
                           z3="0.17473"
                           zFract="0.02034074"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.34041"
                           xFract="0.50527754"
                           y3="8.34188"
                           yFract="0.97109826"
                           z3="4.11352"
                           zFract="0.47886473"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48435"
                           xFract="0.98768354"
                           y3="4.06207"
                           yFract="0.47287531"
                           z3="4.24358"
                           zFract="0.49400533"/>
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                           xFract="0.47836067"
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                           yFract="0.74555855"
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                           zFract="0.7262178"/>
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                           y3="4.40083"
                           yFract="0.51231118"
                           z3="8.12388"
                           zFract="0.94572036"/>
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                           z3="2.21373"
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                           yFract="0.31262899"
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                           z3="6.18219"
                           zFract="0.71968357"/>
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                           x3="4.62525"
                           xFract="0.53843645"
                           y3="4.69662"
                           yFract="0.5467448"
                           z3="4.17446"
                           zFract="0.4859589"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.61374"
                           xFract="0.18785934"
                           y3="1.76778"
                           yFract="0.20579151"
                           z3="3.26472"
                           zFract="0.38005389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34218"
                           xFract="0.62189599"
                           y3="5.76267"
                           yFract="0.67084624"
                           z3="2.79452"
                           zFract="0.32531678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49161"
                           xFract="0.87211629"
                           y3="5.5491"
                           yFract="0.64598404"
                           z3="0.85663"
                           zFract="0.09972235"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42208"
                           xFract="0.86402214"
                           y3="3.26249"
                           yFract="0.37979429"
                           z3="2.92632"
                           zFract="0.34065993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.75434"
                           xFract="0.66987652"
                           y3="3.04405"
                           yFract="0.35436516"
                           z3="0.60688"
                           zFract="0.07064836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75498"
                           xFract="0.90277583"
                           y3="1.11962"
                           yFract="0.13033765"
                           z3="1.44412"
                           zFract="0.16811347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75124"
                           xFract="0.66951565"
                           y3="0.79389"
                           yFract="0.09241864"
                           z3="3.55784"
                           zFract="0.41417669"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.22928"
                           xFract="0.60875303"
                           y3="7.39682"
                           yFract="0.86108156"
                           z3="1.23541"
                           zFract="0.14381704"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91974"
                           xFract="0.92195593"
                           y3="7.43309"
                           yFract="0.86530384"
                           z3="3.65765"
                           zFract="0.42579581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.15937"
                           xFract="0.36778984"
                           y3="7.12783"
                           yFract="0.82976779"
                           z3="7.75345"
                           zFract="0.90259771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.91048"
                           xFract="0.10599116"
                           y3="6.90779"
                           yFract="0.80415241"
                           z3="5.02799"
                           zFract="0.58532038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.83223"
                           xFract="0.32970669"
                           y3="5.38561"
                           yFract="0.62695178"
                           z3="4.86733"
                           zFract="0.56661756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.90513"
                           xFract="0.10536835"
                           y3="5.37058"
                           yFract="0.6252021"
                           z3="7.22113"
                           zFract="0.84062907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.48756"
                           xFract="0.87164482"
                           y3="3.17869"
                           yFract="0.37003893"
                           z3="6.64347"
                           zFract="0.77338228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93845"
                           xFract="0.57489681"
                           y3="3.24416"
                           yFract="0.37766045"
                           z3="5.54458"
                           zFract="0.64545786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05482"
                           xFract="0.35561892"
                           y3="7.32023"
                           yFract="0.85216553"
                           z3="3.28731"
                           zFract="0.38268364"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.99149"
                           xFract="0.11542173"
                           y3="7.31946"
                           yFract="0.8520759"
                           z3="1.03783"
                           zFract="0.12081628"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21206"
                           xFract="0.37392361"
                           y3="4.91798"
                           yFract="0.57251385"
                           z3="1.58758"
                           zFract="0.184814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.78816"
                           xFract="0.0917516"
                           y3="5.32895"
                           yFract="0.62035585"
                           z3="3.31176"
                           zFract="0.38552993"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39812"
                           xFract="0.6284081"
                           y3="5.30373"
                           yFract="0.61741993"
                           z3="8.13337"
                           zFract="0.94682511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67776"
                           xFract="0.89378646"
                           y3="5.53362"
                           yFract="0.64418198"
                           z3="5.66957"
                           zFract="0.66000824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.83133"
                           xFract="0.32960192"
                           y3="3.65361"
                           yFract="0.4253255"
                           z3="7.27051"
                           zFract="0.84637751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.19905"
                           xFract="0.13958429"
                           y3="2.99328"
                           yFract="0.34845491"
                           z3="5.4744"
                           zFract="0.63728804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.10514"
                           xFract="0.3614768"
                           y3="1.08122"
                           yFract="0.12586741"
                           z3="5.04833"
                           zFract="0.58768821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23646"
                           xFract="0.14393927"
                           y3="0.99323"
                           yFract="0.11562429"
                           z3="8.2202"
                           zFract="0.9569332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42348"
                           xFract="0.63136032"
                           y3="8.10255"
                           yFract="0.94323728"
                           z3="5.81609"
                           zFract="0.67706499"/>
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                           x3="7.47494"
                           xFract="0.8701757"
                           y3="7.50377"
                           yFract="0.87353187"
                           z3="7.28467"
                           zFract="0.84802591"/>
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                           id="a28"
                           x3="3.70189"
                           xFract="0.4309459"
                           y3="3.0921"
                           yFract="0.35995878"
                           z3="3.37548"
                           zFract="0.39294772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55327"
                           xFract="0.06440749"
                           y3="3.26836"
                           yFract="0.38047763"
                           z3="0.8710"
                           zFract="0.1013952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02159"
                           xFract="0.35175054"
                           y3="1.00589"
                           yFract="0.11709807"
                           z3="1.0424"
                           zFract="0.12134828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29841"
                           xFract="0.61680062"
                           y3="1.09332"
                           yFract="0.127276"
                           z3="7.59496"
                           zFract="0.88414751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.96155"
                           xFract="0.92682313"
                           y3="1.64835"
                           yFract="0.19188838"
                           z3="5.12852"
                           zFract="0.59702332"/>
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                           id="a33"
                           x3="6.82449"
                           xFract="0.79445525"
                           y3="6.80317"
                           yFract="0.79197334"
                           z3="2.14614"
                           zFract="0.24983731"/>
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                           id="a34"
                           x3="4.16279"
                           xFract="0.48460037"
                           y3="3.95683"
                           yFract="0.46062407"
                           z3="0.17866"
                           zFract="0.02079824"/>
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                           id="a35"
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                           xFract="0.50537998"
                           y3="8.34013"
                           yFract="0.97089454"
                           z3="4.11822"
                           zFract="0.47941187"/>
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                           id="a36"
                           x3="8.48386"
                           xFract="0.98762649"
                           y3="4.06204"
                           yFract="0.47287182"
                           z3="4.24863"
                           zFract="0.49459321"/>
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                           id="a37"
                           x3="4.1030"
                           xFract="0.47764007"
                           y3="8.38347"
                           yFract="0.97593985"
                           z3="0.24746"
                           zFract="0.02880741"/>
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                           x3="6.21684"
                           xFract="0.72371726"
                           y3="2.05899"
                           yFract="0.23969197"
                           z3="2.17129"
                           zFract="0.25276508"/>
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                           id="a39"
                           x3="6.12274"
                           xFract="0.71276285"
                           y3="6.47683"
                           yFract="0.75398332"
                           z3="6.64547"
                           zFract="0.7736151"/>
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                           xFract="0.26740859"
                           y3="6.40057"
                           yFract="0.74510571"
                           z3="6.2384"
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                           y3="4.40737"
                           yFract="0.51307251"
                           z3="8.1224"
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                           xFract="0.24193989"
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                           yFract="0.71505734"
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                           xFract="0.07840957"
                           y3="0.31716"
                           yFract="0.03692136"
                           z3="4.47075"
                           zFract="0.52045073"/>
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                           id="a44"
                           x3="2.24179"
                           xFract="0.26097215"
                           y3="1.94374"
                           yFract="0.22627544"
                           z3="6.6679"
                           zFract="0.77622623"/>
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                           xFract="0.98796409"
                           y3="8.42853"
                           yFract="0.9811854"
                           z3="0.13533"
                           zFract="0.01575409"/>
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                           x3="2.24621"
                           xFract="0.26148669"
                           y3="2.69505"
                           yFract="0.31373724"
                           z3="1.74467"
                           zFract="0.20310122"/>
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                           xFract="0.71464058"
                           y3="1.95607"
                           yFract="0.2277108"
                           z3="6.16995"
                           zFract="0.71825868"/>
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                           x3="4.63411"
                           xFract="0.53946786"
                           y3="4.69506"
                           yFract="0.5465632"
                           z3="4.15987"
                           zFract="0.48426045"/>
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                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.62185"
                           xFract="0.18880345"
                           y3="1.77779"
                           yFract="0.2069568"
                           z3="3.26521"
                           zFract="0.38011093"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34485"
                           xFract="0.62220681"
                           y3="5.7698"
                           yFract="0.67167626"
                           z3="2.78747"
                           zFract="0.32449607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48977"
                           xFract="0.87190209"
                           y3="5.55293"
                           yFract="0.6464299"
                           z3="0.85278"
                           zFract="0.09927417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42531"
                           xFract="0.86439815"
                           y3="3.26795"
                           yFract="0.3804299"
                           z3="2.92629"
                           zFract="0.34065644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.7581"
                           xFract="0.67031423"
                           y3="3.04299"
                           yFract="0.35424177"
                           z3="0.59526"
                           zFract="0.06929564"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.76275"
                           xFract="0.90368035"
                           y3="1.11546"
                           yFract="0.12985337"
                           z3="1.44632"
                           zFract="0.16836958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7592"
                           xFract="0.67044229"
                           y3="0.78896"
                           yFract="0.09184473"
                           z3="3.5638"
                           zFract="0.41487051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23271"
                           xFract="0.60915232"
                           y3="7.39177"
                           yFract="0.86049368"
                           z3="1.24179"
                           zFract="0.14455975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92685"
                           xFract="0.92278362"
                           y3="7.43549"
                           yFract="0.86558323"
                           z3="3.66452"
                           zFract="0.42659556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.15685"
                           xFract="0.36749648"
                           y3="7.11926"
                           yFract="0.82877014"
                           z3="7.75604"
                           zFract="0.90289922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.90509"
                           xFract="0.1053637"
                           y3="6.90304"
                           yFract="0.80359945"
                           z3="5.01995"
                           zFract="0.58438442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.82572"
                           xFract="0.32894884"
                           y3="5.38405"
                           yFract="0.62677018"
                           z3="4.85898"
                           zFract="0.56564552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.90036"
                           xFract="0.10481307"
                           y3="5.3679"
                           yFract="0.62489012"
                           z3="7.2173"
                           zFract="0.84018321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.48437"
                           xFract="0.87127347"
                           y3="3.1801"
                           yFract="0.37020307"
                           z3="6.63135"
                           zFract="0.77197136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9330"
                           xFract="0.57426236"
                           y3="3.24353"
                           yFract="0.37758711"
                           z3="5.5486"
                           zFract="0.64592584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05105"
                           xFract="0.35518005"
                           y3="7.31504"
                           yFract="0.85156135"
                           z3="3.28637"
                           zFract="0.38257422"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.9866"
                           xFract="0.11485247"
                           y3="7.31858"
                           yFract="0.85197345"
                           z3="1.03407"
                           zFract="0.12037857"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21418"
                           xFract="0.3741704"
                           y3="4.90719"
                           yFract="0.57125776"
                           z3="1.5940"
                           zFract="0.18556136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.77922"
                           xFract="0.09071087"
                           y3="5.3230"
                           yFract="0.6196632"
                           z3="3.3159"
                           zFract="0.38601187"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39976"
                           xFract="0.62859902"
                           y3="5.30743"
                           yFract="0.61785066"
                           z3="8.14009"
                           zFract="0.9476074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67729"
                           xFract="0.89373175"
                           y3="5.53643"
                           yFract="0.6445091"
                           z3="5.67193"
                           zFract="0.66028298"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.82316"
                           xFract="0.32865083"
                           y3="3.6578"
                           yFract="0.42581327"
                           z3="7.26405"
                           zFract="0.84562549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.20206"
                           xFract="0.13993469"
                           y3="2.99121"
                           yFract="0.34821393"
                           z3="5.47494"
                           zFract="0.6373509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.09945"
                           xFract="0.36081441"
                           y3="1.08601"
                           yFract="0.12642503"
                           z3="5.04861"
                           zFract="0.5877208"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24168"
                           xFract="0.14454695"
                           y3="0.99475"
                           yFract="0.11580123"
                           z3="8.22728"
                           zFract="0.9577574"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42874"
                           xFract="0.63197265"
                           y3="8.10698"
                           yFract="0.94375299"
                           z3="5.82945"
                           zFract="0.67862026"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47316"
                           xFract="0.86996848"
                           y3="7.50396"
                           yFract="0.87355398"
                           z3="7.28295"
                           zFract="0.84782568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.70872"
                           xFract="0.43174099"
                           y3="3.09031"
                           yFract="0.3597504"
                           z3="3.37614"
                           zFract="0.39302456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54736"
                           xFract="0.06371949"
                           y3="3.26677"
                           yFract="0.38029253"
                           z3="0.86896"
                           zFract="0.10115772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01516"
                           xFract="0.35100201"
                           y3="1.01118"
                           yFract="0.11771389"
                           z3="1.04639"
                           zFract="0.12181277"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30104"
                           xFract="0.61710678"
                           y3="1.09705"
                           yFract="0.12771022"
                           z3="7.59258"
                           zFract="0.88387045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.96821"
                           xFract="0.92759844"
                           y3="1.65134"
                           yFract="0.19223645"
                           z3="5.12103"
                           zFract="0.59615139"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82277"
                           xFract="0.79425502"
                           y3="6.80481"
                           yFract="0.79216426"
                           z3="2.15213"
                           zFract="0.25053462"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16356"
                           xFract="0.48469001"
                           y3="3.95353"
                           yFract="0.46023991"
                           z3="0.18227"
                           zFract="0.02121849"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.34192"
                           xFract="0.50545332"
                           y3="8.33875"
                           yFract="0.97073389"
                           z3="4.12389"
                           zFract="0.48007193"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48316"
                           xFract="0.98754501"
                           y3="4.06206"
                           yFract="0.47287415"
                           z3="4.25439"
                           zFract="0.49526375"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0969"
                           xFract="0.47692996"
                           y3="8.38166"
                           yFract="0.97572915"
                           z3="0.26227"
                           zFract="0.03053148"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.2213"
                           xFract="0.72423646"
                           y3="2.06004"
                           yFract="0.2398142"
                           z3="2.1716"
                           zFract="0.25280117"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.12756"
                           xFract="0.71332396"
                           y3="6.47277"
                           yFract="0.75351068"
                           z3="6.65441"
                           zFract="0.77465583"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.29938"
                           xFract="0.26767634"
                           y3="6.39691"
                           yFract="0.74467964"
                           z3="6.23996"
                           zFract="0.72640871"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.26481"
                           xFract="0.96212636"
                           y3="4.41332"
                           yFract="0.51376517"
                           z3="8.12123"
                           zFract="0.94541187"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.07215"
                           xFract="0.24122395"
                           y3="6.13216"
                           yFract="0.71385946"
                           z3="2.21544"
                           zFract="0.25790469"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.68116"
                           xFract="0.07929547"
                           y3="0.3195"
                           yFract="0.03719376"
                           z3="4.47018"
                           zFract="0.52038438"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23504"
                           xFract="0.26018637"
                           y3="1.94879"
                           yFract="0.22686332"
                           z3="6.67514"
                           zFract="0.77706906"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.47919"
                           xFract="0.98708285"
                           y3="8.42298"
                           yFract="0.98053931"
                           z3="0.13708"
                           zFract="0.01595781"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.24195"
                           xFract="0.26099078"
                           y3="2.70427"
                           yFract="0.31481056"
                           z3="1.73913"
                           zFract="0.2024563"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.1332"
                           xFract="0.71398053"
                           y3="1.95426"
                           yFract="0.22750009"
                           z3="6.15749"
                           zFract="0.71680818"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.64237"
                           xFract="0.54042943"
                           y3="4.69279"
                           yFract="0.54629894"
                           z3="4.1455"
                           zFract="0.4825876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.62986"
                           xFract="0.18973591"
                           y3="1.78769"
                           yFract="0.20810928"
                           z3="3.26567"
                           zFract="0.38016448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34762"
                           xFract="0.62252927"
                           y3="5.7768"
                           yFract="0.67249115"
                           z3="2.78055"
                           zFract="0.3236905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48794"
                           xFract="0.87168906"
                           y3="5.55678"
                           yFract="0.64687809"
                           z3="0.84896"
                           zFract="0.09882947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42856"
                           xFract="0.86477649"
                           y3="3.27343"
                           yFract="0.38106784"
                           z3="2.92632"
                           zFract="0.34065993"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76187"
                           xFract="0.67075311"
                           y3="3.04189"
                           yFract="0.35411371"
                           z3="0.58364"
                           zFract="0.06794293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.7705"
                           xFract="0.90458255"
                           y3="1.11123"
                           yFract="0.12936095"
                           z3="1.44845"
                           zFract="0.16861754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76722"
                           xFract="0.67137592"
                           y3="0.7841"
                           yFract="0.09127896"
                           z3="3.56967"
                           zFract="0.41555385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.23632"
                           xFract="0.60957257"
                           y3="7.38678"
                           yFract="0.85991278"
                           z3="1.24816"
                           zFract="0.1453013"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93378"
                           xFract="0.92359036"
                           y3="7.43813"
                           yFract="0.86589056"
                           z3="3.67121"
                           zFract="0.42737436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.15433"
                           xFract="0.36720312"
                           y3="7.11069"
                           yFract="0.82777248"
                           z3="7.75862"
                           zFract="0.90319957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.89988"
                           xFract="0.10475719"
                           y3="6.89848"
                           yFract="0.80306861"
                           z3="5.01211"
                           zFract="0.58347175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.81947"
                           xFract="0.32822127"
                           y3="5.38221"
                           yFract="0.62655598"
                           z3="4.85048"
                           zFract="0.56465601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.89584"
                           xFract="0.10428688"
                           y3="5.36534"
                           yFract="0.6245921"
                           z3="7.21338"
                           zFract="0.83972687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.4811"
                           xFract="0.8708928"
                           y3="3.18176"
                           yFract="0.37039631"
                           z3="6.61953"
                           zFract="0.77059537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92752"
                           xFract="0.57362442"
                           y3="3.24304"
                           yFract="0.37753007"
                           z3="5.5525"
                           zFract="0.64637984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04731"
                           xFract="0.35474467"
                           y3="7.30984"
                           yFract="0.85095601"
                           z3="3.28537"
                           zFract="0.3824578"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.98186"
                           xFract="0.11430068"
                           y3="7.31751"
                           yFract="0.85184889"
                           z3="1.03043"
                           zFract="0.11995483"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21647"
                           xFract="0.37443699"
                           y3="4.89618"
                           yFract="0.56997606"
                           z3="1.60022"
                           zFract="0.18628545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.7703"
                           xFract="0.08967247"
                           y3="5.31695"
                           yFract="0.6189589"
                           z3="3.31991"
                           zFract="0.38647869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40133"
                           xFract="0.62878178"
                           y3="5.31121"
                           yFract="0.6182907"
                           z3="8.14671"
                           zFract="0.94837805"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67662"
                           xFract="0.89365375"
                           y3="5.53922"
                           yFract="0.64483389"
                           z3="5.67416"
                           zFract="0.66054258"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.81507"
                           xFract="0.32770905"
                           y3="3.66201"
                           yFract="0.42630337"
                           z3="7.25765"
                           zFract="0.84488045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.20515"
                           xFract="0.1402944"
                           y3="2.98929"
                           yFract="0.34799042"
                           z3="5.47545"
                           zFract="0.63741027"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0938"
                           xFract="0.36015668"
                           y3="1.09079"
                           yFract="0.12698148"
                           z3="5.0490"
                           zFract="0.5877662"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2469"
                           xFract="0.14515462"
                           y3="0.99638"
                           yFract="0.11599099"
                           z3="8.23411"
                           zFract="0.9585525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.43398"
                           xFract="0.63258265"
                           y3="8.11129"
                           yFract="0.94425473"
                           z3="5.84277"
                           zFract="0.68017087"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47148"
                           xFract="0.86977291"
                           y3="7.50426"
                           yFract="0.87358891"
                           z3="7.28142"
                           zFract="0.84764757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.71556"
                           xFract="0.43253725"
                           y3="3.08859"
                           yFract="0.35955017"
                           z3="3.37679"
                           zFract="0.39310022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.54148"
                           xFract="0.06303499"
                           y3="3.26519"
                           yFract="0.3801086"
                           z3="0.8669"
                           zFract="0.10091791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00874"
                           xFract="0.35025464"
                           y3="1.01672"
                           yFract="0.11835881"
                           z3="1.0506"
                           zFract="0.12230287"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30358"
                           xFract="0.61740247"
                           y3="1.1007"
                           yFract="0.12813513"
                           z3="7.59033"
                           zFract="0.88360852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.97482"
                           xFract="0.92836793"
                           y3="1.65392"
                           yFract="0.19253679"
                           z3="5.1133"
                           zFract="0.59525152"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82093"
                           xFract="0.79404082"
                           y3="6.80629"
                           yFract="0.79233655"
                           z3="2.15816"
                           zFract="0.25123658"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16426"
                           xFract="0.4847715"
                           y3="3.95069"
                           yFract="0.4599093"
                           z3="0.18554"
                           zFract="0.02159916"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.34229"
                           xFract="0.5054964"
                           y3="8.33773"
                           yFract="0.97061515"
                           z3="4.13052"
                           zFract="0.48084374"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48222"
                           xFract="0.98743558"
                           y3="4.06209"
                           yFract="0.47287764"
                           z3="4.26091"
                           zFract="0.49602275"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0909"
                           xFract="0.47623148"
                           y3="8.38007"
                           yFract="0.97554405"
                           z3="0.27626"
                           zFract="0.03216009"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.2262"
                           xFract="0.72480688"
                           y3="2.0609"
                           yFract="0.23991431"
                           z3="2.17193"
                           zFract="0.25283958"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13231"
                           xFract="0.71387692"
                           y3="6.46816"
                           yFract="0.75297402"
                           z3="6.66322"
                           zFract="0.77568142"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.30116"
                           xFract="0.26788356"
                           y3="6.39345"
                           yFract="0.74427685"
                           z3="6.24296"
                           zFract="0.72675795"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.26775"
                           xFract="0.96246861"
                           y3="4.41862"
                           yFract="0.51438215"
                           z3="8.12039"
                           zFract="0.94531408"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.06495"
                           xFract="0.24038578"
                           y3="6.12281"
                           yFract="0.712771"
                           z3="2.21608"
                           zFract="0.25797919"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.68853"
                           xFract="0.08015343"
                           y3="0.32191"
                           yFract="0.03747432"
                           z3="4.46928"
                           zFract="0.52027961"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2281"
                           xFract="0.25937847"
                           y3="1.95356"
                           yFract="0.22741861"
                           z3="6.68233"
                           zFract="0.77790607"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.47089"
                           xFract="0.98611663"
                           y3="8.41767"
                           yFract="0.97992116"
                           z3="0.13848"
                           zFract="0.01612079"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.23775"
                           xFract="0.26050185"
                           y3="2.71316"
                           yFract="0.31584546"
                           z3="1.73378"
                           zFract="0.20183349"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.12781"
                           xFract="0.71335306"
                           y3="1.95229"
                           yFract="0.22727076"
                           z3="6.14484"
                           zFract="0.71533557"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.6500"
                           xFract="0.54131765"
                           y3="4.68983"
                           yFract="0.54595436"
                           z3="4.1314"
                           zFract="0.48094618"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.63774"
                           xFract="0.19065324"
                           y3="1.79749"
                           yFract="0.20925012"
                           z3="3.2661"
                           zFract="0.38021454"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35048"
                           xFract="0.62286221"
                           y3="5.78364"
                           yFract="0.67328741"
                           z3="2.77379"
                           zFract="0.32290355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48613"
                           xFract="0.87147835"
                           y3="5.56065"
                           yFract="0.64732861"
                           z3="0.84519"
                           zFract="0.0983906"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.43184"
                           xFract="0.86515832"
                           y3="3.27891"
                           yFract="0.38170578"
                           z3="2.9264"
                           zFract="0.34066924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76564"
                           xFract="0.67119198"
                           y3="3.04076"
                           yFract="0.35398217"
                           z3="0.57204"
                           zFract="0.06659255"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.77822"
                           xFract="0.90548125"
                           y3="1.10694"
                           yFract="0.12886154"
                           z3="1.45051"
                           zFract="0.16885735"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77529"
                           xFract="0.67231536"
                           y3="0.7793"
                           yFract="0.09072018"
                           z3="3.57545"
                           zFract="0.41622671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24007"
                           xFract="0.61000912"
                           y3="7.38189"
                           yFract="0.85934352"
                           z3="1.2545"
                           zFract="0.14603935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94051"
                           xFract="0.92437382"
                           y3="7.4410"
                           yFract="0.86622466"
                           z3="3.67768"
                           zFract="0.42812755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.15182"
                           xFract="0.36691093"
                           y3="7.10215"
                           yFract="0.82677832"
                           z3="7.76118"
                           zFract="0.90349758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.89489"
                           xFract="0.10417629"
                           y3="6.8941"
                           yFract="0.80255872"
                           z3="5.00452"
                           zFract="0.58258818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8135"
                           xFract="0.32752628"
                           y3="5.38008"
                           yFract="0.62630802"
                           z3="4.84184"
                           zFract="0.56365021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.89157"
                           xFract="0.1037898"
                           y3="5.36291"
                           yFract="0.62430922"
                           z3="7.20936"
                           zFract="0.83925889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.47776"
                           xFract="0.87050398"
                           y3="3.18365"
                           yFract="0.37061633"
                           z3="6.60801"
                           zFract="0.7692543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92198"
                           xFract="0.5729795"
                           y3="3.24271"
                           yFract="0.37749165"
                           z3="5.5563"
                           zFract="0.64682221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04361"
                           xFract="0.35431394"
                           y3="7.30465"
                           yFract="0.85035183"
                           z3="3.28431"
                           zFract="0.38233441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.97726"
                           xFract="0.11376518"
                           y3="7.31624"
                           yFract="0.85170105"
                           z3="1.02694"
                           zFract="0.11954855"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.21892"
                           xFract="0.3747222"
                           y3="4.88496"
                           yFract="0.56866991"
                           z3="1.60624"
                           zFract="0.18698625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.76142"
                           xFract="0.08863873"
                           y3="5.31082"
                           yFract="0.6182453"
                           z3="3.32378"
                           zFract="0.3869292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40282"
                           xFract="0.62895524"
                           y3="5.31506"
                           yFract="0.61873888"
                           z3="8.15322"
                           zFract="0.9491359"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67575"
                           xFract="0.89355247"
                           y3="5.54199"
                           yFract="0.64515635"
                           z3="5.67627"
                           zFract="0.66078821"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.80709"
                           xFract="0.32678008"
                           y3="3.66625"
                           yFract="0.42679696"
                           z3="7.25133"
                           zFract="0.84414472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.2083"
                           xFract="0.1406611"
                           y3="2.98753"
                           yFract="0.34778553"
                           z3="5.4759"
                           zFract="0.63746266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.08822"
                           xFract="0.3595071"
                           y3="1.09555"
                           yFract="0.1275356"
                           z3="5.04951"
                           zFract="0.58782557"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25208"
                           xFract="0.14575764"
                           y3="0.99812"
                           yFract="0.11619354"
                           z3="8.24067"
                           zFract="0.95931616"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.43921"
                           xFract="0.63319148"
                           y3="8.11547"
                           yFract="0.94474133"
                           z3="5.85602"
                           zFract="0.68171334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4699"
                           xFract="0.86958898"
                           y3="7.50469"
                           yFract="0.87363897"
                           z3="7.28007"
                           zFract="0.84749041"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.72242"
                           xFract="0.43333584"
                           y3="3.08693"
                           yFract="0.35935693"
                           z3="3.37744"
                           zFract="0.39317589"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53562"
                           xFract="0.06235281"
                           y3="3.2636"
                           yFract="0.37992351"
                           z3="0.86481"
                           zFract="0.10067461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00234"
                           xFract="0.3495096"
                           y3="1.02251"
                           yFract="0.11903284"
                           z3="1.05504"
                           zFract="0.12281974"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30603"
                           xFract="0.61768768"
                           y3="1.10429"
                           yFract="0.12855305"
                           z3="7.58824"
                           zFract="0.88336522"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.98138"
                           xFract="0.92913159"
                           y3="1.65608"
                           yFract="0.19278825"
                           z3="5.10533"
                           zFract="0.59432371"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81904"
                           xFract="0.7938208"
                           y3="6.80762"
                           yFract="0.79249138"
                           z3="2.16421"
                           zFract="0.25194088"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16488"
                           xFract="0.48484367"
                           y3="3.94832"
                           yFract="0.4596334"
                           z3="0.18843"
                           zFract="0.02193559"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.34238"
                           xFract="0.50550687"
                           y3="8.33706"
                           yFract="0.97053715"
                           z3="4.13807"
                           zFract="0.48172266"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.48099"
                           xFract="0.98729239"
                           y3="4.0621"
                           yFract="0.47287881"
                           z3="4.26822"
                           zFract="0.49687373"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0850"
                           xFract="0.47554465"
                           y3="8.37867"
                           yFract="0.97538107"
                           z3="0.28938"
                           zFract="0.03368742"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.23151"
                           xFract="0.72542503"
                           y3="2.06155"
                           yFract="0.23998998"
                           z3="2.17226"
                           zFract="0.252878"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13693"
                           xFract="0.71441474"
                           y3="6.46297"
                           yFract="0.75236984"
                           z3="6.67185"
                           zFract="0.77668606"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.30239"
                           xFract="0.26802674"
                           y3="6.39017"
                           yFract="0.74389502"
                           z3="6.24732"
                           zFract="0.72726551"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.27025"
                           xFract="0.96275964"
                           y3="4.42319"
                           yFract="0.51491416"
                           z3="8.1199"
                           zFract="0.94525704"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.05672"
                           xFract="0.23942771"
                           y3="6.1144"
                           yFract="0.71179197"
                           z3="2.21655"
                           zFract="0.2580339"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.69566"
                           xFract="0.08098345"
                           y3="0.3244"
                           yFract="0.03776418"
                           z3="4.46806"
                           zFract="0.52013758"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2210"
                           xFract="0.25855194"
                           y3="1.95802"
                           yFract="0.22793781"
                           z3="6.68945"
                           zFract="0.77873492"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.46193"
                           xFract="0.98507357"
                           y3="8.41267"
                           yFract="0.9793391"
                           z3="0.13948"
                           zFract="0.0162372"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.23361"
                           xFract="0.2600199"
                           y3="2.72172"
                           yFract="0.31684195"
                           z3="1.72865"
                           zFract="0.20123629"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.12272"
                           xFract="0.71276052"
                           y3="1.95014"
                           yFract="0.22702048"
                           z3="6.13203"
                           zFract="0.71384432"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.65697"
                           xFract="0.54212905"
                           y3="4.68618"
                           yFract="0.54552946"
                           z3="4.11763"
                           zFract="0.47934319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6455"
                           xFract="0.1915566"
                           y3="1.80717"
                           yFract="0.21037699"
                           z3="3.26649"
                           zFract="0.38025994"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3534"
                           xFract="0.62320214"
                           y3="5.79029"
                           yFract="0.67406155"
                           z3="2.76722"
                           zFract="0.32213872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48433"
                           xFract="0.87126881"
                           y3="5.56455"
                           yFract="0.64778261"
                           z3="0.84147"
                           zFract="0.09795754"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.43514"
                           xFract="0.86554248"
                           y3="3.28439"
                           yFract="0.38234372"
                           z3="2.92654"
                           zFract="0.34068554"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.76944"
                           xFract="0.67163435"
                           y3="3.03958"
                           yFract="0.3538448"
                           z3="0.56048"
                           zFract="0.06524682"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.7859"
                           xFract="0.9063753"
                           y3="1.1026"
                           yFract="0.12835631"
                           z3="1.45252"
                           zFract="0.16909134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78341"
                           xFract="0.67326063"
                           y3="0.77457"
                           yFract="0.09016955"
                           z3="3.58114"
                           zFract="0.4168891"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24396"
                           xFract="0.61046196"
                           y3="7.37713"
                           yFract="0.8587894"
                           z3="1.26078"
                           zFract="0.14677042"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94699"
                           xFract="0.92512817"
                           y3="7.44413"
                           yFract="0.86658903"
                           z3="3.68391"
                           zFract="0.4288528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.14932"
                           xFract="0.3666199"
                           y3="7.09365"
                           yFract="0.82578881"
                           z3="7.76375"
                           zFract="0.90379676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.89017"
                           xFract="0.10362683"
                           y3="6.88991"
                           yFract="0.80207095"
                           z3="4.99721"
                           zFract="0.5817372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8078"
                           xFract="0.32686273"
                           y3="5.37769"
                           yFract="0.62602979"
                           z3="4.83308"
                           zFract="0.56263044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88759"
                           xFract="0.10332648"
                           y3="5.36063"
                           yFract="0.6240438"
                           z3="7.20524"
                           zFract="0.83877927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.47435"
                           xFract="0.87010701"
                           y3="3.18578"
                           yFract="0.37086429"
                           z3="6.59681"
                           zFract="0.76795048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9164"
                           xFract="0.57232992"
                           y3="3.24252"
                           yFract="0.37746953"
                           z3="5.55997"
                           zFract="0.64724945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03995"
                           xFract="0.35388787"
                           y3="7.29947"
                           yFract="0.84974881"
                           z3="3.28319"
                           zFract="0.38220402"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.97283"
                           xFract="0.11324947"
                           y3="7.31478"
                           yFract="0.85153109"
                           z3="1.02359"
                           zFract="0.11915857"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22152"
                           xFract="0.37502487"
                           y3="4.87355"
                           yFract="0.56734165"
                           z3="1.61205"
                           zFract="0.18766261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.75258"
                           xFract="0.08760964"
                           y3="5.3046"
                           yFract="0.61752121"
                           z3="3.32747"
                           zFract="0.38735877"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40421"
                           xFract="0.62911705"
                           y3="5.31897"
                           yFract="0.61919406"
                           z3="8.15961"
                           zFract="0.94987977"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67467"
                           xFract="0.89342675"
                           y3="5.54472"
                           yFract="0.64547416"
                           z3="5.67824"
                           zFract="0.66101754"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.79924"
                           xFract="0.32586624"
                           y3="3.67053"
                           yFract="0.4272952"
                           z3="7.2451"
                           zFract="0.84341947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.21151"
                           xFract="0.14103479"
                           y3="2.98593"
                           yFract="0.34759927"
                           z3="5.47631"
                           zFract="0.63751038"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.08271"
                           xFract="0.35886567"
                           y3="1.10028"
                           yFract="0.12808623"
                           z3="5.05013"
                           zFract="0.58789775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2572"
                           xFract="0.14635367"
                           y3="0.99994"
                           yFract="0.11640541"
                           z3="8.24695"
                           zFract="0.96004723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44441"
                           xFract="0.63379683"
                           y3="8.11952"
                           yFract="0.9452128"
                           z3="5.86919"
                           zFract="0.68324649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46844"
                           xFract="0.86941902"
                           y3="7.50525"
                           yFract="0.87370416"
                           z3="7.27893"
                           zFract="0.8473577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.72928"
                           xFract="0.43413443"
                           y3="3.08532"
                           yFract="0.3591695"
                           z3="3.37807"
                           zFract="0.39324923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5298"
                           xFract="0.06167529"
                           y3="3.26202"
                           yFract="0.37973957"
                           z3="0.86269"
                           zFract="0.10042781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99598"
                           xFract="0.34876922"
                           y3="1.02854"
                           yFract="0.11973481"
                           z3="1.05972"
                           zFract="0.12336455"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30838"
                           xFract="0.61796125"
                           y3="1.10782"
                           yFract="0.12896398"
                           z3="7.5863"
                           zFract="0.88313938"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.98786"
                           xFract="0.92988594"
                           y3="1.65783"
                           yFract="0.19299197"
                           z3="5.09711"
                           zFract="0.5933668"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81719"
                           xFract="0.79360544"
                           y3="6.8088"
                           yFract="0.79262874"
                           z3="2.17028"
                           zFract="0.2526475"/>
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                           x3="4.16545"
                           xFract="0.48491003"
                           y3="3.94644"
                           yFract="0.45941455"
                           z3="0.19089"
                           zFract="0.02222196"/>
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                           x3="4.34215"
                           xFract="0.5054801"
                           y3="8.33673"
                           yFract="0.97049874"
                           z3="4.14651"
                           zFract="0.48270518"/>
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                           id="a36"
                           x3="8.47944"
                           xFract="0.98711195"
                           y3="4.06205"
                           yFract="0.47287299"
                           z3="4.27634"
                           zFract="0.497819"/>
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                           xFract="0.26810474"
                           y3="6.38704"
                           yFract="0.74353065"
                           z3="6.25294"
                           zFract="0.72791975"/>
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                           x3="8.27223"
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                           y3="4.42699"
                           yFract="0.51535653"
                           z3="8.11978"
                           zFract="0.94524307"/>
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                           x3="2.0475"
                           xFract="0.23835439"
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                           z3="2.21683"
                           zFract="0.2580665"/>
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                           z3="1.72372"
                           zFract="0.20066238"/>
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                           x3="6.11797"
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                           y3="1.94779"
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                           z3="6.1191"
                           zFract="0.71233911"/>
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                           x3="4.66328"
                           xFract="0.54286361"
                           y3="4.68186"
                           yFract="0.54502655"
                           z3="4.10421"
                           zFract="0.47778093"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.65311"
                           xFract="0.1924425"
                           y3="1.81673"
                           yFract="0.2114899"
                           z3="3.26684"
                           zFract="0.38030068"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35639"
                           xFract="0.62355021"
                           y3="5.79671"
                           yFract="0.67480892"
                           z3="2.76086"
                           zFract="0.32139834"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48255"
                           xFract="0.8710616"
                           y3="5.56847"
                           yFract="0.64823895"
                           z3="0.83782"
                           zFract="0.09753264"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.43845"
                           xFract="0.86592781"
                           y3="3.28986"
                           yFract="0.38298049"
                           z3="2.92673"
                           zFract="0.34070766"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77325"
                           xFract="0.67207788"
                           y3="3.03836"
                           yFract="0.35370278"
                           z3="0.54897"
                           zFract="0.06390691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.79352"
                           xFract="0.90726236"
                           y3="1.09822"
                           yFract="0.12784642"
                           z3="1.45447"
                           zFract="0.16931834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79156"
                           xFract="0.67420939"
                           y3="0.76991"
                           yFract="0.08962707"
                           z3="3.58673"
                           zFract="0.41753984"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.24795"
                           xFract="0.61092645"
                           y3="7.37253"
                           yFract="0.8582539"
                           z3="1.26697"
                           zFract="0.14749102"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95319"
                           xFract="0.92584993"
                           y3="7.44751"
                           yFract="0.86698251"
                           z3="3.68987"
                           zFract="0.42954662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.14685"
                           xFract="0.36633236"
                           y3="7.08521"
                           yFract="0.82480629"
                           z3="7.76632"
                           zFract="0.90409594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.88575"
                           xFract="0.10311228"
                           y3="6.8859"
                           yFract="0.80160414"
                           z3="4.99021"
                           zFract="0.58092232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.80237"
                           xFract="0.32623061"
                           y3="5.37503"
                           yFract="0.62572014"
                           z3="4.82421"
                           zFract="0.56159786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88391"
                           xFract="0.10289808"
                           y3="5.3585"
                           yFract="0.62379584"
                           z3="7.20102"
                           zFract="0.83828801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.47086"
                           xFract="0.86970073"
                           y3="3.18813"
                           yFract="0.37113786"
                           z3="6.58593"
                           zFract="0.76668391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91077"
                           xFract="0.57167452"
                           y3="3.2425"
                           yFract="0.3774672"
                           z3="5.56352"
                           zFract="0.64766271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03635"
                           xFract="0.35346879"
                           y3="7.29432"
                           yFract="0.84914929"
                           z3="3.28202"
                           zFract="0.38206782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.96857"
                           xFract="0.11275356"
                           y3="7.31311"
                           yFract="0.85133668"
                           z3="1.02039"
                           zFract="0.11878605"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22425"
                           xFract="0.37534268"
                           y3="4.86198"
                           yFract="0.56599476"
                           z3="1.61766"
                           zFract="0.18831568"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.74381"
                           xFract="0.08658871"
                           y3="5.29833"
                           yFract="0.61679131"
                           z3="3.33097"
                           zFract="0.38776621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4055"
                           xFract="0.62926722"
                           y3="5.32294"
                           yFract="0.61965621"
                           z3="8.16589"
                           zFract="0.95061084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67337"
                           xFract="0.89327541"
                           y3="5.54741"
                           yFract="0.64578731"
                           z3="5.68008"
                           zFract="0.66123174"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.79153"
                           xFract="0.3249687"
                           y3="3.67485"
                           yFract="0.4277981"
                           z3="7.23896"
                           zFract="0.8427047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.21478"
                           xFract="0.14141545"
                           y3="2.98451"
                           yFract="0.34743397"
                           z3="5.47666"
                           zFract="0.63755113"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.07728"
                           xFract="0.35823355"
                           y3="1.10497"
                           yFract="0.12863221"
                           z3="5.05087"
                           zFract="0.58798389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26222"
                           xFract="0.14693806"
                           y3="1.00184"
                           yFract="0.1166266"
                           z3="8.25296"
                           zFract="0.96074687"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44958"
                           xFract="0.63439868"
                           y3="8.12342"
                           yFract="0.94566681"
                           z3="5.88226"
                           zFract="0.684768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4671"
                           xFract="0.86926302"
                           y3="7.50595"
                           yFract="0.87378565"
                           z3="7.27799"
                           zFract="0.84724828"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.73614"
                           xFract="0.43493302"
                           y3="3.08378"
                           yFract="0.35899023"
                           z3="3.37871"
                           zFract="0.39332374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52402"
                           xFract="0.06100243"
                           y3="3.26045"
                           yFract="0.37955681"
                           z3="0.86055"
                           zFract="0.10017869"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9897"
                           xFract="0.34803815"
                           y3="1.03479"
                           yFract="0.12046239"
                           z3="1.06462"
                           zFract="0.12393497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31064"
                           xFract="0.61822434"
                           y3="1.11128"
                           yFract="0.12936677"
                           z3="7.58453"
                           zFract="0.88293333"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="7.99426"
                           xFract="0.93063098"
                           y3="1.65915"
                           yFract="0.19314563"
                           z3="5.08866"
                           zFract="0.59238312"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81548"
                           xFract="0.79340638"
                           y3="6.80985"
                           yFract="0.79275097"
                           z3="2.17635"
                           zFract="0.25335412"/>
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                           id="a34"
                           x3="4.16596"
                           xFract="0.4849694"
                           y3="3.94504"
                           yFract="0.45925157"
                           z3="0.19292"
                           zFract="0.02245828"/>
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                           id="a35"
                           x3="4.3416"
                           xFract="0.50541607"
                           y3="8.33673"
                           yFract="0.97049874"
                           z3="4.15581"
                           zFract="0.48378781"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.47755"
                           xFract="0.98689193"
                           y3="4.0619"
                           yFract="0.47285552"
                           z3="4.28529"
                           zFract="0.49886089"/>
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                           id="a37"
                           x3="4.07352"
                           xFract="0.47420824"
                           y3="8.37627"
                           yFract="0.97510168"
                           z3="0.31301"
                           zFract="0.03643824"/>
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                           id="a38"
                           x3="6.24342"
                           xFract="0.7268115"
                           y3="2.06226"
                           yFract="0.24007263"
                           z3="2.17287"
                           zFract="0.25294901"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14557"
                           xFract="0.71542055"
                           y3="6.45089"
                           yFract="0.75096358"
                           z3="6.68839"
                           zFract="0.77861152"/>
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                           id="a40"
                           x3="2.30315"
                           xFract="0.26811522"
                           y3="6.38401"
                           yFract="0.74317792"
                           z3="6.2597"
                           zFract="0.72870669"/>
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                           xFract="0.96315661"
                           y3="4.42999"
                           yFract="0.51570576"
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                           zFract="0.9452745"/>
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                           x3="2.03735"
                           xFract="0.2371728"
                           y3="6.10037"
                           yFract="0.71015871"
                           z3="2.21692"
                           zFract="0.25807698"/>
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                           id="a43"
                           x3="0.7092"
                           xFract="0.08255967"
                           y3="0.32958"
                           yFract="0.0383672"
                           z3="4.46469"
                           zFract="0.51974527"/>
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                           id="a44"
                           x3="2.20644"
                           xFract="0.25685697"
                           y3="1.96577"
                           yFract="0.22884"
                           z3="6.70348"
                           zFract="0.78036819"/>
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                           x3="8.44232"
                           xFract="0.98279072"
                           y3="8.40384"
                           yFract="0.97831117"
                           z3="0.14015"
                           zFract="0.0163152"/>
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                           x3="2.2255"
                           xFract="0.25907579"
                           y3="2.73779"
                           yFract="0.3187127"
                           z3="1.7190"
                           zFract="0.20011291"/>
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                           x3="6.11361"
                           xFract="0.71170001"
                           y3="1.94523"
                           yFract="0.22644889"
                           z3="6.10609"
                           zFract="0.71082458"/>
                     <atom elementType="O"
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                           x3="4.66892"
                           xFract="0.54352018"
                           y3="4.6769"
                           yFract="0.54444915"
                           z3="4.09119"
                           zFract="0.47626524"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.66058"
                           xFract="0.1933121"
                           y3="1.82616"
                           yFract="0.21258767"
                           z3="3.26715"
                           zFract="0.38033677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35941"
                           xFract="0.62390177"
                           y3="5.80288"
                           yFract="0.67552718"
                           z3="2.75475"
                           zFract="0.32068706"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4808"
                           xFract="0.87085787"
                           y3="5.57242"
                           yFract="0.64869878"
                           z3="0.83424"
                           zFract="0.09711588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.44177"
                           xFract="0.8663143"
                           y3="3.29531"
                           yFract="0.38361494"
                           z3="2.92697"
                           zFract="0.3407356"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.77708"
                           xFract="0.67252374"
                           y3="3.03708"
                           yFract="0.35355377"
                           z3="0.53753"
                           zFract="0.06257516"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.80107"
                           xFract="0.90814127"
                           y3="1.0938"
                           yFract="0.12733188"
                           z3="1.45637"
                           zFract="0.16953953"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79974"
                           xFract="0.67516165"
                           y3="0.76532"
                           yFract="0.08909274"
                           z3="3.59221"
                           zFract="0.41817778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.25203"
                           xFract="0.61140141"
                           y3="7.36814"
                           yFract="0.85774285"
                           z3="1.27303"
                           zFract="0.14819648"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95908"
                           xFract="0.9265356"
                           y3="7.45116"
                           yFract="0.86740741"
                           z3="3.69553"
                           zFract="0.43020551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.14441"
                           xFract="0.36604831"
                           y3="7.07685"
                           yFract="0.82383309"
                           z3="7.76892"
                           zFract="0.90439861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.88167"
                           xFract="0.10263732"
                           y3="6.88207"
                           yFract="0.80115828"
                           z3="4.98356"
                           zFract="0.58014817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.79722"
                           xFract="0.32563109"
                           y3="5.37211"
                           yFract="0.62538021"
                           z3="4.81526"
                           zFract="0.56055597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.88053"
                           xFract="0.10250461"
                           y3="5.35654"
                           yFract="0.62356767"
                           z3="7.19671"
                           zFract="0.83778628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.46729"
                           xFract="0.86928514"
                           y3="3.19071"
                           yFract="0.37143821"
                           z3="6.57538"
                           zFract="0.76545576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90508"
                           xFract="0.57101213"
                           y3="3.24265"
                           yFract="0.37748467"
                           z3="5.56695"
                           zFract="0.648062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03282"
                           xFract="0.35305785"
                           y3="7.2892"
                           yFract="0.84855326"
                           z3="3.28081"
                           zFract="0.38192696"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.96448"
                           xFract="0.11227743"
                           y3="7.31125"
                           yFract="0.85112015"
                           z3="1.01734"
                           zFract="0.11843099"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.22709"
                           xFract="0.37567329"
                           y3="4.85026"
                           yFract="0.5646304"
                           z3="1.62308"
                           zFract="0.18894664"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.73512"
                           xFract="0.08557708"
                           y3="5.29199"
                           yFract="0.61605325"
                           z3="3.33428"
                           zFract="0.38815153"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40669"
                           xFract="0.62940575"
                           y3="5.32696"
                           yFract="0.62012419"
                           z3="8.17205"
                           zFract="0.95132794"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67186"
                           xFract="0.89309963"
                           y3="5.55006"
                           yFract="0.6460958"
                           z3="5.68179"
                           zFract="0.6614308"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78396"
                           xFract="0.32408746"
                           y3="3.67922"
                           yFract="0.42830683"
                           z3="7.23294"
                           zFract="0.8420039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.21811"
                           xFract="0.14180311"
                           y3="2.98327"
                           yFract="0.34728962"
                           z3="5.47697"
                           zFract="0.63758722"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.07193"
                           xFract="0.35761074"
                           y3="1.10961"
                           yFract="0.12917236"
                           z3="5.05172"
                           zFract="0.58808284"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26712"
                           xFract="0.14750848"
                           y3="1.0038"
                           yFract="0.11685477"
                           z3="8.25869"
                           zFract="0.96141391"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45471"
                           xFract="0.63499588"
                           y3="8.12718"
                           yFract="0.94610452"
                           z3="5.89521"
                           zFract="0.68627554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46588"
                           xFract="0.869121"
                           y3="7.5068"
                           yFract="0.8738846"
                           z3="7.27725"
                           zFract="0.84716213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.74301"
                           xFract="0.43573277"
                           y3="3.08229"
                           yFract="0.35881677"
                           z3="3.37934"
                           zFract="0.39339708"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51827"
                           xFract="0.06033305"
                           y3="3.25889"
                           yFract="0.3793752"
                           z3="0.85839"
                           zFract="0.09992724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98349"
                           xFract="0.34731523"
                           y3="1.04126"
                           yFract="0.12121557"
                           z3="1.06974"
                           zFract="0.124531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3128"
                           xFract="0.61847579"
                           y3="1.11469"
                           yFract="0.12976374"
                           z3="7.58293"
                           zFract="0.88274707"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.00059"
                           xFract="0.93136787"
                           y3="1.66004"
                           yFract="0.19324924"
                           z3="5.07998"
                           zFract="0.59137266"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81401"
                           xFract="0.79323525"
                           y3="6.8108"
                           yFract="0.79286157"
                           z3="2.18239"
                           zFract="0.25405726"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16643"
                           xFract="0.48502411"
                           y3="3.94412"
                           yFract="0.45914447"
                           z3="0.19447"
                           zFract="0.02263872"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.3407"
                           xFract="0.5053113"
                           y3="8.33705"
                           yFract="0.97053599"
                           z3="4.16592"
                           zFract="0.48496474"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.47528"
                           xFract="0.98662768"
                           y3="4.06162"
                           yFract="0.47282293"
                           z3="4.29509"
                           zFract="0.50000173"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06795"
                           xFract="0.47355982"
                           y3="8.3752"
                           yFract="0.97497712"
                           z3="0.32351"
                           zFract="0.03766058"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.2500"
                           xFract="0.72757749"
                           y3="2.06234"
                           yFract="0.24008195"
                           z3="2.17312"
                           zFract="0.25297811"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14951"
                           xFract="0.71587921"
                           y3="6.4440"
                           yFract="0.7501615"
                           z3="6.69623"
                           zFract="0.7795242"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.30264"
                           xFract="0.26805585"
                           y3="6.38103"
                           yFract="0.74283101"
                           z3="6.26747"
                           zFract="0.72961122"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.27449"
                           xFract="0.96325323"
                           y3="4.43214"
                           yFract="0.51595605"
                           z3="8.12072"
                           zFract="0.9453525"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.02633"
                           xFract="0.23588994"
                           y3="6.09471"
                           yFract="0.70949981"
                           z3="2.21677"
                           zFract="0.25805951"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.71562"
                           xFract="0.08330704"
                           y3="0.33223"
                           yFract="0.03867569"
                           z3="4.46254"
                           zFract="0.51949499"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.19902"
                           xFract="0.25599319"
                           y3="1.96898"
                           yFract="0.22921369"
                           z3="6.71038"
                           zFract="0.78117143"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.43182"
                           xFract="0.98156839"
                           y3="8.4001"
                           yFract="0.97787579"
                           z3="0.13977"
                           zFract="0.01627096"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.22154"
                           xFract="0.2586148"
                           y3="2.7453"
                           yFract="0.31958696"
                           z3="1.71449"
                           zFract="0.19958789"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.10964"
                           xFract="0.71123785"
                           y3="1.94244"
                           yFract="0.2261241"
                           z3="6.09302"
                           zFract="0.70930307"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.6739"
                           xFract="0.54409991"
                           y3="4.67131"
                           yFract="0.5437984"
                           z3="4.07858"
                           zFract="0.47479728"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.66789"
                           xFract="0.19416308"
                           y3="1.83546"
                           yFract="0.2136703"
                           z3="3.26741"
                           zFract="0.38036704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36247"
                           xFract="0.624258"
                           y3="5.80875"
                           yFract="0.67621052"
                           z3="2.74891"
                           zFract="0.32000721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47907"
                           xFract="0.87065648"
                           y3="5.57639"
                           yFract="0.64916094"
                           z3="0.83074"
                           zFract="0.09670844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.44508"
                           xFract="0.86669962"
                           y3="3.30073"
                           yFract="0.3842459"
                           z3="2.92725"
                           zFract="0.34076819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78093"
                           xFract="0.67297193"
                           y3="3.03575"
                           yFract="0.35339894"
                           z3="0.52617"
                           zFract="0.06125271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.80854"
                           xFract="0.90901087"
                           y3="1.08935"
                           yFract="0.12681385"
                           z3="1.45822"
                           zFract="0.16975489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80793"
                           xFract="0.67611506"
                           y3="0.76079"
                           yFract="0.08856539"
                           z3="3.5976"
                           zFract="0.41880525"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.25618"
                           xFract="0.61188452"
                           y3="7.36397"
                           yFract="0.85725741"
                           z3="1.27893"
                           zFract="0.14888331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.96465"
                           xFract="0.92718401"
                           y3="7.45508"
                           yFract="0.86786375"
                           z3="3.70087"
                           zFract="0.43082715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.14202"
                           xFract="0.36577009"
                           y3="7.06857"
                           yFract="0.82286919"
                           z3="7.77155"
                           zFract="0.90470478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.87797"
                           xFract="0.10220659"
                           y3="6.87839"
                           yFract="0.80072988"
                           z3="4.9773"
                           zFract="0.57941943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.79233"
                           xFract="0.32506183"
                           y3="5.36895"
                           yFract="0.62501235"
                           z3="4.80624"
                           zFract="0.55950593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87748"
                           xFract="0.10214955"
                           y3="5.35475"
                           yFract="0.62335929"
                           z3="7.1923"
                           zFract="0.8372729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.46363"
                           xFract="0.86885907"
                           y3="3.19351"
                           yFract="0.37176416"
                           z3="6.56515"
                           zFract="0.76426486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89933"
                           xFract="0.57034276"
                           y3="3.24296"
                           yFract="0.37752075"
                           z3="5.57025"
                           zFract="0.64844617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.02935"
                           xFract="0.3526539"
                           y3="7.28413"
                           yFract="0.84796305"
                           z3="3.27956"
                           zFract="0.38178145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.96056"
                           xFract="0.11182109"
                           y3="7.30918"
                           yFract="0.85087918"
                           z3="1.01445"
                           zFract="0.11809456"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.23004"
                           xFract="0.37601671"
                           y3="4.83842"
                           yFract="0.56325208"
                           z3="1.62831"
                           zFract="0.18955547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.72652"
                           xFract="0.08457594"
                           y3="5.28561"
                           yFract="0.61531054"
                           z3="3.33737"
                           zFract="0.38851125"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40776"
                           xFract="0.62953031"
                           y3="5.33101"
                           yFract="0.62059566"
                           z3="8.17809"
                           zFract="0.95203108"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.67012"
                           xFract="0.89289707"
                           y3="5.55266"
                           yFract="0.64639847"
                           z3="5.68335"
                           zFract="0.66161241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77655"
                           xFract="0.32322485"
                           y3="3.68365"
                           yFract="0.42882253"
                           z3="7.22703"
                           zFract="0.8413159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.22148"
                           xFract="0.14219542"
                           y3="2.98222"
                           yFract="0.34716738"
                           z3="5.47721"
                           zFract="0.63761516"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.06667"
                           xFract="0.35699841"
                           y3="1.1142"
                           yFract="0.12970669"
                           z3="5.0527"
                           zFract="0.58819693"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27189"
                           xFract="0.14806377"
                           y3="1.00581"
                           yFract="0.11708875"
                           z3="8.26415"
                           zFract="0.96204953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4598"
                           xFract="0.63558842"
                           y3="8.13077"
                           yFract="0.94652244"
                           z3="5.90804"
                           zFract="0.68776911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4648"
                           xFract="0.86899528"
                           y3="7.50779"
                           yFract="0.87399984"
                           z3="7.27673"
                           zFract="0.8471016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.74988"
                           xFract="0.43653253"
                           y3="3.08085"
                           yFract="0.35864914"
                           z3="3.37997"
                           zFract="0.39347042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51256"
                           xFract="0.05966834"
                           y3="3.25734"
                           yFract="0.37919476"
                           z3="0.85621"
                           zFract="0.09967346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.97739"
                           xFract="0.34660511"
                           y3="1.04794"
                           yFract="0.12199321"
                           z3="1.0751"
                           zFract="0.12515497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31487"
                           xFract="0.61871677"
                           y3="1.11805"
                           yFract="0.13015488"
                           z3="7.58149"
                           zFract="0.88257944"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.00683"
                           xFract="0.93209429"
                           y3="1.66052"
                           yFract="0.19330512"
                           z3="5.07107"
                           zFract="0.59033542"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81287"
                           xFract="0.79310254"
                           y3="6.81167"
                           yFract="0.79296285"
                           z3="2.18841"
                           zFract="0.25475806"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16687"
                           xFract="0.48507533"
                           y3="3.94367"
                           yFract="0.45909209"
                           z3="0.19555"
                           zFract="0.02276444"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33945"
                           xFract="0.50516578"
                           y3="8.33769"
                           yFract="0.97061049"
                           z3="4.17681"
                           zFract="0.48623247"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4726"
                           xFract="0.98631569"
                           y3="4.06118"
                           yFract="0.47277171"
                           z3="4.30574"
                           zFract="0.50124152"/>
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                           id="a37"
                           x3="4.0625"
                           xFract="0.47292537"
                           y3="8.37417"
                           yFract="0.97485722"
                           z3="0.33316"
                           zFract="0.03878395"/>
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                           xFract="0.72839238"
                           y3="2.06223"
                           yFract="0.24006914"
                           z3="2.17334"
                           zFract="0.25300372"/>
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                           xFract="0.71630179"
                           y3="6.43656"
                           yFract="0.74929539"
                           z3="6.70372"
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                           x3="2.30154"
                           xFract="0.26792779"
                           y3="6.37804"
                           yFract="0.74248294"
                           z3="6.27614"
                           zFract="0.73062051"/>
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                           x3="8.27469"
                           xFract="0.96327651"
                           y3="4.43343"
                           yFract="0.51610622"
                           z3="8.12179"
                           zFract="0.94547706"/>
                     <atom elementType="O"
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                           x3="2.0145"
                           xFract="0.23451278"
                           y3="6.08988"
                           yFract="0.70893754"
                           z3="2.21637"
                           zFract="0.25801295"/>
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                           xFract="0.0840288"
                           y3="0.33492"
                           yFract="0.03898884"
                           z3="4.46009"
                           zFract="0.51920978"/>
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                           id="a44"
                           x3="2.19154"
                           xFract="0.25512243"
                           y3="1.9717"
                           yFract="0.22953033"
                           z3="6.7172"
                           zFract="0.78196537"/>
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                           id="a45"
                           x3="8.42097"
                           xFract="0.98030532"
                           y3="8.39683"
                           yFract="0.97749512"
                           z3="0.13889"
                           zFract="0.01616852"/>
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                           id="a46"
                           x3="2.21762"
                           xFract="0.25815846"
                           y3="2.75248"
                           yFract="0.3204228"
                           z3="1.71018"
                           zFract="0.19908616"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.10611"
                           xFract="0.71082691"
                           y3="1.93941"
                           yFract="0.22577137"
                           z3="6.07991"
                           zFract="0.70777691"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.67823"
                           xFract="0.54460398"
                           y3="4.66513"
                           yFract="0.54307897"
                           z3="4.06641"
                           zFract="0.47338054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67506"
                           xFract="0.19499775"
                           y3="1.84464"
                           yFract="0.21473897"
                           z3="3.26763"
                           zFract="0.38039265"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36554"
                           xFract="0.62461538"
                           y3="5.8143"
                           yFract="0.67685661"
                           z3="2.74337"
                           zFract="0.31936228"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47737"
                           xFract="0.87045858"
                           y3="5.58038"
                           yFract="0.64962542"
                           z3="0.82733"
                           zFract="0.09631147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4484"
                           xFract="0.86708611"
                           y3="3.30612"
                           yFract="0.38487336"
                           z3="2.92758"
                           zFract="0.34080661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78481"
                           xFract="0.67342361"
                           y3="3.03437"
                           yFract="0.35323829"
                           z3="0.5149"
                           zFract="0.05994074"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.81594"
                           xFract="0.90987233"
                           y3="1.08488"
                           yFract="0.12629348"
                           z3="1.46003"
                           zFract="0.16996559"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81614"
                           xFract="0.67707081"
                           y3="0.75634"
                           yFract="0.08804735"
                           z3="3.60288"
                           zFract="0.4194199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26037"
                           xFract="0.61237229"
                           y3="7.36007"
                           yFract="0.8568034"
                           z3="1.28464"
                           zFract="0.14954802"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.96985"
                           xFract="0.92778936"
                           y3="7.4593"
                           yFract="0.86835501"
                           z3="3.70587"
                           zFract="0.43140922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.13968"
                           xFract="0.36549768"
                           y3="7.06039"
                           yFract="0.82191694"
                           z3="7.77424"
                           zFract="0.90501793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.87468"
                           xFract="0.1018236"
                           y3="6.87488"
                           yFract="0.80032127"
                           z3="4.97145"
                           zFract="0.57873842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.78769"
                           xFract="0.32452168"
                           y3="5.36555"
                           yFract="0.62461655"
                           z3="4.79717"
                           zFract="0.55845007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87475"
                           xFract="0.10183175"
                           y3="5.35312"
                           yFract="0.62316954"
                           z3="7.1878"
                           zFract="0.83674904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.4599"
                           xFract="0.86842485"
                           y3="3.19652"
                           yFract="0.37211456"
                           z3="6.55524"
                           zFract="0.76311121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89353"
                           xFract="0.56966757"
                           y3="3.24344"
                           yFract="0.37757663"
                           z3="5.57342"
                           zFract="0.64881519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.02596"
                           xFract="0.35225926"
                           y3="7.2791"
                           yFract="0.84737749"
                           z3="3.27827"
                           zFract="0.38163128"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.95681"
                           xFract="0.11138455"
                           y3="7.30692"
                           yFract="0.85061609"
                           z3="1.01171"
                           zFract="0.11777559"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.23307"
                           xFract="0.37636943"
                           y3="4.82647"
                           yFract="0.56186095"
                           z3="1.63337"
                           zFract="0.19014452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.71801"
                           xFract="0.08358527"
                           y3="5.27918"
                           yFract="0.61456201"
                           z3="3.34024"
                           zFract="0.38884535"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40871"
                           xFract="0.62964091"
                           y3="5.3351"
                           yFract="0.62107179"
                           z3="8.1840"
                           zFract="0.95271907"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66816"
                           xFract="0.8926689"
                           y3="5.55523"
                           yFract="0.64669765"
                           z3="5.68478"
                           zFract="0.66177888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7693"
                           xFract="0.32238086"
                           y3="3.68813"
                           yFract="0.42934406"
                           z3="7.22123"
                           zFract="0.84064071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.2249"
                           xFract="0.14259355"
                           y3="2.98135"
                           yFract="0.34706611"
                           z3="5.4774"
                           zFract="0.63763727"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0615"
                           xFract="0.35639656"
                           y3="1.11874"
                           yFract="0.13023521"
                           z3="5.0538"
                           zFract="0.58832498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2765"
                           xFract="0.14860043"
                           y3="1.00786"
                           yFract="0.1173274"
                           z3="8.26932"
                           zFract="0.96265138"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46486"
                           xFract="0.63617746"
                           y3="8.1342"
                           yFract="0.94692174"
                           z3="5.92073"
                           zFract="0.68924638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46385"
                           xFract="0.86888468"
                           y3="7.50893"
                           yFract="0.87413255"
                           z3="7.27642"
                           zFract="0.84706551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.75676"
                           xFract="0.43733344"
                           y3="3.07946"
                           yFract="0.35848733"
                           z3="3.3806"
                           zFract="0.39354376"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50688"
                           xFract="0.05900712"
                           y3="3.2558"
                           yFract="0.37901549"
                           z3="0.8540"
                           zFract="0.09941619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.97141"
                           xFract="0.34590897"
                           y3="1.05482"
                           yFract="0.12279413"
                           z3="1.08069"
                           zFract="0.12580572"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31683"
                           xFract="0.61894493"
                           y3="1.12137"
                           yFract="0.13054137"
                           z3="7.58023"
                           zFract="0.88243276"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.01298"
                           xFract="0.93281022"
                           y3="1.66057"
                           yFract="0.19331094"
                           z3="5.06193"
                           zFract="0.58927141"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81216"
                           xFract="0.79301989"
                           y3="6.81247"
                           yFract="0.79305598"
                           z3="2.1944"
                           zFract="0.25545537"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16731"
                           xFract="0.48512655"
                           y3="3.94369"
                           yFract="0.45909441"
                           z3="0.19611"
                           zFract="0.02282964"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33784"
                           xFract="0.50497836"
                           y3="8.33863"
                           yFract="0.97071992"
                           z3="4.18843"
                           zFract="0.48758518"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4695"
                           xFract="0.98595481"
                           y3="4.06057"
                           yFract="0.47270069"
                           z3="4.31727"
                           zFract="0.50258376"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.05717"
                           xFract="0.47230489"
                           y3="8.37316"
                           yFract="0.97473964"
                           z3="0.34197"
                           zFract="0.03980955"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.26439"
                           xFract="0.72925267"
                           y3="2.06194"
                           yFract="0.24003538"
                           z3="2.1735"
                           zFract="0.25302235"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15644"
                           xFract="0.71668595"
                           y3="6.42858"
                           yFract="0.74836642"
                           z3="6.71086"
                           zFract="0.78122731"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.29982"
                           xFract="0.26772756"
                           y3="6.37498"
                           yFract="0.74212671"
                           z3="6.28554"
                           zFract="0.73171479"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.27424"
                           xFract="0.96322413"
                           y3="4.43386"
                           yFract="0.51615628"
                           z3="8.12324"
                           zFract="0.94564586"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.00195"
                           xFract="0.2330518"
                           y3="6.08586"
                           yFract="0.70846956"
                           z3="2.2157"
                           zFract="0.25793495"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.72781"
                           xFract="0.08472611"
                           y3="0.33762"
                           yFract="0.03930315"
                           z3="4.45734"
                           zFract="0.51888964"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.18402"
                           xFract="0.25424701"
                           y3="1.9739"
                           yFract="0.22978643"
                           z3="6.72393"
                           zFract="0.78274882"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.40986"
                           xFract="0.97901198"
                           y3="8.39407"
                           yFract="0.97717383"
                           z3="0.13751"
                           zFract="0.01600787"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.21375"
                           xFract="0.25770795"
                           y3="2.75932"
                           yFract="0.32121906"
                           z3="1.70608"
                           zFract="0.19860887"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.10302"
                           xFract="0.7104672"
                           y3="1.93612"
                           yFract="0.22538837"
                           z3="6.0668"
                           zFract="0.70625074"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68193"
                           xFract="0.5450347"
                           y3="4.6584"
                           yFract="0.54229552"
                           z3="4.05468"
                           zFract="0.47201503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O3O4O4/rB:;;;;s4;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68207"
                           xFract="0.1958138"
                           y3="1.85369"
                           yFract="0.2157925"
                           z3="3.2678"
                           zFract="0.38041244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3686"
                           xFract="0.6249716"
                           y3="5.81949"
                           yFract="0.67746079"
                           z3="2.73816"
                           zFract="0.31875577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47571"
                           xFract="0.87026533"
                           y3="5.58441"
                           yFract="0.65009456"
                           z3="0.8240"
                           zFract="0.09592382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45171"
                           xFract="0.86747144"
                           y3="3.31148"
                           yFract="0.38549733"
                           z3="2.92794"
                           zFract="0.34084852"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.78872"
                           xFract="0.67387878"
                           y3="3.03293"
                           yFract="0.35307066"
                           z3="0.50371"
                           zFract="0.05863809"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.82325"
                           xFract="0.9107233"
                           y3="1.08039"
                           yFract="0.12577079"
                           z3="1.46179"
                           zFract="0.17017048"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82436"
                           xFract="0.67802772"
                           y3="0.75194"
                           yFract="0.08753514"
                           z3="3.60805"
                           zFract="0.42002176"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26459"
                           xFract="0.61286355"
                           y3="7.35648"
                           yFract="0.85638548"
                           z3="1.29014"
                           zFract="0.15018829"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.97466"
                           xFract="0.9283493"
                           y3="7.46381"
                           yFract="0.86888003"
                           z3="3.71051"
                           zFract="0.43194937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.13741"
                           xFract="0.36523342"
                           y3="7.05232"
                           yFract="0.82097749"
                           z3="7.77699"
                           zFract="0.90533806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.87184"
                           xFract="0.10149299"
                           y3="6.87151"
                           yFract="0.79992896"
                           z3="4.96603"
                           zFract="0.57810747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.78331"
                           xFract="0.32401179"
                           y3="5.36193"
                           yFract="0.62419513"
                           z3="4.78807"
                           zFract="0.55739071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87234"
                           xFract="0.10155119"
                           y3="5.35166"
                           yFract="0.62299958"
                           z3="7.18322"
                           zFract="0.83621587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.45607"
                           xFract="0.867979"
                           y3="3.19974"
                           yFract="0.37248941"
                           z3="6.54565"
                           zFract="0.76199482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88766"
                           xFract="0.56898423"
                           y3="3.24409"
                           yFract="0.3776523"
                           z3="5.57648"
                           zFract="0.64917141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.02265"
                           xFract="0.35187394"
                           y3="7.27411"
                           yFract="0.8467966"
                           z3="3.27694"
                           zFract="0.38147645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.95323"
                           xFract="0.11096779"
                           y3="7.30447"
                           yFract="0.85033088"
                           z3="1.00911"
                           zFract="0.11747292"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.23616"
                           xFract="0.37672915"
                           y3="4.81443"
                           yFract="0.56045935"
                           z3="1.63827"
                           zFract="0.19071494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.7096"
                           xFract="0.08260624"
                           y3="5.27271"
                           yFract="0.61380882"
                           z3="3.34287"
                           zFract="0.38915152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40953"
                           xFract="0.62973636"
                           y3="5.33922"
                           yFract="0.62155141"
                           z3="8.1898"
                           zFract="0.95339426"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66597"
                           xFract="0.89241396"
                           y3="5.55775"
                           yFract="0.64699101"
                           z3="5.68607"
                           zFract="0.66192905"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76222"
                           xFract="0.32155666"
                           y3="3.69268"
                           yFract="0.42987374"
                           z3="7.21556"
                           zFract="0.83998065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.22835"
                           xFract="0.14299517"
                           y3="2.98068"
                           yFract="0.34698811"
                           z3="5.47753"
                           zFract="0.63765241"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.05643"
                           xFract="0.35580635"
                           y3="1.12323"
                           yFract="0.1307579"
                           z3="5.05502"
                           zFract="0.588467"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28093"
                           xFract="0.14911613"
                           y3="1.00994"
                           yFract="0.11756954"
                           z3="8.27421"
                           zFract="0.96322064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46988"
                           xFract="0.63676185"
                           y3="8.13747"
                           yFract="0.9473024"
                           z3="5.93327"
                           zFract="0.69070619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46304"
                           xFract="0.86879039"
                           y3="7.51021"
                           yFract="0.87428156"
                           z3="7.27631"
                           zFract="0.8470527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.76364"
                           xFract="0.43813436"
                           y3="3.07811"
                           yFract="0.35833017"
                           z3="3.38122"
                           zFract="0.39361593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50125"
                           xFract="0.05835171"
                           y3="3.25426"
                           yFract="0.37883621"
                           z3="0.85177"
                           zFract="0.09915659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.96556"
                           xFract="0.34522795"
                           y3="1.06189"
                           yFract="0.12361716"
                           z3="1.08651"
                           zFract="0.12648324"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3187"
                           xFract="0.61916263"
                           y3="1.12465"
                           yFract="0.1309232"
                           z3="7.57915"
                           zFract="0.88230703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.01903"
                           xFract="0.93351452"
                           y3="1.66021"
                           yFract="0.19326903"
                           z3="5.05257"
                           zFract="0.58818179"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81196"
                           xFract="0.7929966"
                           y3="6.81323"
                           yFract="0.79314445"
                           z3="2.20033"
                           zFract="0.25614569"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16775"
                           xFract="0.48517778"
                           y3="3.94417"
                           yFract="0.45915029"
                           z3="0.19616"
                           zFract="0.02283546"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.33585"
                           xFract="0.5047467"
                           y3="8.33988"
                           yFract="0.97086544"
                           z3="4.20075"
                           zFract="0.48901938"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.46596"
                           xFract="0.98554271"
                           y3="4.05977"
                           yFract="0.47260756"
                           z3="4.32966"
                           zFract="0.50402611"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.05197"
                           xFract="0.47169955"
                           y3="8.37214"
                           yFract="0.9746209"
                           z3="0.34998"
                           zFract="0.04074201"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.2722"
                           xFract="0.73016185"
                           y3="2.06149"
                           yFract="0.239983"
                           z3="2.17359"
                           zFract="0.25303283"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15941"
                           xFract="0.71703169"
                           y3="6.42008"
                           yFract="0.74737691"
                           z3="6.7176"
                           zFract="0.78201193"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2975"
                           xFract="0.26745749"
                           y3="6.3718"
                           yFract="0.74175652"
                           z3="6.29554"
                           zFract="0.73287891"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.27313"
                           xFract="0.96309491"
                           y3="4.43342"
                           yFract="0.51610506"
                           z3="8.12505"
                           zFract="0.94585656"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.98874"
                           xFract="0.23151399"
                           y3="6.08259"
                           yFract="0.70808889"
                           z3="2.21473"
                           zFract="0.25782203"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.7336"
                           xFract="0.08540014"
                           y3="0.34032"
                           yFract="0.03961747"
                           z3="4.45429"
                           zFract="0.51853458"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.17647"
                           xFract="0.25336809"
                           y3="1.97556"
                           yFract="0.22997968"
                           z3="6.73057"
                           zFract="0.7835218"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.39857"
                           xFract="0.97769768"
                           y3="8.39182"
                           yFract="0.9769119"
                           z3="0.13564"
                           zFract="0.01579018"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.20992"
                           xFract="0.25726209"
                           y3="2.76584"
                           yFract="0.32197807"
                           z3="1.70216"
                           zFract="0.19815253"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.10039"
                           xFract="0.71016103"
                           y3="1.93258"
                           yFract="0.22497627"
                           z3="6.05369"
                           zFract="0.70472458"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68504"
                           xFract="0.54539675"
                           y3="4.65117"
                           yFract="0.54145386"
                           z3="4.0434"
                           zFract="0.47070189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O3O3O4/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68892"
                           xFract="0.19661123"
                           y3="1.86262"
                           yFract="0.21683206"
                           z3="3.26792"
                           zFract="0.38042641"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.37165"
                           xFract="0.62532666"
                           y3="5.82429"
                           yFract="0.67801957"
                           z3="2.7333"
                           zFract="0.31819001"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47407"
                           xFract="0.87007442"
                           y3="5.58846"
                           yFract="0.65056603"
                           z3="0.82077"
                           zFract="0.0955478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45501"
                           xFract="0.8678556"
                           y3="3.3168"
                           yFract="0.38611664"
                           z3="2.92835"
                           zFract="0.34089625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79266"
                           xFract="0.67433745"
                           y3="3.03143"
                           yFract="0.35289604"
                           z3="0.49262"
                           zFract="0.05734708"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.83048"
                           xFract="0.91156496"
                           y3="1.07589"
                           yFract="0.12524694"
                           z3="1.46352"
                           zFract="0.17037187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83258"
                           xFract="0.67898463"
                           y3="0.74761"
                           yFract="0.08703107"
                           z3="3.61313"
                           zFract="0.42061313"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.26882"
                           xFract="0.61335598"
                           y3="7.35321"
                           yFract="0.85600482"
                           z3="1.2954"
                           zFract="0.15080062"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.97908"
                           xFract="0.92886384"
                           y3="7.46864"
                           yFract="0.8694423"
                           z3="3.71477"
                           zFract="0.43244529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.13519"
                           xFract="0.36497499"
                           y3="7.04437"
                           yFract="0.82005201"
                           z3="7.77983"
                           zFract="0.90566867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86946"
                           xFract="0.10121592"
                           y3="6.86828"
                           yFract="0.79955295"
                           z3="4.96106"
                           zFract="0.5775289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.77918"
                           xFract="0.32353101"
                           y3="5.35808"
                           yFract="0.62374695"
                           z3="4.77894"
                           zFract="0.55632787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.87025"
                           xFract="0.10130789"
                           y3="5.35037"
                           yFract="0.62284941"
                           z3="7.17856"
                           zFract="0.83567339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.45215"
                           xFract="0.86752266"
                           y3="3.20316"
                           yFract="0.37288754"
                           z3="6.53637"
                           zFract="0.76091451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88172"
                           xFract="0.56829274"
                           y3="3.24491"
                           yFract="0.37774776"
                           z3="5.57941"
                           zFract="0.6495125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.01942"
                           xFract="0.35149793"
                           y3="7.26918"
                           yFract="0.84622268"
                           z3="3.27558"
                           zFract="0.38131813"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.94979"
                           xFract="0.11056733"
                           y3="7.30183"
                           yFract="0.85002355"
                           z3="1.00666"
                           zFract="0.11718771"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2393"
                           xFract="0.37709468"
                           y3="4.80232"
                           yFract="0.55904959"
                           z3="1.64302"
                           zFract="0.1912679"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.70128"
                           xFract="0.08163769"
                           y3="5.2662"
                           yFract="0.61305098"
                           z3="3.34527"
                           zFract="0.38943091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41022"
                           xFract="0.62981669"
                           y3="5.34337"
                           yFract="0.62203452"
                           z3="8.19549"
                           zFract="0.95405665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66354"
                           xFract="0.89213108"
                           y3="5.56023"
                           yFract="0.64727971"
                           z3="5.68722"
                           zFract="0.66206292"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7553"
                           xFract="0.32075108"
                           y3="3.69731"
                           yFract="0.43041273"
                           z3="7.2100"
                           zFract="0.8393334"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.23184"
                           xFract="0.14340145"
                           y3="2.9802"
                           yFract="0.34693223"
                           z3="5.47759"
                           zFract="0.63765939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.05145"
                           xFract="0.35522661"
                           y3="1.12765"
                           yFract="0.13127244"
                           z3="5.05637"
                           zFract="0.58862416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28517"
                           xFract="0.14960972"
                           y3="1.01204"
                           yFract="0.117814"
                           z3="8.27882"
                           zFract="0.9637573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47486"
                           xFract="0.63734159"
                           y3="8.14055"
                           yFract="0.94766095"
                           z3="5.94568"
                           zFract="0.69215087"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46235"
                           xFract="0.86871007"
                           y3="7.51164"
                           yFract="0.87444803"
                           z3="7.27642"
                           zFract="0.84706551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.77053"
                           xFract="0.43893644"
                           y3="3.07678"
                           yFract="0.35817534"
                           z3="3.38185"
                           zFract="0.39368927"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49565"
                           xFract="0.05769981"
                           y3="3.25274"
                           yFract="0.37865927"
                           z3="0.84952"
                           zFract="0.09889466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.95987"
                           xFract="0.34456557"
                           y3="1.06914"
                           yFract="0.12446115"
                           z3="1.09257"
                           zFract="0.12718869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32048"
                           xFract="0.61936984"
                           y3="1.12791"
                           yFract="0.13130271"
                           z3="7.57824"
                           zFract="0.8822011"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.0250"
                           xFract="0.9342095"
                           y3="1.65944"
                           yFract="0.19317939"
                           z3="5.04298"
                           zFract="0.5870654"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81238"
                           xFract="0.7930455"
                           y3="6.81398"
                           yFract="0.79323176"
                           z3="2.20622"
                           zFract="0.25683136"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16822"
                           xFract="0.48523249"
                           y3="3.9451"
                           yFract="0.45925855"
                           z3="0.19567"
                           zFract="0.02277841"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.3335"
                           xFract="0.50447313"
                           y3="8.34141"
                           yFract="0.97104355"
                           z3="4.21374"
                           zFract="0.49053158"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.46195"
                           xFract="0.9850759"
                           y3="4.05879"
                           yFract="0.47249348"
                           z3="4.34293"
                           zFract="0.5055709"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.04688"
                           xFract="0.47110701"
                           y3="8.37109"
                           yFract="0.97449867"
                           z3="0.3572"
                           zFract="0.04158251"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.28041"
                           xFract="0.73111759"
                           y3="2.06086"
                           yFract="0.23990966"
                           z3="2.17362"
                           zFract="0.25303632"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16202"
                           xFract="0.71733553"
                           y3="6.41111"
                           yFract="0.74633269"
                           z3="6.72394"
                           zFract="0.78274999"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.29457"
                           xFract="0.2671164"
                           y3="6.36842"
                           yFract="0.74136305"
                           z3="6.3060"
                           zFract="0.73409659"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.27136"
                           xFract="0.96288886"
                           y3="4.43213"
                           yFract="0.51595489"
                           z3="8.12721"
                           zFract="0.94610801"/>
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                           x3="1.97495"
                           xFract="0.22990867"
                           y3="6.08002"
                           yFract="0.70778971"
                           z3="2.21345"
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                           yFract="0.03993062"
                           z3="4.45095"
                           zFract="0.51814577"/>
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                           x3="2.16892"
                           xFract="0.25248918"
                           y3="1.97667"
                           yFract="0.2301089"
                           z3="6.73714"
                           zFract="0.78428663"/>
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                           xFract="0.97637291"
                           y3="8.39007"
                           yFract="0.97670818"
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                           zFract="0.01551661"/>
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                           xFract="0.25681972"
                           y3="2.77206"
                           yFract="0.32270215"
                           z3="1.69843"
                           zFract="0.19771831"/>
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                           x3="6.09823"
                           xFract="0.70990958"
                           y3="1.92878"
                           yFract="0.22453391"
                           z3="6.04061"
                           zFract="0.7032019"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68756"
                           xFract="0.5456901"
                           y3="4.64349"
                           yFract="0.54055981"
                           z3="4.03256"
                           zFract="0.46943998"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O3O3O4/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.69561"
                           xFract="0.19739003"
                           y3="1.87143"
                           yFract="0.21785766"
                           z3="3.2680"
                           zFract="0.38043572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.37467"
                           xFract="0.62567823"
                           y3="5.82867"
                           yFract="0.67852946"
                           z3="2.72882"
                           zFract="0.31766848"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47248"
                           xFract="0.86988932"
                           y3="5.59255"
                           yFract="0.65104216"
                           z3="0.81763"
                           zFract="0.09518227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45831"
                           xFract="0.86823976"
                           y3="3.32209"
                           yFract="0.38673247"
                           z3="2.92879"
                           zFract="0.34094747"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.79663"
                           xFract="0.6747996"
                           y3="3.02988"
                           yFract="0.3527156"
                           z3="0.48161"
                           zFract="0.05606538"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.83761"
                           xFract="0.91239498"
                           y3="1.07137"
                           yFract="0.12472075"
                           z3="1.46523"
                           zFract="0.17057094"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8408"
                           xFract="0.67994154"
                           y3="0.74332"
                           yFract="0.08653166"
                           z3="3.61812"
                           zFract="0.42119403"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.27305"
                           xFract="0.6138484"
                           y3="7.35032"
                           yFract="0.85566838"
                           z3="1.30039"
                           zFract="0.15138152"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98306"
                           xFract="0.92932717"
                           y3="7.4738"
                           yFract="0.87004299"
                           z3="3.71864"
                           zFract="0.4328958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.13306"
                           xFract="0.36472703"
                           y3="7.03654"
                           yFract="0.8191405"
                           z3="7.78277"
                           zFract="0.90601093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86758"
                           xFract="0.10099707"
                           y3="6.86518"
                           yFract="0.79919207"
                           z3="4.95657"
                           zFract="0.5770062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.77527"
                           xFract="0.32307584"
                           y3="5.35402"
                           yFract="0.62327431"
                           z3="4.7698"
                           zFract="0.55526386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86847"
                           xFract="0.10110068"
                           y3="5.34923"
                           yFract="0.6227167"
                           z3="7.17383"
                           zFract="0.83512276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.44814"
                           xFract="0.86705584"
                           y3="3.20676"
                           yFract="0.37330662"
                           z3="6.52738"
                           zFract="0.75986796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87571"
                           xFract="0.5675931"
                           y3="3.24589"
                           yFract="0.37786184"
                           z3="5.58224"
                           zFract="0.64984195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.01628"
                           xFract="0.35113239"
                           y3="7.2643"
                           yFract="0.84565459"
                           z3="3.27419"
                           zFract="0.38115631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.94649"
                           xFract="0.11018317"
                           y3="7.29902"
                           yFract="0.84969643"
                           z3="1.00434"
                           zFract="0.11691763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24248"
                           xFract="0.37746488"
                           y3="4.79014"
                           yFract="0.55763169"
                           z3="1.64763"
                           zFract="0.19180456"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.69306"
                           xFract="0.08068078"
                           y3="5.25965"
                           yFract="0.61228847"
                           z3="3.34743"
                           zFract="0.38968236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41077"
                           xFract="0.62988072"
                           y3="5.34754"
                           yFract="0.62251996"
                           z3="8.20107"
                           zFract="0.95470623"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.66087"
                           xFract="0.89182025"
                           y3="5.56266"
                           yFract="0.64756259"
                           z3="5.68823"
                           zFract="0.6621805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74856"
                           xFract="0.31996646"
                           y3="3.70201"
                           yFract="0.43095986"
                           z3="7.20457"
                           zFract="0.83870128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.23536"
                           xFract="0.14381122"
                           y3="2.97992"
                           yFract="0.34689964"
                           z3="5.4776"
                           zFract="0.63766056"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.04657"
                           xFract="0.35465852"
                           y3="1.13202"
                           yFract="0.13178116"
                           z3="5.05785"
                           zFract="0.58879645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2892"
                           xFract="0.15007886"
                           y3="1.01415"
                           yFract="0.11805963"
                           z3="8.28315"
                           zFract="0.96426136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4798"
                           xFract="0.63791666"
                           y3="8.14346"
                           yFract="0.94799971"
                           z3="5.95793"
                           zFract="0.69357692"/>
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                           x3="7.46179"
                           xFract="0.86864487"
                           y3="7.51321"
                           yFract="0.8746308"
                           z3="7.27672"
                           zFract="0.84710043"/>
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                           id="a28"
                           x3="3.77744"
                           xFract="0.43974085"
                           y3="3.07548"
                           yFract="0.358024"
                           z3="3.38248"
                           zFract="0.39376261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49008"
                           xFract="0.05705139"
                           y3="3.25122"
                           yFract="0.37848232"
                           z3="0.84725"
                           zFract="0.0986304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.95434"
                           xFract="0.34392181"
                           y3="1.07657"
                           yFract="0.1253261"
                           z3="1.09886"
                           zFract="0.12792093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32216"
                           xFract="0.61956541"
                           y3="1.13115"
                           yFract="0.13167989"
                           z3="7.57751"
                           zFract="0.88211612"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.03087"
                           xFract="0.93489284"
                           y3="1.65827"
                           yFract="0.19304319"
                           z3="5.03317"
                           zFract="0.58592339"/>
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                           id="a33"
                           x3="6.81348"
                           xFract="0.79317355"
                           y3="6.81474"
                           yFract="0.79332023"
                           z3="2.21206"
                           zFract="0.25751121"/>
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                           x3="4.16873"
                           xFract="0.48529186"
                           y3="3.94646"
                           yFract="0.45941688"
                           z3="0.19464"
                           zFract="0.02265851"/>
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                           xFract="0.50415532"
                           y3="8.34324"
                           yFract="0.97125658"
                           z3="4.22734"
                           zFract="0.49211479"/>
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                           id="a36"
                           x3="8.45747"
                           xFract="0.98455437"
                           y3="4.0576"
                           yFract="0.47235495"
                           z3="4.35706"
                           zFract="0.50721581"/>
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                           xFract="0.47052728"
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                           yFract="0.97437178"
                           z3="0.36368"
                           zFract="0.04233686"/>
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                           x3="6.28901"
                           xFract="0.73211874"
                           y3="2.06008"
                           yFract="0.23981885"
                           z3="2.17356"
                           zFract="0.25302933"/>
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                           xFract="0.71759979"
                           y3="6.40167"
                           yFract="0.74523376"
                           z3="6.72985"
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                           xFract="0.2667043"
                           y3="6.36479"
                           yFract="0.74094047"
                           z3="6.31677"
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                           xFract="0.96260714"
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                           yFract="0.51570809"
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                           yFract="0.70756504"
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                           x3="0.74461"
                           xFract="0.08668184"
                           y3="0.34567"
                           yFract="0.04024027"
                           z3="4.44732"
                           zFract="0.51772319"/>
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                           x3="2.16138"
                           xFract="0.25161143"
                           y3="1.97721"
                           yFract="0.23017176"
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                           y3="8.38882"
                           yFract="0.97656266"
                           z3="0.13048"
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                           xFract="0.25637852"
                           y3="2.77799"
                           yFract="0.32339248"
                           z3="1.69487"
                           zFract="0.19730388"/>
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                           xFract="0.70971401"
                           y3="1.92471"
                           yFract="0.22406011"
                           z3="6.02757"
                           zFract="0.70168388"/>
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                           x3="4.68955"
                           xFract="0.54592177"
                           y3="4.6354"
                           yFract="0.53961803"
                           z3="4.02217"
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                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O1O4O1O4O0O3O3O4/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.70215"
                           xFract="0.19815136"
                           y3="1.88014"
                           yFract="0.21887161"
                           z3="3.26802"
                           zFract="0.38043805"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.37764"
                           xFract="0.62602397"
                           y3="5.8326"
                           yFract="0.67898696"
                           z3="2.72474"
                           zFract="0.31719352"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47092"
                           xFract="0.86970772"
                           y3="5.59667"
                           yFract="0.65152178"
                           z3="0.8146"
                           zFract="0.09482954"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.46161"
                           xFract="0.86862392"
                           y3="3.32735"
                           yFract="0.3873448"
                           z3="2.92928"
                           zFract="0.34100451"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.80064"
                           xFract="0.67526642"
                           y3="3.02827"
                           yFract="0.35252818"
                           z3="0.4707"
                           zFract="0.05479532"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.84467"
                           xFract="0.91321685"
                           y3="1.06685"
                           yFract="0.12419457"
                           z3="1.4669"
                           zFract="0.17076535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84903"
                           xFract="0.68089961"
                           y3="0.73909"
                           yFract="0.08603924"
                           z3="3.62302"
                           zFract="0.42176445"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.27725"
                           xFract="0.61433733"
                           y3="7.34782"
                           yFract="0.85537735"
                           z3="1.30508"
                           zFract="0.15192749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98661"
                           xFract="0.92974043"
                           y3="7.4793"
                           yFract="0.87068326"
                           z3="3.7221"
                           zFract="0.43329859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1310"
                           xFract="0.36448722"
                           y3="7.02883"
                           yFract="0.81824296"
                           z3="7.78583"
                           zFract="0.90636715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86621"
                           xFract="0.10083758"
                           y3="6.8622"
                           yFract="0.79884516"
                           z3="4.95257"
                           zFract="0.57654055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.77159"
                           xFract="0.32264744"
                           y3="5.34975"
                           yFract="0.62277723"
                           z3="4.76065"
                           zFract="0.55419869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86698"
                           xFract="0.10092722"
                           y3="5.34825"
                           yFract="0.62260261"
                           z3="7.16905"
                           zFract="0.83456631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.44401"
                           xFract="0.86657506"
                           y3="3.21055"
                           yFract="0.37374783"
                           z3="6.51868"
                           zFract="0.75885518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86962"
                           xFract="0.56688415"
                           y3="3.24704"
                           yFract="0.37799572"
                           z3="5.58496"
                           zFract="0.65015859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.01323"
                           xFract="0.35077733"
                           y3="7.25948"
                           yFract="0.84509348"
                           z3="3.27277"
                           zFract="0.38099101"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.94332"
                           xFract="0.10981414"
                           y3="7.29604"
                           yFract="0.84934952"
                           z3="1.00214"
                           zFract="0.11666152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24568"
                           xFract="0.37783739"
                           y3="4.7779"
                           yFract="0.5562068"
                           z3="1.65212"
                           zFract="0.19232725"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.68492"
                           xFract="0.07973318"
                           y3="5.25305"
                           yFract="0.61152015"
                           z3="3.34936"
                           zFract="0.38990703"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41118"
                           xFract="0.62992844"
                           y3="5.35173"
                           yFract="0.62300773"
                           z3="8.20654"
                           zFract="0.95534301"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65797"
                           xFract="0.89148266"
                           y3="5.56505"
                           yFract="0.64784082"
                           z3="5.68911"
                           zFract="0.66228294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74199"
                           xFract="0.31920163"
                           y3="3.7068"
                           yFract="0.43151748"
                           z3="7.19926"
                           zFract="0.83808313"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.23891"
                           xFract="0.14422449"
                           y3="2.97983"
                           yFract="0.34688916"
                           z3="5.47754"
                           zFract="0.63765357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.04178"
                           xFract="0.35410091"
                           y3="1.13632"
                           yFract="0.13228174"
                           z3="5.05947"
                           zFract="0.58898504"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29302"
                           xFract="0.15052356"
                           y3="1.01627"
                           yFract="0.11830643"
                           z3="8.28721"
                           zFract="0.964734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4847"
                           xFract="0.63848708"
                           y3="8.14618"
                           yFract="0.94831636"
                           z3="5.97004"
                           zFract="0.69498668"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46135"
                           xFract="0.86859365"
                           y3="7.51491"
                           yFract="0.8748287"
                           z3="7.27722"
                           zFract="0.84715864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.78435"
                           xFract="0.44054526"
                           y3="3.07418"
                           yFract="0.35787267"
                           z3="3.3831"
                           zFract="0.39383479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.48454"
                           xFract="0.05640646"
                           y3="3.24971"
                           yFract="0.37830654"
                           z3="0.84495"
                           zFract="0.09836266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.94899"
                           xFract="0.343299"
                           y3="1.08416"
                           yFract="0.12620967"
                           z3="1.1054"
                           zFract="0.12868227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32375"
                           xFract="0.61975051"
                           y3="1.13439"
                           yFract="0.13205706"
                           z3="7.57696"
                           zFract="0.88205209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.03665"
                           xFract="0.93556571"
                           y3="1.65669"
                           yFract="0.19285926"
                           z3="5.02312"
                           zFract="0.58475345"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81535"
                           xFract="0.79339124"
                           y3="6.81554"
                           yFract="0.79341336"
                           z3="2.21784"
                           zFract="0.25818407"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.16932"
                           xFract="0.48536054"
                           y3="3.94823"
                           yFract="0.45962293"
                           z3="0.19304"
                           zFract="0.02247225"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.32766"
                           xFract="0.50379328"
                           y3="8.34536"
                           yFract="0.97150338"
                           z3="4.24153"
                           zFract="0.49376668"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4525"
                           xFract="0.9839758"
                           y3="4.05624"
                           yFract="0.47219663"
                           z3="4.37204"
                           zFract="0.50895966"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.03703"
                           xFract="0.46996035"
                           y3="8.36886"
                           yFract="0.97423907"
                           z3="0.36945"
                           zFract="0.04300856"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.29801"
                           xFract="0.73316645"
                           y3="2.05913"
                           yFract="0.23970826"
                           z3="2.17341"
                           zFract="0.25301187"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16622"
                           xFract="0.71782446"
                           y3="6.39182"
                           yFract="0.7440871"
                           z3="6.73533"
                           zFract="0.78407592"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2869"
                           xFract="0.26622352"
                           y3="6.36087"
                           yFract="0.74048414"
                           z3="6.32773"
                           zFract="0.73662623"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.26589"
                           xFract="0.96225208"
                           y3="4.42708"
                           yFract="0.515367"
                           z3="8.13239"
                           zFract="0.94671103"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.94591"
                           xFract="0.22652805"
                           y3="6.07675"
                           yFract="0.70740905"
                           z3="2.20988"
                           zFract="0.25725743"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.74987"
                           xFract="0.08729417"
                           y3="0.34827"
                           yFract="0.04054295"
                           z3="4.4434"
                           zFract="0.51726685"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15386"
                           xFract="0.25073601"
                           y3="1.9772"
                           yFract="0.2301706"
                           z3="6.75007"
                           zFract="0.78579184"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.36451"
                           xFract="0.97373267"
                           y3="8.38807"
                           yFract="0.97647535"
                           z3="0.12722"
                           zFract="0.01480999"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.19856"
                           xFract="0.25593964"
                           y3="2.78366"
                           yFract="0.32405254"
                           z3="1.69148"
                           zFract="0.19690924"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.09533"
                           xFract="0.70957199"
                           y3="1.92037"
                           yFract="0.22355488"
                           z3="6.01457"
                           zFract="0.70017052"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69104"
                           xFract="0.54609522"
                           y3="4.62698"
                           yFract="0.53863784"
                           z3="4.01223"
                           zFract="0.46707332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.70853"
                           xFract="0.19889408"
                           y3="1.88874"
                           yFract="0.21987275"
                           z3="3.2680"
                           zFract="0.38043572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.38055"
                           xFract="0.62636273"
                           y3="5.83604"
                           yFract="0.67938742"
                           z3="2.72108"
                           zFract="0.31676745"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4694"
                           xFract="0.86953077"
                           y3="5.60083"
                           yFract="0.65200606"
                           z3="0.81167"
                           zFract="0.09448845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.46491"
                           xFract="0.86900808"
                           y3="3.33258"
                           yFract="0.38795363"
                           z3="2.9298"
                           zFract="0.34106505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8047"
                           xFract="0.67573905"
                           y3="3.0266"
                           yFract="0.35233377"
                           z3="0.45986"
                           zFract="0.05353341"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.85164"
                           xFract="0.91402825"
                           y3="1.06232"
                           yFract="0.12366722"
                           z3="1.46856"
                           zFract="0.17095859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85726"
                           xFract="0.68185769"
                           y3="0.73489"
                           yFract="0.08555031"
                           z3="3.62784"
                           zFract="0.42232556"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28142"
                           xFract="0.61482277"
                           y3="7.34575"
                           yFract="0.85513638"
                           z3="1.30946"
                           zFract="0.15243738"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9897"
                           xFract="0.93010014"
                           y3="7.48515"
                           yFract="0.87136427"
                           z3="3.72515"
                           zFract="0.43365365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.12903"
                           xFract="0.36425789"
                           y3="7.02125"
                           yFract="0.81736056"
                           z3="7.78902"
                           zFract="0.9067385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86538"
                           xFract="0.10074096"
                           y3="6.85932"
                           yFract="0.7985099"
                           z3="4.94907"
                           zFract="0.57613311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76813"
                           xFract="0.32224465"
                           y3="5.34528"
                           yFract="0.62225687"
                           z3="4.75151"
                           zFract="0.55313468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86576"
                           xFract="0.1007852"
                           y3="5.3474"
                           yFract="0.62250366"
                           z3="7.16422"
                           zFract="0.83400404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.43978"
                           xFract="0.86608264"
                           y3="3.21452"
                           yFract="0.37420998"
                           z3="6.51025"
                           zFract="0.75787382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86345"
                           xFract="0.56616588"
                           y3="3.24834"
                           yFract="0.37814705"
                           z3="5.58758"
                           zFract="0.65046359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.01026"
                           xFract="0.35043159"
                           y3="7.25471"
                           yFract="0.84453819"
                           z3="3.27132"
                           zFract="0.38082221"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.94026"
                           xFract="0.10945792"
                           y3="7.29291"
                           yFract="0.84898515"
                           z3="1.00005"
                           zFract="0.11641822"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24889"
                           xFract="0.37821108"
                           y3="4.76561"
                           yFract="0.55477609"
                           z3="1.6565"
                           zFract="0.19283714"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.67687"
                           xFract="0.07879606"
                           y3="5.24639"
                           yFract="0.61074485"
                           z3="3.35104"
                           zFract="0.39010261"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41144"
                           xFract="0.62995871"
                           y3="5.35593"
                           yFract="0.62349666"
                           z3="8.21191"
                           zFract="0.95596814"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65481"
                           xFract="0.8911148"
                           y3="5.56741"
                           yFract="0.64811555"
                           z3="5.68984"
                           zFract="0.66236792"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73559"
                           xFract="0.31845659"
                           y3="3.71167"
                           yFract="0.43208441"
                           z3="7.19406"
                           zFract="0.83747778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.24249"
                           xFract="0.14464124"
                           y3="2.97994"
                           yFract="0.34690196"
                           z3="5.47742"
                           zFract="0.6376396"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.03709"
                           xFract="0.35355493"
                           y3="1.14056"
                           yFract="0.13277533"
                           z3="5.06123"
                           zFract="0.58918993"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2966"
                           xFract="0.15094032"
                           y3="1.01839"
                           yFract="0.11855322"
                           z3="8.29099"
                           zFract="0.96517404"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48958"
                           xFract="0.63905518"
                           y3="8.14872"
                           yFract="0.94861204"
                           z3="5.98201"
                           zFract="0.69638013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46102"
                           xFract="0.86855524"
                           y3="7.51674"
                           yFract="0.87504174"
                           z3="7.27792"
                           zFract="0.84724013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.79128"
                           xFract="0.441352"
                           y3="3.07288"
                           yFract="0.35772133"
                           z3="3.38372"
                           zFract="0.39390696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47902"
                           xFract="0.05576387"
                           y3="3.24821"
                           yFract="0.37813192"
                           z3="0.84263"
                           zFract="0.09809258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.94384"
                           xFract="0.34269948"
                           y3="1.09191"
                           yFract="0.12711186"
                           z3="1.11217"
                           zFract="0.12947038"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32525"
                           xFract="0.61992513"
                           y3="1.13763"
                           yFract="0.13243424"
                           z3="7.57658"
                           zFract="0.88200785"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.04234"
                           xFract="0.93622809"
                           y3="1.65472"
                           yFract="0.19262992"
                           z3="5.01285"
                           zFract="0.58355789"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81804"
                           xFract="0.79370439"
                           y3="6.81639"
                           yFract="0.79351231"
                           z3="2.22357"
                           zFract="0.25885112"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.1700"
                           xFract="0.4854397"
                           y3="3.9504"
                           yFract="0.45987554"
                           z3="0.19088"
                           zFract="0.0222208"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.32418"
                           xFract="0.50338817"
                           y3="8.34775"
                           yFract="0.9717816"
                           z3="4.25627"
                           zFract="0.4954826"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.44705"
                           xFract="0.98334135"
                           y3="4.05471"
                           yFract="0.47201852"
                           z3="4.38786"
                           zFract="0.51080131"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.03226"
                           xFract="0.46940506"
                           y3="8.36766"
                           yFract="0.97409937"
                           z3="0.37455"
                           zFract="0.04360226"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.30739"
                           xFract="0.7342584"
                           y3="2.05802"
                           yFract="0.23957905"
                           z3="2.17317"
                           zFract="0.25298393"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16783"
                           xFract="0.71801189"
                           y3="6.38159"
                           yFract="0.7428962"
                           z3="6.74037"
                           zFract="0.78466264"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.28218"
                           xFract="0.26567405"
                           y3="6.35661"
                           yFract="0.73998822"
                           z3="6.33875"
                           zFract="0.73790909"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.26223"
                           xFract="0.96182601"
                           y3="4.42338"
                           yFract="0.51493628"
                           z3="8.13533"
                           zFract="0.94705328"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.9308"
                           xFract="0.22476906"
                           y3="6.07595"
                           yFract="0.70731592"
                           z3="2.20757"
                           zFract="0.25698852"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.75498"
                           xFract="0.08788903"
                           y3="0.3508"
                           yFract="0.04083747"
                           z3="4.43919"
                           zFract="0.51677676"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14639"
                           xFract="0.24986641"
                           y3="1.97662"
                           yFract="0.23010308"
                           z3="6.75643"
                           zFract="0.78653222"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.35338"
                           xFract="0.972437"
                           y3="8.38778"
                           yFract="0.97644159"
                           z3="0.12356"
                           zFract="0.01438392"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.19478"
                           xFract="0.2554996"
                           y3="2.7891"
                           yFract="0.32468582"
                           z3="1.68824"
                           zFract="0.19653207"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.09459"
                           xFract="0.70948584"
                           y3="1.91576"
                           yFract="0.22301822"
                           z3="6.00162"
                           zFract="0.69866298"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69206"
                           xFract="0.54621396"
                           y3="4.61828"
                           yFract="0.53762505"
                           z3="4.00272"
                           zFract="0.46596624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.71476"
                           xFract="0.19961933"
                           y3="1.89724"
                           yFract="0.22086226"
                           z3="3.26792"
                           zFract="0.38042641"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3834"
                           xFract="0.62669451"
                           y3="5.83897"
                           yFract="0.6797285"
                           z3="2.71787"
                           zFract="0.31639377"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46793"
                           xFract="0.86935965"
                           y3="5.60504"
                           yFract="0.65249615"
                           z3="0.80884"
                           zFract="0.094159"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.46821"
                           xFract="0.86939224"
                           y3="3.33778"
                           yFract="0.38855898"
                           z3="2.93037"
                           zFract="0.3411314"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.8088"
                           xFract="0.67621634"
                           y3="3.02487"
                           yFract="0.35213237"
                           z3="0.44911"
                           zFract="0.05228197"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.85853"
                           xFract="0.91483033"
                           y3="1.05778"
                           yFract="0.12313871"
                           z3="1.47021"
                           zFract="0.17115067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86549"
                           xFract="0.68281576"
                           y3="0.73072"
                           yFract="0.08506487"
                           z3="3.63259"
                           zFract="0.42287852"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28556"
                           xFract="0.61530472"
                           y3="7.34413"
                           yFract="0.85494779"
                           z3="1.3135"
                           zFract="0.15290769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99233"
                           xFract="0.93040631"
                           y3="7.49138"
                           yFract="0.87208952"
                           z3="3.72778"
                           zFract="0.43395981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.12716"
                           xFract="0.3640402"
                           y3="7.01381"
                           yFract="0.81649445"
                           z3="7.79238"
                           zFract="0.90712965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86511"
                           xFract="0.10070953"
                           y3="6.85654"
                           yFract="0.79818627"
                           z3="4.94608"
                           zFract="0.57578504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76487"
                           xFract="0.32186515"
                           y3="5.34059"
                           yFract="0.62171089"
                           z3="4.74236"
                           zFract="0.5520695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86481"
                           xFract="0.10067461"
                           y3="5.34667"
                           yFract="0.62241868"
                           z3="7.15937"
                           zFract="0.83343944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.43544"
                           xFract="0.86557741"
                           y3="3.21866"
                           yFract="0.37469193"
                           z3="6.50207"
                           zFract="0.75692157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8572"
                           xFract="0.5654383"
                           y3="3.2498"
                           yFract="0.37831701"
                           z3="5.59012"
                           zFract="0.65075928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.00739"
                           xFract="0.35009748"
                           y3="7.2500"
                           yFract="0.84398989"
                           z3="3.26984"
                           zFract="0.38064992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.9373"
                           xFract="0.10911334"
                           y3="7.28962"
                           yFract="0.84860215"
                           z3="0.99806"
                           zFract="0.11618656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2521"
                           xFract="0.37858476"
                           y3="4.75327"
                           yFract="0.55333956"
                           z3="1.66079"
                           zFract="0.19333655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.66888"
                           xFract="0.07786593"
                           y3="5.23966"
                           yFract="0.60996139"
                           z3="3.35249"
                           zFract="0.3902714"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41154"
                           xFract="0.62997035"
                           y3="5.36015"
                           yFract="0.62398792"
                           z3="8.21718"
                           zFract="0.95658164"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.65139"
                           xFract="0.89071666"
                           y3="5.56973"
                           yFract="0.64838563"
                           z3="5.69044"
                           zFract="0.66243777"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.72936"
                           xFract="0.31773135"
                           y3="3.71663"
                           yFract="0.43266181"
                           z3="7.18899"
                           zFract="0.83688757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.2461"
                           xFract="0.14506149"
                           y3="2.98025"
                           yFract="0.34693805"
                           z3="5.47724"
                           zFract="0.63761865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0325"
                           xFract="0.3530206"
                           y3="1.14474"
                           yFract="0.13326193"
                           z3="5.06313"
                           zFract="0.58941111"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29995"
                           xFract="0.1513303"
                           y3="1.02051"
                           yFract="0.11880002"
                           z3="8.2945"
                           zFract="0.96558264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49442"
                           xFract="0.63961861"
                           y3="8.15106"
                           yFract="0.94888445"
                           z3="5.99383"
                           zFract="0.69775613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4608"
                           xFract="0.86852963"
                           y3="7.51869"
                           yFract="0.87526874"
                           z3="7.2788"
                           zFract="0.84734257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.79823"
                           xFract="0.44216107"
                           y3="3.07156"
                           yFract="0.35756767"
                           z3="3.38434"
                           zFract="0.39397914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47353"
                           xFract="0.05512476"
                           y3="3.24671"
                           yFract="0.3779573"
                           z3="0.84028"
                           zFract="0.09781901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.93889"
                           xFract="0.34212324"
                           y3="1.09981"
                           yFract="0.12803152"
                           z3="1.1192"
                           zFract="0.13028876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32666"
                           xFract="0.62008927"
                           y3="1.14089"
                           yFract="0.13281374"
                           z3="7.57638"
                           zFract="0.88198457"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.04794"
                           xFract="0.93688"
                           y3="1.65236"
                           yFract="0.19235519"
                           z3="5.00233"
                           zFract="0.58233324"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82162"
                           xFract="0.79412115"
                           y3="6.81732"
                           yFract="0.79362058"
                           z3="2.22924"
                           zFract="0.25951118"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.17079"
                           xFract="0.48553167"
                           y3="3.95295"
                           yFract="0.46017239"
                           z3="0.18813"
                           zFract="0.02190066"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.32033"
                           xFract="0.50293998"
                           y3="8.35042"
                           yFract="0.97209242"
                           z3="4.27152"
                           zFract="0.49725789"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.44111"
                           xFract="0.98264986"
                           y3="4.05302"
                           yFract="0.47182178"
                           z3="4.40449"
                           zFract="0.51273725"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.02758"
                           xFract="0.46886025"
                           y3="8.36641"
                           yFract="0.97395386"
                           z3="0.37901"
                           zFract="0.04412146"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.31715"
                           xFract="0.73539459"
                           y3="2.05676"
                           yFract="0.23943237"
                           z3="2.17282"
                           zFract="0.25294319"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16914"
                           xFract="0.71816439"
                           y3="6.37103"
                           yFract="0.74166689"
                           z3="6.74495"
                           zFract="0.78519581"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.27688"
                           xFract="0.26505706"
                           y3="6.35197"
                           yFract="0.73944807"
                           z3="6.34969"
                           zFract="0.73918265"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.25799"
                           xFract="0.96133243"
                           y3="4.41896"
                           yFract="0.51442173"
                           z3="8.13843"
                           zFract="0.94741416"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.91538"
                           xFract="0.22297398"
                           y3="6.07563"
                           yFract="0.70727866"
                           z3="2.20491"
                           zFract="0.25667886"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.75996"
                           xFract="0.08846877"
                           y3="0.35323"
                           yFract="0.04112035"
                           z3="4.43468"
                           zFract="0.51625174"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.13898"
                           xFract="0.24900379"
                           y3="1.97549"
                           yFract="0.22997153"
                           z3="6.76272"
                           zFract="0.78726446"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.3425"
                           xFract="0.97117044"
                           y3="8.38796"
                           yFract="0.97646255"
                           z3="0.11952"
                           zFract="0.01391361"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.19097"
                           xFract="0.25505607"
                           y3="2.79432"
                           yFract="0.32529349"
                           z3="1.68513"
                           zFract="0.19617003"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.09431"
                           xFract="0.70945325"
                           y3="1.91088"
                           yFract="0.22245012"
                           z3="5.98872"
                           zFract="0.69716126"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69267"
                           xFract="0.54628497"
                           y3="4.60937"
                           yFract="0.53658782"
                           z3="3.99365"
                           zFract="0.46491038"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72083"
                           xFract="0.20032595"
                           y3="1.90566"
                           yFract="0.22184245"
                           z3="3.2678"
                           zFract="0.38041244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.38618"
                           xFract="0.62701813"
                           y3="5.84137"
                           yFract="0.68000789"
                           z3="2.71512"
                           zFract="0.31607363"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4665"
                           xFract="0.86919318"
                           y3="5.60929"
                           yFract="0.65299091"
                           z3="0.80612"
                           zFract="0.09384236"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.47151"
                           xFract="0.8697764"
                           y3="3.34295"
                           yFract="0.38916083"
                           z3="2.93098"
                           zFract="0.34120241"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81294"
                           xFract="0.67669829"
                           y3="3.02309"
                           yFract="0.35192516"
                           z3="0.43842"
                           zFract="0.05103752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.86534"
                           xFract="0.9156231"
                           y3="1.05323"
                           yFract="0.12260903"
                           z3="1.47184"
                           zFract="0.17134043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87373"
                           xFract="0.683775"
                           y3="0.72659"
                           yFract="0.08458408"
                           z3="3.63726"
                           zFract="0.42342216"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.28964"
                           xFract="0.61577968"
                           y3="7.34299"
                           yFract="0.85481508"
                           z3="1.31719"
                           zFract="0.15333725"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99449"
                           xFract="0.93065776"
                           y3="7.49799"
                           yFract="0.872859"
                           z3="3.72998"
                           zFract="0.43421592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.12538"
                           xFract="0.36383298"
                           y3="7.00651"
                           yFract="0.81564464"
                           z3="7.7959"
                           zFract="0.90753942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.8654"
                           xFract="0.10074329"
                           y3="6.85384"
                           yFract="0.79787196"
                           z3="4.94361"
                           zFract="0.5754975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76182"
                           xFract="0.32151009"
                           y3="5.33571"
                           yFract="0.6211428"
                           z3="4.73323"
                           zFract="0.55100666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8641"
                           xFract="0.10059195"
                           y3="5.34606"
                           yFract="0.62234767"
                           z3="7.1545"
                           zFract="0.83287251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.43097"
                           xFract="0.86505704"
                           y3="3.22296"
                           yFract="0.37519251"
                           z3="6.49415"
                           zFract="0.75599958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85085"
                           xFract="0.56469909"
                           y3="3.25141"
                           yFract="0.37850444"
                           z3="5.59257"
                           zFract="0.65104449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.00459"
                           xFract="0.34977153"
                           y3="7.24534"
                           yFract="0.84344741"
                           z3="3.26834"
                           zFract="0.3804753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.93442"
                           xFract="0.10877807"
                           y3="7.2862"
                           yFract="0.84820402"
                           z3="0.99617"
                           zFract="0.11596654"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2553"
                           xFract="0.37895728"
                           y3="4.7409"
                           yFract="0.55189954"
                           z3="1.66499"
                           zFract="0.19382548"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.66095"
                           xFract="0.07694278"
                           y3="5.23287"
                           yFract="0.60917095"
                           z3="3.3537"
                           zFract="0.39041226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41148"
                           xFract="0.62996337"
                           y3="5.36439"
                           yFract="0.62448151"
                           z3="8.22236"
                           zFract="0.95718465"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.64772"
                           xFract="0.89028943"
                           y3="5.57202"
                           yFract="0.64865222"
                           z3="5.6909"
                           zFract="0.66249132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7233"
                           xFract="0.31702589"
                           y3="3.72169"
                           yFract="0.43325086"
                           z3="7.18402"
                           zFract="0.836309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.24973"
                           xFract="0.14548407"
                           y3="2.98075"
                           yFract="0.34699626"
                           z3="5.47699"
                           zFract="0.63758954"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02799"
                           xFract="0.35249558"
                           y3="1.14886"
                           yFract="0.13374155"
                           z3="5.06518"
                           zFract="0.58964975"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30305"
                           xFract="0.15169118"
                           y3="1.02261"
                           yFract="0.11904448"
                           z3="8.29774"
                           zFract="0.96595982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49923"
                           xFract="0.64017856"
                           y3="8.1532"
                           yFract="0.94913357"
                           z3="6.0055"
                           zFract="0.69911466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46066"
                           xFract="0.86851333"
                           y3="7.52074"
                           yFract="0.87550739"
                           z3="7.27985"
                           zFract="0.8474648"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.8052"
                           xFract="0.44297246"
                           y3="3.07021"
                           yFract="0.35741051"
                           z3="3.38496"
                           zFract="0.39405131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.46807"
                           xFract="0.05448915"
                           y3="3.24521"
                           yFract="0.37778268"
                           z3="0.83792"
                           zFract="0.09754428"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.93417"
                           xFract="0.34157377"
                           y3="1.10786"
                           yFract="0.12896864"
                           z3="1.12647"
                           zFract="0.13113508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32798"
                           xFract="0.62024293"
                           y3="1.14418"
                           yFract="0.13319674"
                           z3="7.57635"
                           zFract="0.88198108"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.05345"
                           xFract="0.93752143"
                           y3="1.64962"
                           yFract="0.19203622"
                           z3="4.99159"
                           zFract="0.58108297"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.82612"
                           xFract="0.794645"
                           y3="6.81835"
                           yFract="0.79374048"
                           z3="2.23485"
                           zFract="0.26016425"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.17171"
                           xFract="0.48563877"
                           y3="3.95586"
                           yFract="0.46051115"
                           z3="0.18479"
                           zFract="0.02151185"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.31612"
                           xFract="0.50244988"
                           y3="8.35337"
                           yFract="0.97243584"
                           z3="4.28724"
                           zFract="0.49908789"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.43469"
                           xFract="0.9819025"
                           y3="4.05121"
                           yFract="0.47161107"
                           z3="4.4219"
                           zFract="0.51476399"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.02297"
                           xFract="0.46832359"
                           y3="8.36511"
                           yFract="0.97380252"
                           z3="0.38288"
                           zFract="0.04457198"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.32729"
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                           yFract="0.73886018"
                           z3="6.36045"
                           zFract="0.74043524"/>
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                           x3="8.2532"
                           xFract="0.96077481"
                           y3="4.41385"
                           yFract="0.51382687"
                           z3="8.14164"
                           zFract="0.94778784"/>
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                           yFract="0.22977829"
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                           xFract="0.25460905"
                           y3="2.79936"
                           yFract="0.32588021"
                           z3="1.68215"
                           zFract="0.19582312"/>
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                           x3="6.09449"
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                           y3="1.90575"
                           yFract="0.22185293"
                           z3="5.97587"
                           zFract="0.69566536"/>
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                           id="a48"
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                           xFract="0.54631175"
                           y3="4.60034"
                           yFract="0.53553662"
                           z3="3.98503"
                           zFract="0.4639069"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72676"
                           xFract="0.20101627"
                           y3="1.91399"
                           yFract="0.22281217"
                           z3="3.26764"
                           zFract="0.38039381"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.38888"
                           xFract="0.62733245"
                           y3="5.84321"
                           yFract="0.68022209"
                           z3="2.71285"
                           zFract="0.31580938"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46513"
                           xFract="0.86903369"
                           y3="5.61358"
                           yFract="0.65349031"
                           z3="0.8035"
                           zFract="0.09353736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.47481"
                           xFract="0.87016056"
                           y3="3.3481"
                           yFract="0.38976035"
                           z3="2.93163"
                           zFract="0.34127808"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.81714"
                           xFract="0.67718722"
                           y3="3.02126"
                           yFract="0.35171212"
                           z3="0.42781"
                           zFract="0.04980239"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.87209"
                           xFract="0.91640888"
                           y3="1.04868"
                           yFract="0.12207935"
                           z3="1.47347"
                           zFract="0.17153018"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88197"
                           xFract="0.68473424"
                           y3="0.72247"
                           yFract="0.08410447"
                           z3="3.64188"
                           zFract="0.42395999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.29366"
                           xFract="0.61624766"
                           y3="7.34236"
                           yFract="0.85474174"
                           z3="1.32051"
                           zFract="0.15372374"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99617"
                           xFract="0.93085333"
                           y3="7.5050"
                           yFract="0.87367505"
                           z3="3.73175"
                           zFract="0.43442197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.12371"
                           xFract="0.36363857"
                           y3="6.99935"
                           yFract="0.81481112"
                           z3="7.7996"
                           zFract="0.90797015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86628"
                           xFract="0.10084573"
                           y3="6.85123"
                           yFract="0.79756812"
                           z3="4.94167"
                           zFract="0.57527166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75896"
                           xFract="0.32117715"
                           y3="5.33061"
                           yFract="0.6205491"
                           z3="4.7241"
                           zFract="0.54994381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86359"
                           xFract="0.10053258"
                           y3="5.34553"
                           yFract="0.62228597"
                           z3="7.14964"
                           zFract="0.83230674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.42638"
                           xFract="0.86452271"
                           y3="3.22742"
                           yFract="0.3757117"
                           z3="6.48646"
                           zFract="0.75510437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84442"
                           xFract="0.56395055"
                           y3="3.25316"
                           yFract="0.37870816"
                           z3="5.59495"
                           zFract="0.65132155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.00189"
                           xFract="0.34945722"
                           y3="7.24073"
                           yFract="0.84291075"
                           z3="3.26681"
                           zFract="0.38029719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.9316"
                           xFract="0.10844979"
                           y3="7.28264"
                           yFract="0.84778959"
                           z3="0.99435"
                           zFract="0.11575467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25848"
                           xFract="0.37932747"
                           y3="4.72848"
                           yFract="0.5504537"
                           z3="1.66911"
                           zFract="0.1943051"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.65307"
                           xFract="0.07602545"
                           y3="5.22599"
                           yFract="0.60837003"
                           z3="3.3547"
                           zFract="0.39052867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41126"
                           xFract="0.62993776"
                           y3="5.36864"
                           yFract="0.62497626"
                           z3="8.22746"
                           zFract="0.95777836"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.64379"
                           xFract="0.88983193"
                           y3="5.57428"
                           yFract="0.64891531"
                           z3="5.69121"
                           zFract="0.66252741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71741"
                           xFract="0.31634022"
                           y3="3.72684"
                           yFract="0.43385038"
                           z3="7.17917"
                           zFract="0.8357444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.25338"
                           xFract="0.14590897"
                           y3="2.98145"
                           yFract="0.34707775"
                           z3="5.47668"
                           zFract="0.63755346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02358"
                           xFract="0.3519822"
                           y3="1.15291"
                           yFract="0.13421302"
                           z3="5.06739"
                           zFract="0.58990703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30589"
                           xFract="0.15202179"
                           y3="1.0247"
                           yFract="0.11928779"
                           z3="8.30072"
                           zFract="0.96630673"/>
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                           xFract="0.64073734"
                           y3="8.15514"
                           yFract="0.94935941"
                           z3="6.01704"
                           zFract="0.70045806"/>
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                           xFract="0.86850634"
                           y3="7.52289"
                           yFract="0.87575767"
                           z3="7.28108"
                           zFract="0.84760799"/>
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                           x3="3.8122"
                           xFract="0.44378735"
                           y3="3.0688"
                           yFract="0.35724637"
                           z3="3.38557"
                           zFract="0.39412233"/>
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                           xFract="0.0538547"
                           y3="3.2437"
                           yFract="0.3776069"
                           z3="0.83553"
                           zFract="0.09726605"/>
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                           x3="2.92967"
                           xFract="0.34104991"
                           y3="1.11604"
                           yFract="0.12992089"
                           z3="1.13399"
                           zFract="0.1320105"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32922"
                           xFract="0.62038728"
                           y3="1.1475"
                           yFract="0.13358323"
                           z3="7.57649"
                           zFract="0.88199738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.05886"
                           xFract="0.93815123"
                           y3="1.6465"
                           yFract="0.19167301"
                           z3="4.9806"
                           zFract="0.57980359"/>
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                           x3="6.83155"
                           xFract="0.79527712"
                           y3="6.81948"
                           yFract="0.79387203"
                           z3="2.24041"
                           zFract="0.2608115"/>
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                           xFract="0.48576217"
                           y3="3.95913"
                           yFract="0.46089182"
                           z3="0.18086"
                           zFract="0.02105435"/>
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                           xFract="0.50191904"
                           y3="8.3566"
                           yFract="0.97281185"
                           z3="4.30341"
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                           xFract="0.98109809"
                           y3="4.04931"
                           yFract="0.47138989"
                           z3="4.44006"
                           zFract="0.51687804"/>
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                           xFract="0.46779624"
                           y3="8.36376"
                           yFract="0.97364537"
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                           xFract="0.73779734"
                           y3="2.0538"
                           yFract="0.23908778"
                           z3="2.17179"
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                           xFract="0.71837626"
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                           yFract="0.73911629"
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                           zFract="0.78610033"/>
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                           xFract="0.2636345"
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                           yFract="0.73822108"
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                           xFract="0.08958982"
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                           yFract="0.04164421"
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                           zFract="0.51509576"/>
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                           yFract="0.22952567"
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                           y3="2.80426"
                           yFract="0.32645063"
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                           xFract="0.70954638"
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                           yFract="0.22122779"
                           z3="5.96308"
                           zFract="0.69417645"/>
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                           xFract="0.54630127"
                           y3="4.59124"
                           yFract="0.53447726"
                           z3="3.97686"
                           zFract="0.46295581"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73253"
                           xFract="0.20168797"
                           y3="1.92226"
                           yFract="0.2237749"
                           z3="3.26743"
                           zFract="0.38036936"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.39149"
                           xFract="0.62763628"
                           y3="5.84447"
                           yFract="0.68036877"
                           z3="2.71108"
                           zFract="0.31560333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4638"
                           xFract="0.86887886"
                           y3="5.61793"
                           yFract="0.65399671"
                           z3="0.8010"
                           zFract="0.09324633"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.47813"
                           xFract="0.87054705"
                           y3="3.35324"
                           yFract="0.39035871"
                           z3="2.93233"
                           zFract="0.34135957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82139"
                           xFract="0.67768197"
                           y3="3.01937"
                           yFract="0.3514921"
                           z3="0.41727"
                           zFract="0.0485754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.87876"
                           xFract="0.91718535"
                           y3="1.04411"
                           yFract="0.12154735"
                           z3="1.4751"
                           zFract="0.17171993"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89021"
                           xFract="0.68569348"
                           y3="0.71837"
                           yFract="0.08362718"
                           z3="3.64645"
                           zFract="0.42449199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.29763"
                           xFract="0.61670982"
                           y3="7.34226"
                           yFract="0.8547301"
                           z3="1.32345"
                           zFract="0.15406599"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99738"
                           xFract="0.93099419"
                           y3="7.51243"
                           yFract="0.87454"
                           z3="3.73309"
                           zFract="0.43457796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.12215"
                           xFract="0.36345697"
                           y3="6.99234"
                           yFract="0.81399507"
                           z3="7.80351"
                           zFract="0.90842532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86773"
                           xFract="0.10101453"
                           y3="6.84868"
                           yFract="0.79727127"
                           z3="4.94026"
                           zFract="0.57510752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75628"
                           xFract="0.32086517"
                           y3="5.3253"
                           yFract="0.61993095"
                           z3="4.71498"
                           zFract="0.54888213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86327"
                           xFract="0.10049533"
                           y3="5.34508"
                           yFract="0.62223359"
                           z3="7.1448"
                           zFract="0.83174331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.42166"
                           xFract="0.86397324"
                           y3="3.23203"
                           yFract="0.37624837"
                           z3="6.47898"
                           zFract="0.7542336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8379"
                           xFract="0.56319154"
                           y3="3.25504"
                           yFract="0.37892701"
                           z3="5.59727"
                           zFract="0.65159163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.99926"
                           xFract="0.34915105"
                           y3="7.23618"
                           yFract="0.84238107"
                           z3="3.26525"
                           zFract="0.38011559"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.92884"
                           xFract="0.10812849"
                           y3="7.27897"
                           yFract="0.84736236"
                           z3="0.99259"
                           zFract="0.11554978"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26163"
                           xFract="0.37969417"
                           y3="4.71602"
                           yFract="0.5490032"
                           z3="1.67317"
                           zFract="0.19477773"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.64522"
                           xFract="0.07511161"
                           y3="5.21902"
                           yFract="0.60755864"
                           z3="3.35547"
                           zFract="0.39061831"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41086"
                           xFract="0.62989119"
                           y3="5.37291"
                           yFract="0.62547334"
                           z3="8.23248"
                           zFract="0.95836275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.63959"
                           xFract="0.889343"
                           y3="5.57651"
                           yFract="0.64917491"
                           z3="5.69139"
                           zFract="0.66254836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71168"
                           xFract="0.31567317"
                           y3="3.7321"
                           yFract="0.43446271"
                           z3="7.17443"
                           zFract="0.83519261"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.25706"
                           xFract="0.14633737"
                           y3="2.98234"
                           yFract="0.34718135"
                           z3="5.4763"
                           zFract="0.63750922"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01927"
                           xFract="0.35148046"
                           y3="1.1569"
                           yFract="0.1346775"
                           z3="5.06975"
                           zFract="0.59018176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30848"
                           xFract="0.1523233"
                           y3="1.02676"
                           yFract="0.11952759"
                           z3="8.30343"
                           zFract="0.96662221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5088"
                           xFract="0.64129262"
                           y3="8.15687"
                           yFract="0.9495608"
                           z3="6.02843"
                           zFract="0.701784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46062"
                           xFract="0.86850867"
                           y3="7.52513"
                           yFract="0.87601844"
                           z3="7.28246"
                           zFract="0.84776864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.81922"
                           xFract="0.44460456"
                           y3="3.06731"
                           yFract="0.35707292"
                           z3="3.38617"
                           zFract="0.39419217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45719"
                           xFract="0.05322258"
                           y3="3.24219"
                           yFract="0.37743112"
                           z3="0.83312"
                           zFract="0.0969855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92542"
                           xFract="0.34055516"
                           y3="1.12435"
                           yFract="0.13088828"
                           z3="1.14177"
                           zFract="0.13291618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33037"
                           xFract="0.62052116"
                           y3="1.15087"
                           yFract="0.13397554"
                           z3="7.57681"
                           zFract="0.88203463"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.06418"
                           xFract="0.93877054"
                           y3="1.64302"
                           yFract="0.1912679"
                           z3="4.96937"
                           zFract="0.57849628"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.83793"
                           xFract="0.79601983"
                           y3="6.82072"
                           yFract="0.79401638"
                           z3="2.24591"
                           zFract="0.26145177"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.1740"
                           xFract="0.48590535"
                           y3="3.96272"
                           yFract="0.46130974"
                           z3="0.17632"
                           zFract="0.02052583"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.30666"
                           xFract="0.50134862"
                           y3="8.36009"
                           yFract="0.97321813"
                           z3="4.31998"
                           zFract="0.50289924"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.4204"
                           xFract="0.98023896"
                           y3="4.04733"
                           yFract="0.47115939"
                           z3="4.45891"
                           zFract="0.51907241"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.01396"
                           xFract="0.46727471"
                           y3="8.36237"
                           yFract="0.97348355"
                           z3="0.38897"
                           zFract="0.04528093"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.34865"
                           xFract="0.73906158"
                           y3="2.0521"
                           yFract="0.23888988"
                           z3="2.1711"
                           zFract="0.25274296"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17153"
                           xFract="0.71844261"
                           y3="6.3379"
                           yFract="0.73781014"
                           z3="6.75591"
                           zFract="0.78647169"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.25779"
                           xFract="0.26283475"
                           y3="6.33551"
                           yFract="0.73753192"
                           z3="6.38099"
                           zFract="0.74282635"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.24208"
                           xFract="0.9594803"
                           y3="4.4018"
                           yFract="0.5124241"
                           z3="8.14811"
                           zFract="0.94854103"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.86788"
                           xFract="0.21744439"
                           y3="6.07712"
                           yFract="0.70745212"
                           z3="2.19489"
                           zFract="0.25551241"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.77427"
                           xFract="0.09013463"
                           y3="0.35973"
                           yFract="0.04187703"
                           z3="4.41932"
                           zFract="0.51446364"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.11728"
                           xFract="0.24647764"
                           y3="1.96901"
                           yFract="0.22921718"
                           z3="6.78112"
                           zFract="0.78940645"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.31223"
                           xFract="0.96764663"
                           y3="8.39109"
                           yFract="0.97682692"
                           z3="0.10551"
                           zFract="0.01228267"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.17927"
                           xFract="0.25369405"
                           y3="2.80904"
                           yFract="0.32700709"
                           z3="1.67648"
                           zFract="0.19516306"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.09616"
                           xFract="0.70966861"
                           y3="1.89477"
                           yFract="0.22057472"
                           z3="5.95035"
                           zFract="0.69269452"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69245"
                           xFract="0.54625936"
                           y3="4.58218"
                           yFract="0.53342257"
                           z3="3.96914"
                           zFract="0.46205711"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73816"
                           xFract="0.20234338"
                           y3="1.93045"
                           yFract="0.22472832"
                           z3="3.26718"
                           zFract="0.38034026"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.39402"
                           xFract="0.62793081"
                           y3="5.84513"
                           yFract="0.68044561"
                           z3="2.70981"
                           zFract="0.31545548"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46253"
                           xFract="0.86873102"
                           y3="5.62233"
                           yFract="0.65450892"
                           z3="0.7986"
                           zFract="0.09296694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.48145"
                           xFract="0.87093354"
                           y3="3.35835"
                           yFract="0.39095358"
                           z3="2.93307"
                           zFract="0.34144571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.82569"
                           xFract="0.67818255"
                           y3="3.01744"
                           yFract="0.35126743"
                           z3="0.40678"
                           zFract="0.04735424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.88538"
                           xFract="0.917956"
                           y3="1.03954"
                           yFract="0.12101535"
                           z3="1.47673"
                           zFract="0.17190968"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89846"
                           xFract="0.68665388"
                           y3="0.71427"
                           yFract="0.08314988"
                           z3="3.65098"
                           zFract="0.42501934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.30153"
                           xFract="0.61716383"
                           y3="7.34271"
                           yFract="0.85478249"
                           z3="1.32599"
                           zFract="0.15436168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99812"
                           xFract="0.93108034"
                           y3="7.52027"
                           yFract="0.87545267"
                           z3="3.73401"
                           zFract="0.43468506"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.12069"
                           xFract="0.36328701"
                           y3="6.98546"
                           yFract="0.81319416"
                           z3="7.80763"
                           zFract="0.90890494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.86978"
                           xFract="0.10125318"
                           y3="6.8462"
                           yFract="0.79698257"
                           z3="4.93937"
                           zFract="0.57500391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75379"
                           xFract="0.3205753"
                           y3="5.31978"
                           yFract="0.61928835"
                           z3="4.70586"
                           zFract="0.54782045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86311"
                           xFract="0.10047671"
                           y3="5.34469"
                           yFract="0.62218818"
                           z3="7.1400"
                           zFract="0.83118453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.41679"
                           xFract="0.86340632"
                           y3="3.23679"
                           yFract="0.37680249"
                           z3="6.47172"
                           zFract="0.75338845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83128"
                           xFract="0.56242089"
                           y3="3.25706"
                           yFract="0.37916217"
                           z3="5.59953"
                           zFract="0.65185472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.99672"
                           xFract="0.34885536"
                           y3="7.23167"
                           yFract="0.84185605"
                           z3="3.26367"
                           zFract="0.37993165"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.9261"
                           xFract="0.10780952"
                           y3="7.27519"
                           yFract="0.84692232"
                           z3="0.99088"
                           zFract="0.11535072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26475"
                           xFract="0.38005738"
                           y3="4.70352"
                           yFract="0.54754805"
                           z3="1.67718"
                           zFract="0.19524455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.63739"
                           xFract="0.0742001"
                           y3="5.21194"
                           yFract="0.60673444"
                           z3="3.35604"
                           zFract="0.39068467"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41029"
                           xFract="0.62982484"
                           y3="5.37718"
                           yFract="0.62597042"
                           z3="8.23743"
                           zFract="0.95893899"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.63511"
                           xFract="0.88882147"
                           y3="5.57872"
                           yFract="0.64943218"
                           z3="5.69143"
                           zFract="0.66255302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70612"
                           xFract="0.31502592"
                           y3="3.73745"
                           yFract="0.43508552"
                           z3="7.16979"
                           zFract="0.83465245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.26075"
                           xFract="0.14676693"
                           y3="2.98343"
                           yFract="0.34730824"
                           z3="5.47587"
                           zFract="0.63745916"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01504"
                           xFract="0.35098804"
                           y3="1.16083"
                           yFract="0.13513501"
                           z3="5.07229"
                           zFract="0.59047745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31079"
                           xFract="0.15259221"
                           y3="1.0288"
                           yFract="0.11976508"
                           z3="8.30588"
                           zFract="0.96690742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51355"
                           xFract="0.64184558"
                           y3="8.15838"
                           yFract="0.94973659"
                           z3="6.03969"
                           zFract="0.7030948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46069"
                           xFract="0.86851682"
                           y3="7.52743"
                           yFract="0.87628618"
                           z3="7.28399"
                           zFract="0.84794675"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.82626"
                           xFract="0.44542411"
                           y3="3.06573"
                           yFract="0.35688898"
                           z3="3.38676"
                           zFract="0.39426086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45177"
                           xFract="0.05259163"
                           y3="3.24067"
                           yFract="0.37725417"
                           z3="0.8307"
                           zFract="0.09670378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92143"
                           xFract="0.34009067"
                           y3="1.13278"
                           yFract="0.13186964"
                           z3="1.14979"
                           zFract="0.13384981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33144"
                           xFract="0.62064572"
                           y3="1.1543"
                           yFract="0.13437483"
                           z3="7.57729"
                           zFract="0.88209051"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.06941"
                           xFract="0.93937938"
                           y3="1.63917"
                           yFract="0.19081971"
                           z3="4.9579"
                           zFract="0.57716103"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.84524"
                           xFract="0.79687081"
                           y3="6.82207"
                           yFract="0.79417353"
                           z3="2.25135"
                           zFract="0.26208505"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.1754"
                           xFract="0.48606833"
                           y3="3.96662"
                           yFract="0.46176375"
                           z3="0.17118"
                           zFract="0.01992747"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.30143"
                           xFract="0.50073979"
                           y3="8.36384"
                           yFract="0.97365468"
                           z3="4.33693"
                           zFract="0.50487243"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.41256"
                           xFract="0.97932629"
                           y3="4.04533"
                           yFract="0.47092657"
                           z3="4.47841"
                           zFract="0.52134245"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.00954"
                           xFract="0.46676017"
                           y3="8.36095"
                           yFract="0.97331825"
                           z3="0.39126"
                           zFract="0.04554752"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.35986"
                           xFract="0.74036656"
                           y3="2.05026"
                           yFract="0.23867569"
                           z3="2.1703"
                           zFract="0.25264983"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17191"
                           xFract="0.71848685"
                           y3="6.32658"
                           yFract="0.73649235"
                           z3="6.75864"
                           zFract="0.7867895"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.25048"
                           xFract="0.26198378"
                           y3="6.32914"
                           yFract="0.73679037"
                           z3="6.39058"
                           zFract="0.74394275"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.23581"
                           xFract="0.9587504"
                           y3="4.39497"
                           yFract="0.511629"
                           z3="8.15125"
                           zFract="0.94890657"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.85182"
                           xFract="0.21557481"
                           y3="6.07828"
                           yFract="0.70758716"
                           z3="2.19091"
                           zFract="0.25504909"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.77889"
                           xFract="0.09067245"
                           y3="0.36154"
                           yFract="0.04208774"
                           z3="4.41356"
                           zFract="0.51379311"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.11029"
                           xFract="0.24566392"
                           y3="1.9659"
                           yFract="0.22885514"
                           z3="6.78706"
                           zFract="0.79009794"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.30319"
                           xFract="0.96659427"
                           y3="8.39296"
                           yFract="0.97704461"
                           z3="0.10035"
                           zFract="0.01168198"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.17522"
                           xFract="0.25322258"
                           y3="2.81374"
                           yFract="0.32755422"
                           z3="1.67376"
                           zFract="0.19484642"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.09763"
                           xFract="0.70983974"
                           y3="1.88895"
                           yFract="0.2198972"
                           z3="5.93768"
                           zFract="0.69121957"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69188"
                           xFract="0.54619301"
                           y3="4.57323"
                           yFract="0.53238068"
                           z3="3.96188"
                           zFract="0.46121196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O3O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74364"
                           xFract="0.20298132"
                           y3="1.93859"
                           yFract="0.22567591"
                           z3="3.2669"
                           zFract="0.38030767"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.39647"
                           xFract="0.62821602"
                           y3="5.8452"
                           yFract="0.68045375"
                           z3="2.70905"
                           zFract="0.31536701"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46132"
                           xFract="0.86859016"
                           y3="5.62678"
                           yFract="0.65502696"
                           z3="0.7963"
                           zFract="0.09269919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.48478"
                           xFract="0.8713212"
                           y3="3.36346"
                           yFract="0.39154845"
                           z3="2.93387"
                           zFract="0.34153884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83005"
                           xFract="0.67869011"
                           y3="3.01546"
                           yFract="0.35103693"
                           z3="0.39635"
                           zFract="0.04614005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.89194"
                           xFract="0.91871967"
                           y3="1.03495"
                           yFract="0.12048101"
                           z3="1.47837"
                           zFract="0.1721006"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.90672"
                           xFract="0.68761544"
                           y3="0.71019"
                           yFract="0.08267492"
                           z3="3.65547"
                           zFract="0.42554203"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.30538"
                           xFract="0.61761201"
                           y3="7.34372"
                           yFract="0.85490006"
                           z3="1.32813"
                           zFract="0.1546108"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99839"
                           xFract="0.93111177"
                           y3="7.52855"
                           yFract="0.87641657"
                           z3="3.73449"
                           zFract="0.43474094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11936"
                           xFract="0.36313218"
                           y3="6.97873"
                           yFract="0.8124107"
                           z3="7.81197"
                           zFract="0.90941017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.87241"
                           xFract="0.10155934"
                           y3="6.84378"
                           yFract="0.79670085"
                           z3="4.93901"
                           zFract="0.574962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75148"
                           xFract="0.32030639"
                           y3="5.31404"
                           yFract="0.61862014"
                           z3="4.69675"
                           zFract="0.54675993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86308"
                           xFract="0.10047321"
                           y3="5.34433"
                           yFract="0.62214628"
                           z3="7.13527"
                           zFract="0.8306339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.41179"
                           xFract="0.86282425"
                           y3="3.24168"
                           yFract="0.37737175"
                           z3="6.46465"
                           zFract="0.75256541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82457"
                           xFract="0.56163977"
                           y3="3.25919"
                           yFract="0.37941013"
                           z3="5.60176"
                           zFract="0.65211432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.99425"
                           xFract="0.34856783"
                           y3="7.22722"
                           yFract="0.84133802"
                           z3="3.26206"
                           zFract="0.37974423"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.92338"
                           xFract="0.10749288"
                           y3="7.27132"
                           yFract="0.8464718"
                           z3="0.98922"
                           zFract="0.11515747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26784"
                           xFract="0.38041709"
                           y3="4.69098"
                           yFract="0.54608824"
                           z3="1.68113"
                           zFract="0.19570438"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.62958"
                           xFract="0.07329092"
                           y3="5.20476"
                           yFract="0.6058986"
                           z3="3.35641"
                           zFract="0.39072774"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40954"
                           xFract="0.62973753"
                           y3="5.38147"
                           yFract="0.62646983"
                           z3="8.2423"
                           zFract="0.95950592"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.63036"
                           xFract="0.88826851"
                           y3="5.58091"
                           yFract="0.64968712"
                           z3="5.69133"
                           zFract="0.66254138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70072"
                           xFract="0.31439729"
                           y3="3.7429"
                           yFract="0.43571997"
                           z3="7.16526"
                           zFract="0.83412511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.26446"
                           xFract="0.14719882"
                           y3="2.9847"
                           yFract="0.34745609"
                           z3="5.47537"
                           zFract="0.63740096"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0109"
                           xFract="0.35050609"
                           y3="1.1647"
                           yFract="0.13558552"
                           z3="5.07499"
                           zFract="0.59079176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31282"
                           xFract="0.15282853"
                           y3="1.03081"
                           yFract="0.11999906"
                           z3="8.30807"
                           zFract="0.96716236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51827"
                           xFract="0.64239505"
                           y3="8.15968"
                           yFract="0.94988792"
                           z3="6.0508"
                           zFract="0.70438814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4608"
                           xFract="0.86852963"
                           y3="7.52978"
                           yFract="0.87655975"
                           z3="7.28567"
                           zFract="0.84814232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.83332"
                           xFract="0.44624598"
                           y3="3.06404"
                           yFract="0.35669225"
                           z3="3.38733"
                           zFract="0.39432721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.44638"
                           xFract="0.05196417"
                           y3="3.23914"
                           yFract="0.37707606"
                           z3="0.82825"
                           zFract="0.09641857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9177"
                           xFract="0.33965646"
                           y3="1.14132"
                           yFract="0.1328638"
                           z3="1.15807"
                           zFract="0.13481371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33242"
                           xFract="0.6207598"
                           y3="1.15779"
                           yFract="0.13478111"
                           z3="7.57794"
                           zFract="0.88216617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.07455"
                           xFract="0.93997774"
                           y3="1.63496"
                           yFract="0.19032962"
                           z3="4.94617"
                           zFract="0.57579552"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.85345"
                           xFract="0.79782656"
                           y3="6.82352"
                           yFract="0.79434233"
                           z3="2.25672"
                           zFract="0.26271019"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.17699"
                           xFract="0.48625343"
                           y3="3.9708"
                           yFract="0.46225035"
                           z3="0.16542"
                           zFract="0.01925694"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.29588"
                           xFract="0.5000937"
                           y3="8.36784"
                           yFract="0.97412033"
                           z3="4.3542"
                           zFract="0.50688287"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.40426"
                           xFract="0.97836007"
                           y3="4.04334"
                           yFract="0.47069491"
                           z3="4.49851"
                           zFract="0.52368234"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.00515"
                           xFract="0.46624912"
                           y3="8.35952"
                           yFract="0.97315178"
                           z3="0.3931"
                           zFract="0.04576171"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.37141"
                           xFract="0.74171112"
                           y3="2.04829"
                           yFract="0.23844635"
                           z3="2.16937"
                           zFract="0.25254157"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17214"
                           xFract="0.71851362"
                           y3="6.31523"
                           yFract="0.73517107"
                           z3="6.7609"
                           zFract="0.78705259"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.24279"
                           xFract="0.26108856"
                           y3="6.32235"
                           yFract="0.73599993"
                           z3="6.39961"
                           zFract="0.74499395"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.22911"
                           xFract="0.95797044"
                           y3="4.38769"
                           yFract="0.51078152"
                           z3="8.15424"
                           zFract="0.94925464"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.83574"
                           xFract="0.2137029"
                           y3="6.07968"
                           yFract="0.70775013"
                           z3="2.18664"
                           zFract="0.25455201"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.78347"
                           xFract="0.09120562"
                           y3="0.36312"
                           yFract="0.04227167"
                           z3="4.40748"
                           zFract="0.51308532"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10345"
                           xFract="0.24486766"
                           y3="1.96237"
                           yFract="0.2284442"
                           z3="6.79288"
                           zFract="0.79077546"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.29483"
                           xFract="0.96562106"
                           y3="8.39524"
                           yFract="0.97731003"
                           z3="0.09504"
                           zFract="0.01106383"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.17106"
                           xFract="0.2527383"
                           y3="2.81839"
                           yFract="0.32809554"
                           z3="1.6711"
                           zFract="0.19453676"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.0995"
                           xFract="0.71005743"
                           y3="1.88293"
                           yFract="0.2191964"
                           z3="5.92508"
                           zFract="0.68975278"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69115"
                           xFract="0.54610803"
                           y3="4.5645"
                           yFract="0.53136439"
                           z3="3.9551"
                           zFract="0.46042268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74897"
                           xFract="0.20360179"
                           y3="1.94667"
                           yFract="0.22661652"
                           z3="3.26659"
                           zFract="0.38027158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.39884"
                           xFract="0.62849192"
                           y3="5.84464"
                           yFract="0.68038856"
                           z3="2.70882"
                           zFract="0.31534023"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46017"
                           xFract="0.86845629"
                           y3="5.63128"
                           yFract="0.65555081"
                           z3="0.79412"
                           zFract="0.09244541"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.48813"
                           xFract="0.87171118"
                           y3="3.36855"
                           yFract="0.39214099"
                           z3="2.93473"
                           zFract="0.34163896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83447"
                           xFract="0.67920465"
                           y3="3.01344"
                           yFract="0.35080178"
                           z3="0.38597"
                           zFract="0.04493169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.89844"
                           xFract="0.91947635"
                           y3="1.03035"
                           yFract="0.11994552"
                           z3="1.48002"
                           zFract="0.17229268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.91498"
                           xFract="0.68857701"
                           y3="0.7061"
                           yFract="0.08219879"
                           z3="3.65992"
                           zFract="0.42606007"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.30916"
                           xFract="0.61805205"
                           y3="7.3453"
                           yFract="0.85508399"
                           z3="1.32986"
                           zFract="0.15481219"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9982"
                           xFract="0.93108965"
                           y3="7.53727"
                           yFract="0.87743168"
                           z3="3.73456"
                           zFract="0.43474909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11814"
                           xFract="0.36299016"
                           y3="6.97215"
                           yFract="0.81164471"
                           z3="7.81655"
                           zFract="0.90994334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.87563"
                           xFract="0.10193419"
                           y3="6.84142"
                           yFract="0.79642611"
                           z3="4.93916"
                           zFract="0.57497946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74934"
                           xFract="0.32005726"
                           y3="5.30807"
                           yFract="0.61792516"
                           z3="4.68764"
                           zFract="0.54569942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86313"
                           xFract="0.10047903"
                           y3="5.34398"
                           yFract="0.62210553"
                           z3="7.13063"
                           zFract="0.83009374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.40663"
                           xFract="0.86222357"
                           y3="3.24669"
                           yFract="0.37795497"
                           z3="6.45776"
                           zFract="0.75176333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81777"
                           xFract="0.56084816"
                           y3="3.26144"
                           yFract="0.37967205"
                           z3="5.60394"
                           zFract="0.6523681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.99186"
                           xFract="0.3482896"
                           y3="7.22282"
                           yFract="0.8408258"
                           z3="3.26042"
                           zFract="0.37955331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.92067"
                           xFract="0.1071774"
                           y3="7.26737"
                           yFract="0.84601198"
                           z3="0.98757"
                           zFract="0.11496539"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2709"
                           xFract="0.38077332"
                           y3="4.6784"
                           yFract="0.54462377"
                           z3="1.68505"
                           zFract="0.19616071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.62176"
                           xFract="0.07238057"
                           y3="5.19745"
                           yFract="0.60504762"
                           z3="3.35659"
                           zFract="0.39074869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4086"
                           xFract="0.6296281"
                           y3="5.38577"
                           yFract="0.62697041"
                           z3="8.2471"
                           zFract="0.9600647"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.62533"
                           xFract="0.88768296"
                           y3="5.58309"
                           yFract="0.6499409"
                           z3="5.69108"
                           zFract="0.66251228"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69549"
                           xFract="0.31378846"
                           y3="3.74846"
                           yFract="0.43636722"
                           z3="7.16083"
                           zFract="0.8336094"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.26819"
                           xFract="0.14763304"
                           y3="2.98616"
                           yFract="0.34762605"
                           z3="5.47482"
                           zFract="0.63733693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.00685"
                           xFract="0.35003462"
                           y3="1.1685"
                           yFract="0.13602789"
                           z3="5.07788"
                           zFract="0.59112819"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31458"
                           xFract="0.15303341"
                           y3="1.03278"
                           yFract="0.1202284"
                           z3="8.31001"
                           zFract="0.9673882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52298"
                           xFract="0.64294335"
                           y3="8.16076"
                           yFract="0.95001365"
                           z3="6.06177"
                           zFract="0.70566519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46094"
                           xFract="0.86854592"
                           y3="7.53218"
                           yFract="0.87683914"
                           z3="7.28747"
                           zFract="0.84835186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.8404"
                           xFract="0.44707018"
                           y3="3.0622"
                           yFract="0.35647805"
                           z3="3.38789"
                           zFract="0.3943924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4410"
                           xFract="0.05133787"
                           y3="3.2376"
                           yFract="0.37689678"
                           z3="0.82579"
                           zFract="0.09613219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91424"
                           xFract="0.33925367"
                           y3="1.14996"
                           yFract="0.1338696"
                           z3="1.1666"
                           zFract="0.1358067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33332"
                           xFract="0.62086458"
                           y3="1.16135"
                           yFract="0.13519554"
                           z3="7.57875"
                           zFract="0.88226047"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.07959"
                           xFract="0.94056445"
                           y3="1.6304"
                           yFract="0.18979878"
                           z3="4.9342"
                           zFract="0.57440206"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.86253"
                           xFract="0.79888358"
                           y3="6.82507"
                           yFract="0.79452277"
                           z3="2.26202"
                           zFract="0.26332717"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.17877"
                           xFract="0.48646064"
                           y3="3.97525"
                           yFract="0.46276839"
                           z3="0.15906"
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                           xFract="0.49941152"
                           y3="8.37209"
                           yFract="0.97461508"
                           z3="4.37176"
                           zFract="0.50892707"/>
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                           x3="8.39554"
                           xFract="0.97734495"
                           y3="4.04139"
                           yFract="0.4704679"
                           z3="4.51913"
                           zFract="0.52608276"/>
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                           y3="6.31516"
                           yFract="0.73516293"
                           z3="6.40799"
                           zFract="0.74596949"/>
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                           y3="4.38001"
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                           z3="8.15702"
                           zFract="0.94957827"/>
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                           x3="1.81967"
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                           y3="6.0813"
                           yFract="0.70793872"
                           z3="2.18212"
                           zFract="0.25402582"/>
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                           zFract="0.79143784"/>
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                           zFract="0.1942306"/>
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                           id="a48"
                           x3="4.69033"
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                           y3="4.55607"
                           yFract="0.53038304"
                           z3="3.94883"
                           zFract="0.45969277"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75415"
                           xFract="0.20420481"
                           y3="1.9547"
                           yFract="0.22755132"
                           z3="3.26625"
                           zFract="0.380232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.40113"
                           xFract="0.6287585"
                           y3="5.84347"
                           yFract="0.68025236"
                           z3="2.7091"
                           zFract="0.31537283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45909"
                           xFract="0.86833056"
                           y3="5.63583"
                           yFract="0.65608049"
                           z3="0.79205"
                           zFract="0.09220444"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.49149"
                           xFract="0.87210232"
                           y3="3.37364"
                           yFract="0.39273353"
                           z3="2.93564"
                           zFract="0.34174489"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.83895"
                           xFract="0.67972618"
                           y3="3.01139"
                           yFract="0.35056313"
                           z3="0.37564"
                           zFract="0.04372915"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.90488"
                           xFract="0.92022604"
                           y3="1.02574"
                           yFract="0.11940885"
                           z3="1.48169"
                           zFract="0.17248709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.92324"
                           xFract="0.68953858"
                           y3="0.70202"
                           yFract="0.08172383"
                           z3="3.66436"
                           zFract="0.42657694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.31289"
                           xFract="0.61848627"
                           y3="7.34748"
                           yFract="0.85533777"
                           z3="1.33119"
                           zFract="0.15496702"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99757"
                           xFract="0.93101631"
                           y3="7.54643"
                           yFract="0.87849802"
                           z3="3.73422"
                           zFract="0.43470951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11703"
                           xFract="0.36286094"
                           y3="6.96572"
                           yFract="0.81089618"
                           z3="7.82136"
                           zFract="0.91050328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.87942"
                           xFract="0.10237539"
                           y3="6.83912"
                           yFract="0.79615837"
                           z3="4.93982"
                           zFract="0.5750563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74737"
                           xFract="0.31982793"
                           y3="5.30186"
                           yFract="0.61720224"
                           z3="4.67854"
                           zFract="0.54464006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86325"
                           xFract="0.100493"
                           y3="5.34363"
                           yFract="0.62206479"
                           z3="7.1261"
                           zFract="0.8295664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.40132"
                           xFract="0.86160542"
                           y3="3.25182"
                           yFract="0.37855217"
                           z3="6.45105"
                           zFract="0.75098221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81088"
                           xFract="0.56004608"
                           y3="3.26379"
                           yFract="0.37994562"
                           z3="5.6061"
                           zFract="0.65261955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.98955"
                           xFract="0.34802069"
                           y3="7.21847"
                           yFract="0.84031941"
                           z3="3.25876"
                           zFract="0.37936007"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.91793"
                           xFract="0.10685843"
                           y3="7.26334"
                           yFract="0.84554283"
                           z3="0.98594"
                           zFract="0.11477564"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27391"
                           xFract="0.38112372"
                           y3="4.66578"
                           yFract="0.54315464"
                           z3="1.68892"
                           zFract="0.19661123"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.61394"
                           xFract="0.07147023"
                           y3="5.19003"
                           yFract="0.60418384"
                           z3="3.35659"
                           zFract="0.39074869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40746"
                           xFract="0.62949539"
                           y3="5.39009"
                           yFract="0.62747331"
                           z3="8.25184"
                           zFract="0.96061649"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.62002"
                           xFract="0.88706481"
                           y3="5.58525"
                           yFract="0.65019235"
                           z3="5.69069"
                           zFract="0.66246687"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69042"
                           xFract="0.31319825"
                           y3="3.7541"
                           yFract="0.43702379"
                           z3="7.15652"
                           zFract="0.83310766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.27193"
                           xFract="0.14806842"
                           y3="2.9878"
                           yFract="0.34781697"
                           z3="5.47421"
                           zFract="0.63726592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0029"
                           xFract="0.34957479"
                           y3="1.17224"
                           yFract="0.13646327"
                           z3="5.08095"
                           zFract="0.59148558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31605"
                           xFract="0.15320454"
                           y3="1.0347"
                           yFract="0.12045191"
                           z3="8.31169"
                           zFract="0.96758377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52767"
                           xFract="0.64348933"
                           y3="8.1616"
                           yFract="0.95011144"
                           z3="6.07259"
                           zFract="0.70692477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46111"
                           xFract="0.86856571"
                           y3="7.53459"
                           yFract="0.8771197"
                           z3="7.28939"
                           zFract="0.84857538"/>
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                           id="a28"
                           x3="3.8475"
                           xFract="0.4478967"
                           y3="3.06019"
                           yFract="0.35624406"
                           z3="3.38842"
                           zFract="0.3944541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43565"
                           xFract="0.05071506"
                           y3="3.23603"
                           yFract="0.37671402"
                           z3="0.82332"
                           zFract="0.09584466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91107"
                           xFract="0.33888464"
                           y3="1.15868"
                           yFract="0.13488472"
                           z3="1.17537"
                           zFract="0.13682764"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33414"
                           xFract="0.62096003"
                           y3="1.16499"
                           yFract="0.13561928"
                           z3="7.57972"
                           zFract="0.88237339"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.08454"
                           xFract="0.9411407"
                           y3="1.62551"
                           yFract="0.18922952"
                           z3="4.92199"
                           zFract="0.57298066"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.87241"
                           xFract="0.80003373"
                           y3="6.8267"
                           yFract="0.79471252"
                           z3="2.26723"
                           zFract="0.26393368"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.18074"
                           xFract="0.48668997"
                           y3="3.97995"
                           yFract="0.46331553"
                           z3="0.15209"
                           zFract="0.01770516"/>
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                           id="a35"
                           x3="4.28388"
                           xFract="0.49869675"
                           y3="8.37656"
                           yFract="0.97513544"
                           z3="4.38957"
                           zFract="0.51100037"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.38639"
                           xFract="0.97627978"
                           y3="4.03951"
                           yFract="0.47024905"
                           z3="4.54021"
                           zFract="0.52853674"/>
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                           id="a37"
                           x3="3.99646"
                           xFract="0.4652375"
                           y3="8.35665"
                           yFract="0.97281767"
                           z3="0.39557"
                           zFract="0.04604925"/>
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                           id="a38"
                           x3="6.39545"
                           xFract="0.74450968"
                           y3="2.04396"
                           yFract="0.23794229"
                           z3="2.16715"
                           zFract="0.25228313"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17222"
                           xFract="0.71852294"
                           y3="6.29273"
                           yFract="0.7325518"
                           z3="6.76403"
                           zFract="0.78741696"/>
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                           x3="2.22661"
                           xFract="0.25920501"
                           y3="6.30761"
                           yFract="0.73428401"
                           z3="6.41566"
                           zFract="0.74686237"/>
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                           x3="8.21453"
                           xFract="0.95627314"
                           y3="4.37199"
                           yFract="0.50895384"
                           z3="8.15952"
                           zFract="0.9498693"/>
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                           x3="1.80369"
                           xFract="0.20997188"
                           y3="6.08306"
                           yFract="0.70814361"
                           z3="2.17738"
                           zFract="0.25347403"/>
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                           id="a43"
                           x3="0.79257"
                           xFract="0.09226498"
                           y3="0.36548"
                           yFract="0.0425464"
                           z3="4.39432"
                           zFract="0.51155333"/>
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                           id="a44"
                           x3="2.09032"
                           xFract="0.24333917"
                           y3="1.95424"
                           yFract="0.22749777"
                           z3="6.80409"
                           zFract="0.79208044"/>
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                           xFract="0.96394356"
                           y3="8.40095"
                           yFract="0.97797474"
                           z3="0.0841"
                           zFract="0.00979028"/>
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                           x3="2.16238"
                           xFract="0.25172784"
                           y3="2.8277"
                           yFract="0.32917934"
                           z3="1.66587"
                           zFract="0.19392792"/>
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                           x3="6.10438"
                           xFract="0.71062552"
                           y3="1.87036"
                           yFract="0.21773309"
                           z3="5.90007"
                           zFract="0.6868413"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68946"
                           xFract="0.54591129"
                           y3="4.54806"
                           yFract="0.52945058"
                           z3="3.94307"
                           zFract="0.45902224"/>
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                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75917"
                           xFract="0.2047892"
                           y3="1.96269"
                           yFract="0.22848145"
                           z3="3.26588"
                           zFract="0.38018893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.40334"
                           xFract="0.62901577"
                           y3="5.84168"
                           yFract="0.68004398"
                           z3="2.70991"
                           zFract="0.31546712"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45808"
                           xFract="0.86821298"
                           y3="5.64044"
                           yFract="0.65661715"
                           z3="0.79008"
                           zFract="0.09197511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.49487"
                           xFract="0.8724958"
                           y3="3.37871"
                           yFract="0.39332374"
                           z3="2.93661"
                           zFract="0.34185781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84349"
                           xFract="0.68025469"
                           y3="3.00931"
                           yFract="0.350321"
                           z3="0.36536"
                           zFract="0.04253243"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.91128"
                           xFract="0.92097108"
                           y3="1.02112"
                           yFract="0.11887103"
                           z3="1.48337"
                           zFract="0.17268266"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.9315"
                           xFract="0.69050014"
                           y3="0.69793"
                           yFract="0.08124771"
                           z3="3.66877"
                           zFract="0.42709032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.31656"
                           xFract="0.6189135"
                           y3="7.35025"
                           yFract="0.85566024"
                           z3="1.33211"
                           zFract="0.15507412"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99651"
                           xFract="0.93089291"
                           y3="7.55604"
                           yFract="0.87961674"
                           z3="3.73349"
                           zFract="0.43462453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11604"
                           xFract="0.36274569"
                           y3="6.95944"
                           yFract="0.81016511"
                           z3="7.82641"
                           zFract="0.91109116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.88378"
                           xFract="0.10288295"
                           y3="6.83687"
                           yFract="0.79589644"
                           z3="4.94098"
                           zFract="0.57519133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74558"
                           xFract="0.31961955"
                           y3="5.29543"
                           yFract="0.61645371"
                           z3="4.66943"
                           zFract="0.54357955"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86338"
                           xFract="0.10050814"
                           y3="5.34323"
                           yFract="0.62201822"
                           z3="7.12171"
                           zFract="0.82905535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.39585"
                           xFract="0.86096864"
                           y3="3.25706"
                           yFract="0.37916217"
                           z3="6.44452"
                           zFract="0.75022203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8039"
                           xFract="0.55923352"
                           y3="3.26623"
                           yFract="0.38022967"
                           z3="5.60824"
                           zFract="0.65286867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9873"
                           xFract="0.34775876"
                           y3="7.21417"
                           yFract="0.83981884"
                           z3="3.25707"
                           zFract="0.37916333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.91517"
                           xFract="0.10653714"
                           y3="7.25926"
                           yFract="0.84506787"
                           z3="0.98431"
                           zFract="0.11458589"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27687"
                           xFract="0.3814683"
                           y3="4.65313"
                           yFract="0.54168203"
                           z3="1.69275"
                           zFract="0.19705709"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.60611"
                           xFract="0.07055872"
                           y3="5.18248"
                           yFract="0.60330493"
                           z3="3.35643"
                           zFract="0.39073007"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40613"
                           xFract="0.62934056"
                           y3="5.39441"
                           yFract="0.62797621"
                           z3="8.25652"
                           zFract="0.9611613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.61443"
                           xFract="0.88641406"
                           y3="5.58741"
                           yFract="0.6504438"
                           z3="5.69016"
                           zFract="0.66240518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68553"
                           xFract="0.31262899"
                           y3="3.75984"
                           yFract="0.43769199"
                           z3="7.15231"
                           zFract="0.83261756"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.27568"
                           xFract="0.14850497"
                           y3="2.98963"
                           yFract="0.34803"
                           z3="5.47354"
                           zFract="0.63718792"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99903"
                           xFract="0.34912428"
                           y3="1.17592"
                           yFract="0.13689167"
                           z3="5.08421"
                           zFract="0.59186508"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31723"
                           xFract="0.1533419"
                           y3="1.03658"
                           yFract="0.12067076"
                           z3="8.31313"
                           zFract="0.96775141"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53233"
                           xFract="0.64403181"
                           y3="8.16221"
                           yFract="0.95018245"
                           z3="6.08326"
                           zFract="0.70816689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46128"
                           xFract="0.8685855"
                           y3="7.5370"
                           yFract="0.87740025"
                           z3="7.29141"
                           zFract="0.84881053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.8546"
                           xFract="0.44872323"
                           y3="3.05799"
                           yFract="0.35598795"
                           z3="3.38892"
                           zFract="0.39451231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43032"
                           xFract="0.05009458"
                           y3="3.23444"
                           yFract="0.37652892"
                           z3="0.82084"
                           zFract="0.09555595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90819"
                           xFract="0.33854937"
                           y3="1.16748"
                           yFract="0.13590915"
                           z3="1.18438"
                           zFract="0.13787652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33487"
                           xFract="0.62104501"
                           y3="1.16871"
                           yFract="0.13605233"
                           z3="7.58085"
                           zFract="0.88250493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.08939"
                           xFract="0.9417053"
                           y3="1.62028"
                           yFract="0.18862068"
                           z3="4.90954"
                           zFract="0.57153133"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.88301"
                           xFract="0.80126771"
                           y3="6.8284"
                           yFract="0.79491042"
                           z3="2.27234"
                           zFract="0.26452855"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.1829"
                           xFract="0.48694142"
                           y3="3.98486"
                           yFract="0.46388711"
                           z3="0.14452"
                           zFract="0.01682392"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.27747"
                           xFract="0.49795054"
                           y3="8.38126"
                           yFract="0.97568258"
                           z3="4.40759"
                           zFract="0.51309813"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.37685"
                           xFract="0.9751692"
                           y3="4.03774"
                           yFract="0.470043"
                           z3="4.56167"
                           zFract="0.53103495"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.99215"
                           xFract="0.46473576"
                           y3="8.35525"
                           yFract="0.9726547"
                           z3="0.39626"
                           zFract="0.04612958"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.40791"
                           xFract="0.74596018"
                           y3="2.04162"
                           yFract="0.23766988"
                           z3="2.16586"
                           zFract="0.25213296"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17213"
                           xFract="0.71851246"
                           y3="6.28172"
                           yFract="0.73127009"
                           z3="6.76491"
                           zFract="0.7875194"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.21832"
                           xFract="0.25823995"
                           y3="6.29975"
                           yFract="0.73336901"
                           z3="6.42256"
                           zFract="0.74766562"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.20669"
                           xFract="0.95536047"
                           y3="4.36371"
                           yFract="0.50798995"
                           z3="8.16167"
                           zFract="0.95011958"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.78783"
                           xFract="0.20812558"
                           y3="6.08494"
                           yFract="0.70836246"
                           z3="2.17246"
                           zFract="0.25290128"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.79711"
                           xFract="0.09279349"
                           y3="0.36618"
                           yFract="0.04262789"
                           z3="4.38723"
                           zFract="0.51072797"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.08408"
                           xFract="0.24261275"
                           y3="1.94973"
                           yFract="0.22697275"
                           z3="6.80942"
                           zFract="0.79270092"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.27452"
                           xFract="0.96325672"
                           y3="8.40438"
                           yFract="0.97837404"
                           z3="0.07858"
                           zFract="0.00914769"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.15781"
                           xFract="0.25119584"
                           y3="2.83243"
                           yFract="0.32972997"
                           z3="1.66326"
                           zFract="0.19362409"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.10735"
                           xFract="0.71097126"
                           y3="1.86386"
                           yFract="0.21697641"
                           z3="5.88769"
                           zFract="0.68540012"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68863"
                           xFract="0.54581467"
                           y3="4.54056"
                           yFract="0.52857748"
                           z3="3.93787"
                           zFract="0.45841689"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76404"
                           xFract="0.20535613"
                           y3="1.97063"
                           yFract="0.22940577"
                           z3="3.2655"
                           zFract="0.38014469"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.4055"
                           xFract="0.62926722"
                           y3="5.83928"
                           yFract="0.67976459"
                           z3="2.71123"
                           zFract="0.31562079"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45714"
                           xFract="0.86810356"
                           y3="5.64509"
                           yFract="0.65715847"
                           z3="0.78823"
                           zFract="0.09175975"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.49826"
                           xFract="0.87289043"
                           y3="3.38378"
                           yFract="0.39391395"
                           z3="2.93764"
                           zFract="0.34197772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.84809"
                           xFract="0.68079019"
                           y3="3.00721"
                           yFract="0.35007653"
                           z3="0.35514"
                           zFract="0.0413427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.91763"
                           xFract="0.9217103"
                           y3="1.01648"
                           yFract="0.11833088"
                           z3="1.48507"
                           zFract="0.17288056"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.93975"
                           xFract="0.69146055"
                           y3="0.69383"
                           yFract="0.08077041"
                           z3="3.67317"
                           zFract="0.42760253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.32018"
                           xFract="0.61933492"
                           y3="7.35361"
                           yFract="0.85605138"
                           z3="1.33262"
                           zFract="0.15513349"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99503"
                           xFract="0.93072062"
                           y3="7.56609"
                           yFract="0.88078669"
                           z3="3.73237"
                           zFract="0.43449415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11516"
                           xFract="0.36264325"
                           y3="6.95331"
                           yFract="0.8094515"
                           z3="7.83171"
                           zFract="0.91170815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.8887"
                           xFract="0.1034557"
                           y3="6.83469"
                           yFract="0.79564266"
                           z3="4.94262"
                           zFract="0.57538225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74394"
                           xFract="0.31942864"
                           y3="5.28875"
                           yFract="0.61567607"
                           z3="4.66033"
                           zFract="0.5425202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86348"
                           xFract="0.10051978"
                           y3="5.34278"
                           yFract="0.62196584"
                           z3="7.11749"
                           zFract="0.82856409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.39022"
                           xFract="0.86031324"
                           y3="3.2624"
                           yFract="0.37978381"
                           z3="6.43815"
                           zFract="0.74948049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79685"
                           xFract="0.55841282"
                           y3="3.26877"
                           yFract="0.38052536"
                           z3="5.61037"
                           zFract="0.65311663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.98512"
                           xFract="0.34750498"
                           y3="7.20993"
                           yFract="0.83932525"
                           z3="3.25535"
                           zFract="0.3789631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.91237"
                           xFract="0.10621118"
                           y3="7.25515"
                           yFract="0.84458942"
                           z3="0.98265"
                           zFract="0.11439264"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2798"
                           xFract="0.38180939"
                           y3="4.64044"
                           yFract="0.54020475"
                           z3="1.69655"
                           zFract="0.19749946"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.59825"
                           xFract="0.06964372"
                           y3="5.1748"
                           yFract="0.60241088"
                           z3="3.35612"
                           zFract="0.39069398"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4046"
                           xFract="0.62916245"
                           y3="5.39875"
                           yFract="0.62848144"
                           z3="8.26114"
                           zFract="0.96169913"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.60857"
                           xFract="0.88573189"
                           y3="5.58957"
                           yFract="0.65069525"
                           z3="5.68947"
                           zFract="0.66232485"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68081"
                           xFract="0.31207952"
                           y3="3.76566"
                           yFract="0.43836951"
                           z3="7.1482"
                           zFract="0.83213911"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.27944"
                           xFract="0.14894268"
                           y3="2.99162"
                           yFract="0.34826166"
                           z3="5.47281"
                           zFract="0.63710294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99526"
                           xFract="0.3486854"
                           y3="1.17953"
                           yFract="0.13731192"
                           z3="5.08767"
                           zFract="0.59226787"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31811"
                           xFract="0.15344435"
                           y3="1.03841"
                           yFract="0.1208838"
                           z3="8.31433"
                           zFract="0.9678911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53697"
                           xFract="0.64457196"
                           y3="8.16258"
                           yFract="0.95022552"
                           z3="6.09376"
                           zFract="0.70938922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46145"
                           xFract="0.86860529"
                           y3="7.5394"
                           yFract="0.87767964"
                           z3="7.29353"
                           zFract="0.84905732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86171"
                           xFract="0.44955093"
                           y3="3.05557"
                           yFract="0.35570623"
                           z3="3.3894"
                           zFract="0.39456818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.42502"
                           xFract="0.0494776"
                           y3="3.23284"
                           yFract="0.37634266"
                           z3="0.81836"
                           zFract="0.09526725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90562"
                           xFract="0.33825019"
                           y3="1.17634"
                           yFract="0.13694056"
                           z3="1.19362"
                           zFract="0.13895217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33551"
                           xFract="0.62111952"
                           y3="1.17252"
                           yFract="0.13649587"
                           z3="7.58213"
                           zFract="0.88265394"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.09413"
                           xFract="0.94225709"
                           y3="1.61474"
                           yFract="0.18797576"
                           z3="4.89686"
                           zFract="0.57005522"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.89424"
                           xFract="0.80257502"
                           y3="6.83013"
                           yFract="0.79511182"
                           z3="2.27734"
                           zFract="0.26511061"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.18524"
                           xFract="0.48721383"
                           y3="3.98996"
                           yFract="0.46448082"
                           z3="0.13638"
                           zFract="0.01587632"/>
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                           id="a35"
                           x3="4.27082"
                           xFract="0.4971764"
                           y3="8.38615"
                           yFract="0.97625184"
                           z3="4.42577"
                           zFract="0.5152145"/>
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                           x3="8.36694"
                           xFract="0.97401556"
                           y3="4.0361"
                           yFract="0.46985208"
                           z3="4.58342"
                           zFract="0.53356692"/>
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                           x3="3.98786"
                           xFract="0.46423635"
                           y3="8.35389"
                           yFract="0.97249638"
                           z3="0.39664"
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                           xFract="0.74743861"
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                           yFract="0.23738467"
                           z3="2.16446"
                           zFract="0.25196998"/>
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                           xFract="0.71849383"
                           y3="6.27099"
                           yFract="0.73002099"
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                           xFract="0.25727722"
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                           yFract="0.73242723"
                           z3="6.42864"
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                           xFract="0.95440938"
                           y3="4.35523"
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                           x3="2.07808"
                           xFract="0.24191428"
                           y3="1.94499"
                           yFract="0.22642095"
                           z3="6.81454"
                           zFract="0.79329695"/>
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                           x3="8.2696"
                           xFract="0.96268397"
                           y3="8.4082"
                           yFract="0.97881873"
                           z3="0.0731"
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                           x3="2.15308"
                           xFract="0.25064521"
                           y3="2.83727"
                           yFract="0.33029341"
                           z3="1.66064"
                           zFract="0.19331909"/>
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                           x3="6.11065"
                           xFract="0.71135543"
                           y3="1.85723"
                           yFract="0.2162046"
                           z3="5.87539"
                           zFract="0.68396824"/>
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                           id="a48"
                           x3="4.68787"
                           xFract="0.54572619"
                           y3="4.53368"
                           yFract="0.52777656"
                           z3="3.93323"
                           zFract="0.45787674"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76875"
                           xFract="0.20590443"
                           y3="1.97853"
                           yFract="0.23032542"
                           z3="3.26511"
                           zFract="0.38009929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.4076"
                           xFract="0.62951169"
                           y3="5.83628"
                           yFract="0.67941536"
                           z3="2.71305"
                           zFract="0.31583266"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45628"
                           xFract="0.86800344"
                           y3="5.64978"
                           yFract="0.65770444"
                           z3="0.78649"
                           zFract="0.09155719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50166"
                           xFract="0.87328624"
                           y3="3.38883"
                           yFract="0.39450183"
                           z3="2.93874"
                           zFract="0.34210577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85274"
                           xFract="0.6813315"
                           y3="3.00509"
                           yFract="0.34982974"
                           z3="0.34499"
                           zFract="0.04016111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.92394"
                           xFract="0.92244486"
                           y3="1.01183"
                           yFract="0.11778956"
                           z3="1.48679"
                           zFract="0.17308079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.94798"
                           xFract="0.69241862"
                           y3="0.68974"
                           yFract="0.08029429"
                           z3="3.67757"
                           zFract="0.42811475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.32376"
                           xFract="0.61975167"
                           y3="7.35757"
                           yFract="0.85651237"
                           z3="1.33275"
                           zFract="0.15514862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99317"
                           xFract="0.93050409"
                           y3="7.57659"
                           yFract="0.88200902"
                           z3="3.73088"
                           zFract="0.43432069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1144"
                           xFract="0.36255478"
                           y3="6.94732"
                           yFract="0.80875419"
                           z3="7.83724"
                           zFract="0.91235191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.89414"
                           xFract="0.10408898"
                           y3="6.83256"
                           yFract="0.7953947"
                           z3="4.94473"
                           zFract="0.57562788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74248"
                           xFract="0.31925868"
                           y3="5.28184"
                           yFract="0.61487167"
                           z3="4.65123"
                           zFract="0.54146084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86353"
                           xFract="0.1005256"
                           y3="5.34225"
                           yFract="0.62190414"
                           z3="7.11345"
                           zFract="0.82809378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.38442"
                           xFract="0.85963805"
                           y3="3.26782"
                           yFract="0.38041477"
                           z3="6.43193"
                           zFract="0.7487564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78972"
                           xFract="0.5575828"
                           y3="3.27137"
                           yFract="0.38082803"
                           z3="5.61249"
                           zFract="0.65336342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9830"
                           xFract="0.34725819"
                           y3="7.20574"
                           yFract="0.83883748"
                           z3="3.25361"
                           zFract="0.37876055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.90951"
                           xFract="0.10587824"
                           y3="7.25101"
                           yFract="0.84410747"
                           z3="0.98097"
                           zFract="0.11419707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28268"
                           xFract="0.38214465"
                           y3="4.62772"
                           yFract="0.53872399"
                           z3="1.70031"
                           zFract="0.19793717"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.59037"
                           xFract="0.06872639"
                           y3="5.1670"
                           yFract="0.60150287"
                           z3="3.35566"
                           zFract="0.39064043"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40287"
                           xFract="0.62896106"
                           y3="5.4031"
                           yFract="0.62898783"
                           z3="8.26569"
                           zFract="0.9622288"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.60243"
                           xFract="0.88501711"
                           y3="5.59173"
                           yFract="0.6509467"
                           z3="5.68864"
                           zFract="0.66222823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.67627"
                           xFract="0.31155101"
                           y3="3.77155"
                           yFract="0.43905518"
                           z3="7.14422"
                           zFract="0.83167579"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.28319"
                           xFract="0.14937923"
                           y3="2.99379"
                           yFract="0.34851428"
                           z3="5.47203"
                           zFract="0.63701214"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99158"
                           xFract="0.348257"
                           y3="1.18307"
                           yFract="0.13772402"
                           z3="5.09132"
                           zFract="0.59269277"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3187"
                           xFract="0.15351303"
                           y3="1.04017"
                           yFract="0.12108868"
                           z3="8.31529"
                           zFract="0.96800286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54157"
                           xFract="0.64510746"
                           y3="8.16271"
                           yFract="0.95024065"
                           z3="6.1041"
                           zFract="0.71059292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46161"
                           xFract="0.86862392"
                           y3="7.54175"
                           yFract="0.87795321"
                           z3="7.29573"
                           zFract="0.84931343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.86881"
                           xFract="0.45037745"
                           y3="3.0529"
                           yFract="0.35539541"
                           z3="3.38983"
                           zFract="0.39461824"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.41976"
                           xFract="0.04886527"
                           y3="3.2312"
                           yFract="0.37615174"
                           z3="0.81588"
                           zFract="0.09497855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90335"
                           xFract="0.33798594"
                           y3="1.18524"
                           yFract="0.13797663"
                           z3="1.20307"
                           zFract="0.14005226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33606"
                           xFract="0.62118355"
                           y3="1.17642"
                           yFract="0.13694987"
                           z3="7.58355"
                           zFract="0.88281925"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.09876"
                           xFract="0.94279608"
                           y3="1.60888"
                           yFract="0.18729358"
                           z3="4.88395"
                           zFract="0.56855234"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.9060"
                           xFract="0.80394403"
                           y3="6.83187"
                           yFract="0.79531438"
                           z3="2.28221"
                           zFract="0.26567754"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.18776"
                           xFract="0.48750719"
                           y3="3.99522"
                           yFract="0.46509314"
                           z3="0.12767"
                           zFract="0.01486237"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.26395"
                           xFract="0.49637665"
                           y3="8.39123"
                           yFract="0.97684321"
                           z3="4.44407"
                           zFract="0.51734485"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.35669"
                           xFract="0.97282233"
                           y3="4.03463"
                           yFract="0.46968096"
                           z3="4.60537"
                           zFract="0.53612217"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.98357"
                           xFract="0.46373694"
                           y3="8.3526"
                           yFract="0.9723462"
                           z3="0.39673"
                           zFract="0.04618429"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.43354"
                           xFract="0.74894382"
                           y3="2.03662"
                           yFract="0.23708782"
                           z3="2.16296"
                           zFract="0.25179536"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17176"
                           xFract="0.71846939"
                           y3="6.2606"
                           yFract="0.72881146"
                           z3="6.76532"
                           zFract="0.78756713"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20193"
                           xFract="0.25633195"
                           y3="6.2834"
                           yFract="0.73146567"
                           z3="6.43385"
                           zFract="0.74897991"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.19002"
                           xFract="0.95341988"
                           y3="4.34661"
                           yFract="0.5059993"
                           z3="8.16474"
                           zFract="0.95047697"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.75675"
                           xFract="0.20450748"
                           y3="6.08882"
                           yFract="0.70881414"
                           z3="2.16228"
                           zFract="0.2517162"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.80627"
                           xFract="0.09385982"
                           y3="0.36649"
                           yFract="0.04266398"
                           z3="4.37201"
                           zFract="0.50895617"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07234"
                           xFract="0.24124607"
                           y3="1.94007"
                           yFract="0.2258482"
                           z3="6.8194"
                           zFract="0.79386271"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.26572"
                           xFract="0.96223229"
                           y3="8.41239"
                           yFract="0.9793065"
                           z3="0.06769"
                           zFract="0.00787996"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.14817"
                           xFract="0.25007362"
                           y3="2.84225"
                           yFract="0.33087314"
                           z3="1.65798"
                           zFract="0.19300943"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.11426"
                           xFract="0.71177567"
                           y3="1.85051"
                           yFract="0.21542231"
                           z3="5.86318"
                           zFract="0.68254685"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68725"
                           xFract="0.54565402"
                           y3="4.52751"
                           yFract="0.5270583"
                           z3="3.9292"
                           zFract="0.4574076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a43" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O4O4O0O4O1O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s18s19;s1;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.7733"
                           xFract="0.20643411"
                           y3="1.98638"
                           yFract="0.23123926"
                           z3="3.26471"
                           zFract="0.38005272"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.40966"
                           xFract="0.6297515"
                           y3="5.83269"
                           yFract="0.67899744"
                           z3="2.71537"
                           zFract="0.31610274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45551"
                           xFract="0.8679138"
                           y3="5.6545"
                           yFract="0.65825391"
                           z3="0.78485"
                           zFract="0.09136627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50507"
                           xFract="0.8736832"
                           y3="3.39387"
                           yFract="0.39508855"
                           z3="2.9399"
                           zFract="0.34224081"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.85746"
                           xFract="0.68188097"
                           y3="3.00298"
                           yFract="0.34958411"
                           z3="0.33489"
                           zFract="0.03898535"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.9302"
                           xFract="0.92317361"
                           y3="1.00716"
                           yFract="0.11724591"
                           z3="1.48853"
                           zFract="0.17328335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.95619"
                           xFract="0.69337437"
                           y3="0.68564"
                           yFract="0.079817"
                           z3="3.68195"
                           zFract="0.42862463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.32731"
                           xFract="0.62016494"
                           y3="7.36211"
                           yFract="0.85704089"
                           z3="1.33249"
                           zFract="0.15511836"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99094"
                           xFract="0.9302445"
                           y3="7.58752"
                           yFract="0.88328141"
                           z3="3.72904"
                           zFract="0.43410649"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11374"
                           xFract="0.36247794"
                           y3="6.9415"
                           yFract="0.80807667"
                           z3="7.84301"
                           zFract="0.91302361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.9001"
                           xFract="0.1047828"
                           y3="6.8305"
                           yFract="0.79515489"
                           z3="4.94729"
                           zFract="0.5759259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74118"
                           xFract="0.31910734"
                           y3="5.27468"
                           yFract="0.61403815"
                           z3="4.64213"
                           zFract="0.54040149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86346"
                           xFract="0.10051745"
                           y3="5.3416"
                           yFract="0.62182847"
                           z3="7.10963"
                           zFract="0.82764908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.37846"
                           xFract="0.85894423"
                           y3="3.2733"
                           yFract="0.38105271"
                           z3="6.42588"
                           zFract="0.74805211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78252"
                           xFract="0.55674463"
                           y3="3.27404"
                           yFract="0.38113885"
                           z3="5.61462"
                           zFract="0.65361138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.98095"
                           xFract="0.34701954"
                           y3="7.20161"
                           yFract="0.8383567"
                           z3="3.25184"
                           zFract="0.3785545"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.90659"
                           xFract="0.10553832"
                           y3="7.24687"
                           yFract="0.84362552"
                           z3="0.97924"
                           zFract="0.11399568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28552"
                           xFract="0.38247526"
                           y3="4.61498"
                           yFract="0.53724089"
                           z3="1.70402"
                           zFract="0.19836906"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.58247"
                           xFract="0.06780673"
                           y3="5.15908"
                           yFract="0.60058088"
                           z3="3.35508"
                           zFract="0.39057291"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40094"
                           xFract="0.62873638"
                           y3="5.40747"
                           yFract="0.62949655"
                           z3="8.27018"
                           zFract="0.96275149"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.59602"
                           xFract="0.88427091"
                           y3="5.5939"
                           yFract="0.65119932"
                           z3="5.68766"
                           zFract="0.66211414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.67193"
                           xFract="0.31104578"
                           y3="3.77752"
                           yFract="0.43975017"
                           z3="7.14035"
                           zFract="0.83122527"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.28694"
                           xFract="0.14981577"
                           y3="2.99611"
                           yFract="0.34878435"
                           z3="5.4712"
                           zFract="0.63691552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98799"
                           xFract="0.34783908"
                           y3="1.18653"
                           yFract="0.1381268"
                           z3="5.09518"
                           zFract="0.59314213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31899"
                           xFract="0.15354679"
                           y3="1.04186"
                           yFract="0.12128542"
                           z3="8.31603"
                           zFract="0.968089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54614"
                           xFract="0.64563946"
                           y3="8.16259"
                           yFract="0.95022668"
                           z3="6.11424"
                           zFract="0.71177335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46175"
                           xFract="0.86864022"
                           y3="7.54406"
                           yFract="0.87822212"
                           z3="7.29801"
                           zFract="0.84957885"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.8759"
                           xFract="0.45120282"
                           y3="3.04997"
                           yFract="0.35505432"
                           z3="3.39023"
                           zFract="0.39466481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.41453"
                           xFract="0.04825643"
                           y3="3.22954"
                           yFract="0.3759585"
                           z3="0.8134"
                           zFract="0.09468985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90141"
                           xFract="0.3377601"
                           y3="1.19416"
                           yFract="0.13901503"
                           z3="1.21272"
                           zFract="0.14117564"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33652"
                           xFract="0.6212371"
                           y3="1.1804"
                           yFract="0.1374132"
                           z3="7.58512"
                           zFract="0.88300202"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.10329"
                           xFract="0.94332343"
                           y3="1.60274"
                           yFract="0.18657881"
                           z3="4.87083"
                           zFract="0.56702501"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.91817"
                           xFract="0.80536077"
                           y3="6.8336"
                           yFract="0.79551577"
                           z3="2.28693"
                           zFract="0.26622701"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.19043"
                           xFract="0.48781801"
                           y3="4.0006"
                           yFract="0.46571944"
                           z3="0.11841"
                           zFract="0.01378439"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.25688"
                           xFract="0.49555361"
                           y3="8.39647"
                           yFract="0.97745322"
                           z3="4.46244"
                           zFract="0.51948335"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.34612"
                           xFract="0.97159185"
                           y3="4.03335"
                           yFract="0.46953195"
                           z3="4.62743"
                           zFract="0.53869023"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9793"
                           xFract="0.46323986"
                           y3="8.35139"
                           yFract="0.97220534"
                           z3="0.39658"
                           zFract="0.04616683"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.44666"
                           xFract="0.75047116"
                           y3="2.03399"
                           yFract="0.23678166"
                           z3="2.16135"
                           zFract="0.25160794"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17152"
                           xFract="0.71844145"
                           y3="6.25065"
                           yFract="0.72765316"
                           z3="6.76487"
                           zFract="0.78751475"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.19412"
                           xFract="0.25542277"
                           y3="6.27506"
                           yFract="0.73049479"
                           z3="6.43814"
                           zFract="0.74947932"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.18121"
                           xFract="0.95239428"
                           y3="4.33792"
                           yFract="0.50498767"
                           z3="8.16555"
                           zFract="0.95057126"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.74163"
                           xFract="0.20274733"
                           y3="6.09072"
                           yFract="0.70903533"
                           z3="2.15714"
                           zFract="0.25111784"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.81092"
                           xFract="0.09440114"
                           y3="0.36603"
                           yFract="0.04261043"
                           z3="4.36388"
                           zFract="0.50800974"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.0669"
                           xFract="0.24061279"
                           y3="1.93504"
                           yFract="0.22526265"
                           z3="6.82397"
                           zFract="0.79439472"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.26294"
                           xFract="0.96190867"
                           y3="8.41697"
                           yFract="0.97983967"
                           z3="0.06241"
                           zFract="0.0072653"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.14306"
                           xFract="0.24947876"
                           y3="2.8474"
                           yFract="0.33147266"
                           z3="1.65527"
                           zFract="0.19269395"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.11815"
                           xFract="0.71222852"
                           y3="1.84372"
                           yFract="0.21463187"
                           z3="5.8511"
                           zFract="0.68114059"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68683"
                           xFract="0.54560512"
                           y3="4.52215"
                           yFract="0.52643433"
                           z3="3.92579"
                           zFract="0.45701063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO3O1O4O4O4O0O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s14s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.77768"
                           xFract="0.20694399"
                           y3="1.99418"
                           yFract="0.23214728"
                           z3="3.26432"
                           zFract="0.38000732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.41168"
                           xFract="0.62998665"
                           y3="5.82854"
                           yFract="0.67851432"
                           z3="2.71817"
                           zFract="0.31642869"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45482"
                           xFract="0.86783348"
                           y3="5.65925"
                           yFract="0.65880687"
                           z3="0.78333"
                           zFract="0.09118932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50848"
                           xFract="0.87408017"
                           y3="3.39888"
                           yFract="0.39567177"
                           z3="2.94113"
                           zFract="0.342384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86223"
                           xFract="0.68243626"
                           y3="3.00087"
                           yFract="0.34933848"
                           z3="0.32488"
                           zFract="0.03782006"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.93641"
                           xFract="0.92389653"
                           y3="1.00249"
                           yFract="0.11670227"
                           z3="1.4903"
                           zFract="0.1734894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.96437"
                           xFract="0.69432662"
                           y3="0.68154"
                           yFract="0.07933971"
                           z3="3.68633"
                           zFract="0.42913452"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.33082"
                           xFract="0.62057354"
                           y3="7.36722"
                           yFract="0.85763575"
                           z3="1.33186"
                           zFract="0.15504502"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98837"
                           xFract="0.92994532"
                           y3="7.59888"
                           yFract="0.88460385"
                           z3="3.72688"
                           zFract="0.43385504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11318"
                           xFract="0.36241275"
                           y3="6.93582"
                           yFract="0.80741544"
                           z3="7.8490"
                           zFract="0.91372092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.90654"
                           xFract="0.1055325"
                           y3="6.82851"
                           yFract="0.79492323"
                           z3="4.95027"
                           zFract="0.57627281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74004"
                           xFract="0.31897463"
                           y3="5.26728"
                           yFract="0.6131767"
                           z3="4.63304"
                           zFract="0.5393433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86325"
                           xFract="0.100493"
                           y3="5.34082"
                           yFract="0.62173767"
                           z3="7.10606"
                           zFract="0.82723349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.37233"
                           xFract="0.85823062"
                           y3="3.27884"
                           yFract="0.38169763"
                           z3="6.41999"
                           zFract="0.74736644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77526"
                           xFract="0.55589947"
                           y3="3.27677"
                           yFract="0.38145666"
                           z3="5.61676"
                           zFract="0.65386051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.97895"
                           xFract="0.34678672"
                           y3="7.19755"
                           yFract="0.83788406"
                           z3="3.25004"
                           zFract="0.37834495"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.90358"
                           xFract="0.10518792"
                           y3="7.24275"
                           yFract="0.8431459"
                           z3="0.97746"
                           zFract="0.11378846"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28831"
                           xFract="0.38280006"
                           y3="4.60222"
                           yFract="0.53575547"
                           z3="1.70768"
                           zFract="0.19879513"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.57455"
                           xFract="0.06688474"
                           y3="5.15106"
                           yFract="0.59964725"
                           z3="3.35437"
                           zFract="0.39049026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39881"
                           xFract="0.62848842"
                           y3="5.41185"
                           yFract="0.63000644"
                           z3="8.27461"
                           zFract="0.9632672"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58936"
                           xFract="0.8834956"
                           y3="5.59607"
                           yFract="0.65145193"
                           z3="5.68652"
                           zFract="0.66198143"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66777"
                           xFract="0.31056151"
                           y3="3.78355"
                           yFract="0.44045213"
                           z3="7.1366"
                           zFract="0.83078873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.29067"
                           xFract="0.15024999"
                           y3="2.9986"
                           yFract="0.34907422"
                           z3="5.47031"
                           zFract="0.63681191"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.9845"
                           xFract="0.3474328"
                           y3="1.18993"
                           yFract="0.13852261"
                           z3="5.09924"
                           zFract="0.59361476"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31898"
                           xFract="0.15354563"
                           y3="1.04348"
                           yFract="0.12147401"
                           z3="8.31654"
                           zFract="0.96814837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55065"
                           xFract="0.64616448"
                           y3="8.16223"
                           yFract="0.95018477"
                           z3="6.1242"
                           zFract="0.71293281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46187"
                           xFract="0.86865419"
                           y3="7.54629"
                           yFract="0.87848172"
                           z3="7.30035"
                           zFract="0.84985126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.88296"
                           xFract="0.45202469"
                           y3="3.04674"
                           yFract="0.35467831"
                           z3="3.39059"
                           zFract="0.39470672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.40935"
                           xFract="0.04765342"
                           y3="3.22785"
                           yFract="0.37576176"
                           z3="0.81094"
                           zFract="0.09440347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89979"
                           xFract="0.33757151"
                           y3="1.20308"
                           yFract="0.14005343"
                           z3="1.22255"
                           zFract="0.14231998"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33689"
                           xFract="0.62128017"
                           y3="1.18447"
                           yFract="0.13788699"
                           z3="7.58681"
                           zFract="0.88319875"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.10769"
                           xFract="0.94383564"
                           y3="1.59631"
                           yFract="0.18583028"
                           z3="4.85752"
                           zFract="0.56547556"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.93064"
                           xFract="0.80681243"
                           y3="6.83528"
                           yFract="0.79571134"
                           z3="2.29147"
                           zFract="0.26675552"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.19323"
                           xFract="0.48814396"
                           y3="4.00606"
                           yFract="0.46635505"
                           z3="0.10864"
                           zFract="0.01264704"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.24966"
                           xFract="0.49471312"
                           y3="8.40186"
                           yFract="0.97808068"
                           z3="4.48082"
                           zFract="0.52162301"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.33528"
                           xFract="0.97032994"
                           y3="4.03227"
                           yFract="0.46940622"
                           z3="4.64948"
                           zFract="0.54125712"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97504"
                           xFract="0.46274394"
                           y3="8.35027"
                           yFract="0.97207496"
                           z3="0.3962"
                           zFract="0.04612259"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.45992"
                           xFract="0.75201478"
                           y3="2.03127"
                           yFract="0.23646501"
                           z3="2.15964"
                           zFract="0.25140887"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17123"
                           xFract="0.71840769"
                           y3="6.2412"
                           yFract="0.72655306"
                           z3="6.76401"
                           zFract="0.78741463"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.18677"
                           xFract="0.25456714"
                           y3="6.26674"
                           yFract="0.72952624"
                           z3="6.44149"
                           zFract="0.7498693"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.1721"
                           xFract="0.95133377"
                           y3="4.32922"
                           yFract="0.50397489"
                           z3="8.16583"
                           zFract="0.95060386"/>
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                           x3="1.72688"
                           xFract="0.20103024"
                           y3="6.09251"
                           yFract="0.7092437"
                           z3="2.15204"
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                           xFract="0.09494944"
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                           yFract="0.0425045"
                           z3="4.35541"
                           zFract="0.50702373"/>
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                           x3="2.06177"
                           xFract="0.24001559"
                           y3="1.92995"
                           yFract="0.22467011"
                           z3="6.82822"
                           zFract="0.79488947"/>
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                           y3="8.42192"
                           yFract="0.98041591"
                           z3="0.05729"
                           zFract="0.00666927"/>
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                           x3="2.13774"
                           xFract="0.24885944"
                           y3="2.85276"
                           yFract="0.33209664"
                           z3="1.65248"
                           zFract="0.19236916"/>
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                           x3="6.1223"
                           xFract="0.71271163"
                           y3="1.83688"
                           yFract="0.21383561"
                           z3="5.83914"
                           zFract="0.6797483"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68663"
                           xFract="0.54558184"
                           y3="4.51767"
                           yFract="0.5259128"
                           z3="3.92305"
                           zFract="0.45669166"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO3O1O4O4O4O0O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s14s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78188"
                           xFract="0.20743293"
                           y3="2.00193"
                           yFract="0.23304947"
                           z3="3.26393"
                           zFract="0.37996192"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.41368"
                           xFract="0.63021948"
                           y3="5.82385"
                           yFract="0.67796835"
                           z3="2.72142"
                           zFract="0.31680703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45423"
                           xFract="0.8677648"
                           y3="5.66402"
                           yFract="0.65936216"
                           z3="0.78192"
                           zFract="0.09102518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.51188"
                           xFract="0.87447597"
                           y3="3.40386"
                           yFract="0.39625151"
                           z3="2.94242"
                           zFract="0.34253417"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.86706"
                           xFract="0.68299853"
                           y3="2.99878"
                           yFract="0.34909517"
                           z3="0.31495"
                           zFract="0.03666409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.94257"
                           xFract="0.92461363"
                           y3="0.99781"
                           yFract="0.11615746"
                           z3="1.49209"
                           zFract="0.17369778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.9725"
                           xFract="0.69527305"
                           y3="0.67745"
                           yFract="0.07886358"
                           z3="3.69071"
                           zFract="0.4296444"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.3343"
                           xFract="0.62097866"
                           y3="7.3729"
                           yFract="0.85829698"
                           z3="1.33088"
                           zFract="0.15493093"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9855"
                           xFract="0.92961121"
                           y3="7.61065"
                           yFract="0.88597402"
                           z3="3.7244"
                           zFract="0.43356634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11272"
                           xFract="0.3623592"
                           y3="6.9303"
                           yFract="0.80677285"
                           z3="7.8552"
                           zFract="0.91444268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.91345"
                           xFract="0.10633691"
                           y3="6.82661"
                           yFract="0.79470205"
                           z3="4.95365"
                           zFract="0.57666628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73907"
                           xFract="0.31886171"
                           y3="5.25964"
                           yFract="0.61228731"
                           z3="4.62396"
                           zFract="0.53828628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86284"
                           xFract="0.10044527"
                           y3="5.33989"
                           yFract="0.6216294"
                           z3="7.10276"
                           zFract="0.82684933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.36603"
                           xFract="0.85749722"
                           y3="3.28442"
                           yFract="0.38234721"
                           z3="6.41427"
                           zFract="0.74670056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76795"
                           xFract="0.5550485"
                           y3="3.27954"
                           yFract="0.38177912"
                           z3="5.61891"
                           zFract="0.65411079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.97702"
                           xFract="0.34656204"
                           y3="7.19354"
                           yFract="0.83741725"
                           z3="3.24822"
                           zFract="0.37813308"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.90049"
                           xFract="0.1048282"
                           y3="7.23866"
                           yFract="0.84266978"
                           z3="0.9756"
                           zFract="0.11357194"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29106"
                           xFract="0.38312019"
                           y3="4.58947"
                           yFract="0.53427121"
                           z3="1.71129"
                           zFract="0.19921537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.56662"
                           xFract="0.06596159"
                           y3="5.14293"
                           yFract="0.59870082"
                           z3="3.35357"
                           zFract="0.39039713"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39649"
                           xFract="0.62821835"
                           y3="5.41625"
                           yFract="0.63051866"
                           z3="8.27896"
                           zFract="0.96377359"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.58246"
                           xFract="0.88269236"
                           y3="5.59825"
                           yFract="0.65170571"
                           z3="5.68523"
                           zFract="0.66183126"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66382"
                           xFract="0.31010168"
                           y3="3.78963"
                           yFract="0.44115992"
                           z3="7.13298"
                           zFract="0.83036731"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.29439"
                           xFract="0.15068305"
                           y3="3.00123"
                           yFract="0.34938038"
                           z3="5.46937"
                           zFract="0.63670248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98112"
                           xFract="0.34703933"
                           y3="1.19325"
                           yFract="0.1389091"
                           z3="5.10351"
                           zFract="0.59411184"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31867"
                           xFract="0.15350954"
                           y3="1.04502"
                           yFract="0.12165329"
                           z3="8.31683"
                           zFract="0.96818213"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.64668485"
                           y3="8.16161"
                           yFract="0.9501126"
                           z3="6.13393"
                           zFract="0.71406551"/>
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                           x3="7.46195"
                           xFract="0.8686635"
                           y3="7.54843"
                           yFract="0.87873084"
                           z3="7.30274"
                           zFract="0.85012948"/>
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                           id="a28"
                           x3="3.8900"
                           xFract="0.45284423"
                           y3="3.0432"
                           yFract="0.35426621"
                           z3="3.3909"
                           zFract="0.3947428"/>
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                           id="a29"
                           x3="0.40423"
                           xFract="0.04705738"
                           y3="3.22613"
                           yFract="0.37556153"
                           z3="0.80849"
                           zFract="0.09411826"/>
                     <atom elementType="Cu"
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                           x3="2.89851"
                           xFract="0.3374225"
                           y3="1.21199"
                           yFract="0.14109066"
                           z3="1.23254"
                           zFract="0.14348294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33717"
                           xFract="0.62131276"
                           y3="1.18863"
                           yFract="0.13837127"
                           z3="7.58863"
                           zFract="0.88341062"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.11197"
                           xFract="0.94433389"
                           y3="1.58962"
                           yFract="0.18505148"
                           z3="4.84403"
                           zFract="0.56390515"/>
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                           x3="6.94328"
                           xFract="0.80828388"
                           y3="6.83687"
                           yFract="0.79589644"
                           z3="2.29581"
                           zFract="0.26726075"/>
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                           xFract="0.48848389"
                           y3="4.01158"
                           yFract="0.46699765"
                           z3="0.09839"
                           zFract="0.01145382"/>
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                           xFract="0.49385865"
                           y3="8.40735"
                           yFract="0.97871978"
                           z3="4.49916"
                           zFract="0.52375801"/>
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                           xFract="0.96904009"
                           y3="4.03142"
                           yFract="0.46930727"
                           z3="4.67142"
                           zFract="0.54381121"/>
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                           id="a37"
                           x3="3.97081"
                           xFract="0.46225152"
                           y3="8.34928"
                           yFract="0.97195971"
                           z3="0.39565"
                           zFract="0.04605857"/>
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                           xFract="0.75357238"
                           y3="2.02851"
                           yFract="0.23614372"
                           z3="2.15785"
                           zFract="0.2512005"/>
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                           id="a39"
                           x3="6.17091"
                           xFract="0.71837044"
                           y3="6.23234"
                           yFract="0.72552165"
                           z3="6.76277"
                           zFract="0.78727028"/>
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                           x3="2.18005"
                           xFract="0.25378485"
                           y3="6.25854"
                           yFract="0.72857166"
                           z3="6.44387"
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                           xFract="0.95024065"
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                           yFract="0.50297025"
                           z3="8.16553"
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                           xFract="0.19936322"
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                           yFract="0.70943462"
                           z3="2.14706"
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                           x3="0.82041"
                           xFract="0.0955059"
                           y3="0.36373"
                           yFract="0.04234268"
                           z3="4.3466"
                           zFract="0.50599813"/>
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                           xFract="0.23945914"
                           y3="1.92486"
                           yFract="0.22407757"
                           z3="6.83209"
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                           xFract="0.96167351"
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                           zFract="0.00609652"/>
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                           xFract="0.24821568"
                           y3="2.85836"
                           yFract="0.33274854"
                           z3="1.64962"
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                           xFract="0.71322268"
                           y3="1.83001"
                           yFract="0.21303585"
                           z3="5.82732"
                           zFract="0.6783723"/>
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                           x3="4.68671"
                           xFract="0.54559115"
                           y3="4.51414"
                           yFract="0.52550187"
                           z3="3.92099"
                           zFract="0.45645185"/>
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                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO3O1O4O4O4O0O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s14s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78589"
                           xFract="0.20789974"
                           y3="2.00962"
                           yFract="0.23394469"
                           z3="3.26356"
                           zFract="0.37991885"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.41567"
                           xFract="0.63045114"
                           y3="5.81864"
                           yFract="0.67736184"
                           z3="2.7251"
                           zFract="0.31723543"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45372"
                           xFract="0.86770543"
                           y3="5.66879"
                           yFract="0.65991744"
                           z3="0.78061"
                           zFract="0.09087268"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.51528"
                           xFract="0.87487177"
                           y3="3.40881"
                           yFract="0.39682775"
                           z3="2.94377"
                           zFract="0.34269133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87194"
                           xFract="0.68356662"
                           y3="2.99672"
                           yFract="0.34885536"
                           z3="0.30512"
                           zFract="0.03551975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.94869"
                           xFract="0.92532607"
                           y3="0.99313"
                           yFract="0.11561265"
                           z3="1.4939"
                           zFract="0.17390848"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.98057"
                           xFract="0.6962125"
                           y3="0.67337"
                           yFract="0.07838862"
                           z3="3.69509"
                           zFract="0.43015429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.33776"
                           xFract="0.62138145"
                           y3="7.37911"
                           yFract="0.8590199"
                           z3="1.32957"
                           zFract="0.15477843"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98235"
                           xFract="0.92924451"
                           y3="7.62281"
                           yFract="0.8873896"
                           z3="3.72165"
                           zFract="0.4332462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11235"
                           xFract="0.36231613"
                           y3="6.92493"
                           yFract="0.80614771"
                           z3="7.86161"
                           zFract="0.91518888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.92077"
                           xFract="0.10718904"
                           y3="6.82478"
                           yFract="0.79448901"
                           z3="4.9574"
                           zFract="0.57710283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73825"
                           xFract="0.31876625"
                           y3="5.25177"
                           yFract="0.61137114"
                           z3="4.6149"
                           zFract="0.53723158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8622"
                           xFract="0.10037077"
                           y3="5.33877"
                           yFract="0.62149902"
                           z3="7.09975"
                           zFract="0.82649893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.35956"
                           xFract="0.85674403"
                           y3="3.29002"
                           yFract="0.38299912"
                           z3="6.40871"
                           zFract="0.74605331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76061"
                           xFract="0.55419403"
                           y3="3.28234"
                           yFract="0.38210507"
                           z3="5.62108"
                           zFract="0.65436341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.97514"
                           xFract="0.34634318"
                           y3="7.18961"
                           yFract="0.83695975"
                           z3="3.24637"
                           zFract="0.37791772"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.8973"
                           xFract="0.10445685"
                           y3="7.23462"
                           yFract="0.84219947"
                           z3="0.97366"
                           zFract="0.1133461"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29376"
                           xFract="0.3834345"
                           y3="4.57672"
                           yFract="0.53278695"
                           z3="1.71484"
                           zFract="0.19962864"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.55867"
                           xFract="0.06503611"
                           y3="5.13472"
                           yFract="0.59774507"
                           z3="3.35267"
                           zFract="0.39029236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39398"
                           xFract="0.62792615"
                           y3="5.42067"
                           yFract="0.6310332"
                           z3="8.28325"
                           zFract="0.964273"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.57532"
                           xFract="0.88186117"
                           y3="5.60046"
                           yFract="0.65196298"
                           z3="5.68378"
                           zFract="0.66166246"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66008"
                           xFract="0.30966629"
                           y3="3.79575"
                           yFract="0.44187236"
                           z3="7.1295"
                           zFract="0.8299622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.29808"
                           xFract="0.15111261"
                           y3="3.0040"
                           yFract="0.34970285"
                           z3="5.46838"
                           zFract="0.63658723"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.97783"
                           xFract="0.34665633"
                           y3="1.19649"
                           yFract="0.13928627"
                           z3="5.10798"
                           zFract="0.59463221"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31807"
                           xFract="0.15343969"
                           y3="1.04647"
                           yFract="0.12182208"
                           z3="8.31692"
                           zFract="0.96819261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55951"
                           xFract="0.6471959"
                           y3="8.16074"
                           yFract="0.95001132"
                           z3="6.14344"
                           zFract="0.71517259"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46199"
                           xFract="0.86866816"
                           y3="7.55046"
                           yFract="0.87896716"
                           z3="7.30518"
                           zFract="0.85041353"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.89701"
                           xFract="0.45366028"
                           y3="3.03933"
                           yFract="0.3538157"
                           z3="3.39116"
                           zFract="0.39477307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.39916"
                           xFract="0.04646717"
                           y3="3.22439"
                           yFract="0.37535897"
                           z3="0.80607"
                           zFract="0.09383654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89756"
                           xFract="0.33731191"
                           y3="1.22086"
                           yFract="0.14212324"
                           z3="1.24268"
                           zFract="0.14466336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33735"
                           xFract="0.62133372"
                           y3="1.19286"
                           yFract="0.13886369"
                           z3="7.59056"
                           zFract="0.8836353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.11612"
                           xFract="0.944817"
                           y3="1.58268"
                           yFract="0.18424358"
                           z3="4.83038"
                           zFract="0.56231612"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.95595"
                           xFract="0.80975883"
                           y3="6.83835"
                           yFract="0.79606873"
                           z3="2.29992"
                           zFract="0.2677392"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.19914"
                           xFract="0.48883196"
                           y3="4.01709"
                           yFract="0.46763908"
                           z3="0.08768"
                           zFract="0.01020704"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.23488"
                           xFract="0.49299254"
                           y3="8.41294"
                           yFract="0.97937053"
                           z3="4.51739"
                           zFract="0.52588021"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.31293"
                           xFract="0.96772812"
                           y3="4.03081"
                           yFract="0.46923626"
                           z3="4.69314"
                           zFract="0.54633969"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.96659"
                           xFract="0.46176026"
                           y3="8.34842"
                           yFract="0.9718596"
                           z3="0.39494"
                           zFract="0.04597591"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.48673"
                           xFract="0.7551358"
                           y3="2.02571"
                           yFract="0.23581776"
                           z3="2.15599"
                           zFract="0.25098397"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17054"
                           xFract="0.71832736"
                           y3="6.22414"
                           yFract="0.72456707"
                           z3="6.76116"
                           zFract="0.78708286"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.17412"
                           xFract="0.25309452"
                           y3="6.25056"
                           yFract="0.72764268"
                           z3="6.44527"
                           zFract="0.75030934"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.15306"
                           xFract="0.94911727"
                           y3="4.31207"
                           yFract="0.50197841"
                           z3="8.16464"
                           zFract="0.95046533"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.69872"
                           xFract="0.19775207"
                           y3="6.09557"
                           yFract="0.70959993"
                           z3="2.14226"
                           zFract="0.24938563"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.82528"
                           xFract="0.09607282"
                           y3="0.36183"
                           yFract="0.0421215"
                           z3="4.33748"
                           zFract="0.50493645"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.05257"
                           xFract="0.2389446"
                           y3="1.91983"
                           yFract="0.22349202"
                           z3="6.83556"
                           zFract="0.79574394"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.26177"
                           xFract="0.96177247"
                           y3="8.43294"
                           yFract="0.98169878"
                           z3="0.04767"
                           zFract="0.00554938"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.12644"
                           xFract="0.24754398"
                           y3="2.86422"
                           yFract="0.33343072"
                           z3="1.64666"
                           zFract="0.19169164"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.1313"
                           xFract="0.71375934"
                           y3="1.82314"
                           yFract="0.2122361"
                           z3="5.81566"
                           zFract="0.67701493"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68708"
                           xFract="0.54563423"
                           y3="4.51163"
                           yFract="0.52520967"
                           z3="3.91964"
                           zFract="0.4562947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO3O1O4O4O4O0O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s16s26;s4s14s21;s8;s4s5s6s7;s20s21s26s27;s10s11s12s13;;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78972"
                           xFract="0.2083456"
                           y3="2.01725"
                           yFract="0.23483291"
                           z3="3.26322"
                           zFract="0.37987927"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.41765"
                           xFract="0.63068163"
                           y3="5.81296"
                           yFract="0.67670062"
                           z3="2.7292"
                           zFract="0.31771272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45332"
                           xFract="0.86765886"
                           y3="5.67357"
                           yFract="0.66047389"
                           z3="0.77941"
                           zFract="0.09073299"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.51866"
                           xFract="0.87526525"
                           y3="3.41371"
                           yFract="0.39739817"
                           z3="2.94519"
                           zFract="0.34285663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.87687"
                           xFract="0.68414053"
                           y3="2.9947"
                           yFract="0.34862021"
                           z3="0.2954"
                           zFract="0.03438822"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.95474"
                           xFract="0.92603037"
                           y3="0.98845"
                           yFract="0.11506784"
                           z3="1.49573"
                           zFract="0.17412152"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.98858"
                           xFract="0.69714496"
                           y3="0.66931"
                           yFract="0.07791598"
                           z3="3.69946"
                           zFract="0.43066301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.3412"
                           xFract="0.62178191"
                           y3="7.38584"
                           yFract="0.85980335"
                           z3="1.32795"
                           zFract="0.15458985"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.97896"
                           xFract="0.92884987"
                           y3="7.63534"
                           yFract="0.88884825"
                           z3="3.71863"
                           zFract="0.43289464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11206"
                           xFract="0.36228237"
                           y3="6.91972"
                           yFract="0.80554121"
                           z3="7.8682"
                           zFract="0.91595604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.92849"
                           xFract="0.10808775"
                           y3="6.82305"
                           yFract="0.79428762"
                           z3="4.9615"
                           zFract="0.57758012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.7376"
                           xFract="0.31869058"
                           y3="5.24366"
                           yFract="0.61042704"
                           z3="4.60586"
                           zFract="0.53617921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86128"
                           xFract="0.10026367"
                           y3="5.33744"
                           yFract="0.62134419"
                           z3="7.09707"
                           zFract="0.82618694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.35293"
                           xFract="0.85597222"
                           y3="3.29562"
                           yFract="0.38365103"
                           z3="6.40333"
                           zFract="0.74542701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75323"
                           xFract="0.55333491"
                           y3="3.28517"
                           yFract="0.38243452"
                           z3="5.62327"
                           zFract="0.65461835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.97331"
                           xFract="0.34613015"
                           y3="7.18574"
                           yFract="0.83650923"
                           z3="3.2445"
                           zFract="0.37770003"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.89401"
                           xFract="0.10407385"
                           y3="7.23066"
                           yFract="0.84173848"
                           z3="0.97162"
                           zFract="0.11310862"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29642"
                           xFract="0.38374416"
                           y3="4.5640"
                           yFract="0.53130619"
                           z3="1.71832"
                           zFract="0.20003375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.55073"
                           xFract="0.0641118"
                           y3="5.12644"
                           yFract="0.59678118"
                           z3="3.35169"
                           zFract="0.39017827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39128"
                           xFract="0.62761184"
                           y3="5.42511"
                           yFract="0.63155007"
                           z3="8.28745"
                           zFract="0.96476194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56796"
                           xFract="0.88100438"
                           y3="5.60268"
                           yFract="0.65222142"
                           z3="5.68218"
                           zFract="0.6614762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65655"
                           xFract="0.30925536"
                           y3="3.8019"
                           yFract="0.4425883"
                           z3="7.12616"
                           zFract="0.82957338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.30173"
                           xFract="0.15153751"
                           y3="3.0069"
                           yFract="0.35004044"
                           z3="5.46734"
                           zFract="0.63646617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.97465"
                           xFract="0.34628614"
                           y3="1.19965"
                           yFract="0.13965413"
                           z3="5.11266"
                           zFract="0.59517702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31717"
                           xFract="0.15333492"
                           y3="1.04782"
                           yFract="0.12197924"
                           z3="8.31682"
                           zFract="0.96818097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56384"
                           xFract="0.64769996"
                           y3="8.15962"
                           yFract="0.94988094"
                           z3="6.15271"
                           zFract="0.71625173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46199"
                           xFract="0.86866816"
                           y3="7.55237"
                           yFract="0.87918951"
                           z3="7.30766"
                           zFract="0.85070223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.90397"
                           xFract="0.45447051"
                           y3="3.03513"
                           yFract="0.35332676"
                           z3="3.39139"
                           zFract="0.39479985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.39416"
                           xFract="0.04588511"
                           y3="3.22262"
                           yFract="0.37515293"
                           z3="0.80367"
                           zFract="0.09355715"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89695"
                           xFract="0.3372409"
                           y3="1.22966"
                           yFract="0.14314767"
                           z3="1.25293"
                           zFract="0.14585659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33743"
                           xFract="0.62134303"
                           y3="1.19716"
                           yFract="0.13936427"
                           z3="7.59259"
                           zFract="0.88387162"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.12013"
                           xFract="0.94528381"
                           y3="1.57552"
                           yFract="0.18341006"
                           z3="4.8166"
                           zFract="0.56071196"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.96854"
                           xFract="0.81122446"
                           y3="6.83967"
                           yFract="0.79622239"
                           z3="2.30376"
                           zFract="0.26818623"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20217"
                           xFract="0.48918469"
                           y3="4.02257"
                           yFract="0.46827702"
                           z3="0.07658"
                           zFract="0.00891486"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.22739"
                           xFract="0.49212061"
                           y3="8.41857"
                           yFract="0.98002593"
                           z3="4.53546"
                           zFract="0.52798378"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.30153"
                           xFract="0.96640102"
                           y3="4.03044"
                           yFract="0.46919319"
                           z3="4.71451"
                           zFract="0.54882742"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9624"
                           xFract="0.46127249"
                           y3="8.34772"
                           yFract="0.97177811"
                           z3="0.39411"
                           zFract="0.04587929"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.50018"
                           xFract="0.75670155"
                           y3="2.02289"
                           yFract="0.23548948"
                           z3="2.15407"
                           zFract="0.25076046"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1701"
                           xFract="0.71827614"
                           y3="6.2167"
                           yFract="0.72370096"
                           z3="6.75924"
                           zFract="0.78685934"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.16914"
                           xFract="0.25251479"
                           y3="6.24289"
                           yFract="0.7267498"
                           z3="6.44568"
                           zFract="0.75035707"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.14314"
                           xFract="0.94796246"
                           y3="4.30373"
                           yFract="0.50100753"
                           z3="8.16313"
                           zFract="0.95028955"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.68542"
                           xFract="0.19620379"
                           y3="6.09673"
                           yFract="0.70973496"
                           z3="2.13771"
                           zFract="0.24885595"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.83025"
                           xFract="0.09665139"
                           y3="0.3594"
                           yFract="0.04183862"
                           z3="4.32803"
                           zFract="0.50383635"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.04853"
                           xFract="0.23847429"
                           y3="1.91493"
                           yFract="0.2229216"
                           z3="6.83859"
                           zFract="0.79609667"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.26391"
                           xFract="0.96202159"
                           y3="8.43897"
                           yFract="0.98240074"
                           z3="0.04323"
                           zFract="0.00503251"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.12043"
                           xFract="0.24684434"
                           y3="2.87036"
                           yFract="0.33414549"
                           z3="1.64359"
                           zFract="0.19133425"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.13612"
                           xFract="0.71432045"
                           y3="1.81628"
                           yFract="0.21143751"
                           z3="5.80417"
                           zFract="0.67567735"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68776"
                           xFract="0.54571339"
                           y3="4.51017"
                           yFract="0.52503971"
                           z3="3.91902"
                           zFract="0.45622252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O4O1O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79335"
                           xFract="0.20876818"
                           y3="2.02481"
                           yFract="0.23571299"
                           z3="3.26291"
                           zFract="0.37984318"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.41965"
                           xFract="0.63091446"
                           y3="5.80683"
                           yFract="0.67598701"
                           z3="2.73367"
                           zFract="0.31823308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45302"
                           xFract="0.86762394"
                           y3="5.67833"
                           yFract="0.66102802"
                           z3="0.77832"
                           zFract="0.0906061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.5220"
                           xFract="0.87565406"
                           y3="3.41855"
                           yFract="0.39796161"
                           z3="2.94667"
                           zFract="0.34302892"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88184"
                           xFract="0.6847191"
                           y3="2.99275"
                           yFract="0.34839321"
                           z3="0.28581"
                           zFract="0.03327183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96075"
                           xFract="0.92673"
                           y3="0.98377"
                           yFract="0.11452303"
                           z3="1.49759"
                           zFract="0.17433804"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.99649"
                           xFract="0.69806579"
                           y3="0.66527"
                           yFract="0.07744568"
                           z3="3.70383"
                           zFract="0.43117174"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.34463"
                           xFract="0.6221812"
                           y3="7.39306"
                           yFract="0.86064385"
                           z3="1.32605"
                           zFract="0.15436866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.97536"
                           xFract="0.92843079"
                           y3="7.64821"
                           yFract="0.89034647"
                           z3="3.71538"
                           zFract="0.4325163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11185"
                           xFract="0.36225792"
                           y3="6.91467"
                           yFract="0.80495332"
                           z3="7.87496"
                           zFract="0.91674298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.93657"
                           xFract="0.10902836"
                           y3="6.82143"
                           yFract="0.79409903"
                           z3="4.9659"
                           zFract="0.57809233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73711"
                           xFract="0.31863354"
                           y3="5.23533"
                           yFract="0.60945732"
                           z3="4.59686"
                           zFract="0.5351315"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.86005"
                           xFract="0.10012048"
                           y3="5.33591"
                           yFract="0.62116608"
                           z3="7.09472"
                           zFract="0.82591337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.34613"
                           xFract="0.85518062"
                           y3="3.3012"
                           yFract="0.38430061"
                           z3="6.39812"
                           zFract="0.7448205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74584"
                           xFract="0.55247462"
                           y3="3.2880"
                           yFract="0.38276397"
                           z3="5.62549"
                           zFract="0.65487679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.97154"
                           xFract="0.3459241"
                           y3="7.18196"
                           yFract="0.83606919"
                           z3="3.24261"
                           zFract="0.37748001"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.89062"
                           xFract="0.10367921"
                           y3="7.2268"
                           yFract="0.84128912"
                           z3="0.96947"
                           zFract="0.11285833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29903"
                           xFract="0.384048"
                           y3="4.55132"
                           yFract="0.52983008"
                           z3="1.72172"
                           zFract="0.20042956"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.54279"
                           xFract="0.06318749"
                           y3="5.11811"
                           yFract="0.59581146"
                           z3="3.35064"
                           zFract="0.39005604"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38841"
                           xFract="0.62727773"
                           y3="5.42957"
                           yFract="0.63206927"
                           z3="8.29157"
                           zFract="0.96524155"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.56041"
                           xFract="0.88012546"
                           y3="5.60492"
                           yFract="0.65248218"
                           z3="5.68042"
                           zFract="0.66127132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65326"
                           xFract="0.30887236"
                           y3="3.80806"
                           yFract="0.4433054"
                           z3="7.12297"
                           zFract="0.82920203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.30533"
                           xFract="0.1519566"
                           y3="3.00993"
                           yFract="0.35039317"
                           z3="5.46625"
                           zFract="0.63633928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.97158"
                           xFract="0.34592876"
                           y3="1.20272"
                           yFract="0.14001152"
                           z3="5.11754"
                           zFract="0.59574511"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31598"
                           xFract="0.15319639"
                           y3="1.04907"
                           yFract="0.12212476"
                           z3="8.31653"
                           zFract="0.96814721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56807"
                           xFract="0.64819239"
                           y3="8.15824"
                           yFract="0.94972029"
                           z3="6.16171"
                           zFract="0.71729944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46195"
                           xFract="0.8686635"
                           y3="7.55414"
                           yFract="0.87939556"
                           z3="7.31017"
                           zFract="0.85099443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.91089"
                           xFract="0.45527609"
                           y3="3.03059"
                           yFract="0.35279825"
                           z3="3.39157"
                           zFract="0.3948208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.38924"
                           xFract="0.04531236"
                           y3="3.22083"
                           yFract="0.37494455"
                           z3="0.8013"
                           zFract="0.09328126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89668"
                           xFract="0.33720947"
                           y3="1.23838"
                           yFract="0.14416279"
                           z3="1.26327"
                           zFract="0.14706029"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3374"
                           xFract="0.62133954"
                           y3="1.20152"
                           yFract="0.13987183"
                           z3="7.59471"
                           zFract="0.88411841"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1240"
                           xFract="0.94573433"
                           y3="1.56815"
                           yFract="0.1825521"
                           z3="4.80271"
                           zFract="0.55909499"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.9809"
                           xFract="0.81266332"
                           y3="6.84081"
                           yFract="0.7963551"
                           z3="2.30731"
                           zFract="0.26859949"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20521"
                           xFract="0.48953858"
                           y3="4.02795"
                           yFract="0.46890332"
                           z3="0.06512"
                           zFract="0.00758078"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.21987"
                           xFract="0.49124519"
                           y3="8.42422"
                           yFract="0.98068366"
                           z3="4.55332"
                           zFract="0.5300629"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.29004"
                           xFract="0.96506344"
                           y3="4.03032"
                           yFract="0.46917922"
                           z3="4.73542"
                           zFract="0.5512616"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95825"
                           xFract="0.46078938"
                           y3="8.34719"
                           yFract="0.97171641"
                           z3="0.3932"
                           zFract="0.04577336"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.51359"
                           xFract="0.75826264"
                           y3="2.02009"
                           yFract="0.23516352"
                           z3="2.15209"
                           zFract="0.25052996"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16959"
                           xFract="0.71821677"
                           y3="6.21006"
                           yFract="0.72292798"
                           z3="6.75702"
                           zFract="0.78660091"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.16525"
                           xFract="0.25206195"
                           y3="6.23561"
                           yFract="0.72590232"
                           z3="6.44511"
                           zFract="0.75029072"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.13299"
                           xFract="0.94678088"
                           y3="4.29562"
                           yFract="0.50006343"
                           z3="8.1610"
                           zFract="0.95004159"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.6727"
                           xFract="0.19472302"
                           y3="6.09757"
                           yFract="0.70983275"
                           z3="2.13348"
                           zFract="0.24836352"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.83532"
                           xFract="0.09724161"
                           y3="0.35643"
                           yFract="0.04149287"
                           z3="4.31829"
                           zFract="0.5027025"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.04491"
                           xFract="0.23805288"
                           y3="1.9102"
                           yFract="0.22237096"
                           z3="6.84114"
                           zFract="0.79639352"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.26736"
                           xFract="0.96242321"
                           y3="8.44534"
                           yFract="0.98314229"
                           z3="0.03904"
                           zFract="0.00454474"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.11418"
                           xFract="0.24611677"
                           y3="2.8768"
                           yFract="0.33489519"
                           z3="1.6404"
                           zFract="0.1909629"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.14112"
                           xFract="0.71490251"
                           y3="1.80947"
                           yFract="0.21064474"
                           z3="5.79288"
                           zFract="0.67436306"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68877"
                           xFract="0.54583096"
                           y3="4.50976"
                           yFract="0.52499198"
                           z3="3.91914"
                           zFract="0.45623649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a40" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O4O1O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s4s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s12s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79677"
                           xFract="0.20916631"
                           y3="2.0323"
                           yFract="0.23658492"
                           z3="3.26264"
                           zFract="0.37981175"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.42165"
                           xFract="0.63114728"
                           y3="5.80031"
                           yFract="0.675228"
                           z3="2.7385"
                           zFract="0.31879535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45282"
                           xFract="0.86760065"
                           y3="5.68306"
                           yFract="0.66157865"
                           z3="0.77733"
                           zFract="0.09049085"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.52531"
                           xFract="0.87603939"
                           y3="3.42332"
                           yFract="0.39851689"
                           z3="2.94821"
                           zFract="0.3432082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.88686"
                           xFract="0.68530349"
                           y3="2.99087"
                           yFract="0.34817435"
                           z3="0.27636"
                           zFract="0.03217173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96669"
                           xFract="0.92742149"
                           y3="0.9791"
                           yFract="0.11397938"
                           z3="1.49948"
                           zFract="0.17455806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0043"
                           xFract="0.69897497"
                           y3="0.66127"
                           yFract="0.07698003"
                           z3="3.7082"
                           zFract="0.43168046"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.34805"
                           xFract="0.62257933"
                           y3="7.40074"
                           yFract="0.8615379"
                           z3="1.32389"
                           zFract="0.15411721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9716"
                           xFract="0.92799308"
                           y3="7.6614"
                           yFract="0.89188195"
                           z3="3.71192"
                           zFract="0.43211351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1117"
                           xFract="0.36224046"
                           y3="6.90978"
                           yFract="0.80438407"
                           z3="7.88188"
                           zFract="0.91754856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.94497"
                           xFract="0.11000622"
                           y3="6.81991"
                           yFract="0.79392208"
                           z3="4.97059"
                           zFract="0.57863831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73678"
                           xFract="0.31859513"
                           y3="5.22679"
                           yFract="0.60846316"
                           z3="4.5879"
                           zFract="0.53408844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85849"
                           xFract="0.09993888"
                           y3="5.33414"
                           yFract="0.62096003"
                           z3="7.09273"
                           zFract="0.82568171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.33917"
                           xFract="0.85437039"
                           y3="3.30674"
                           yFract="0.38494554"
                           z3="6.39311"
                           zFract="0.74423727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73845"
                           xFract="0.55161433"
                           y3="3.29084"
                           yFract="0.38309458"
                           z3="5.62773"
                           zFract="0.65513755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96982"
                           xFract="0.34572387"
                           y3="7.17825"
                           yFract="0.8356373"
                           z3="3.24071"
                           zFract="0.37725883"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.88712"
                           xFract="0.10327177"
                           y3="7.22305"
                           yFract="0.84085258"
                           z3="0.96721"
                           zFract="0.11259524"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3016"
                           xFract="0.38434718"
                           y3="4.5387"
                           yFract="0.52836095"
                           z3="1.72502"
                           zFract="0.20081372"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.53489"
                           xFract="0.06226783"
                           y3="5.10975"
                           yFract="0.59483826"
                           z3="3.34954"
                           zFract="0.38992799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38538"
                           xFract="0.626925"
                           y3="5.43406"
                           yFract="0.63259196"
                           z3="8.29561"
                           zFract="0.96571186"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.55267"
                           xFract="0.87922443"
                           y3="5.60719"
                           yFract="0.65274644"
                           z3="5.67849"
                           zFract="0.66104664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65021"
                           xFract="0.3085173"
                           y3="3.81422"
                           yFract="0.4440225"
                           z3="7.11993"
                           zFract="0.82884813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.30888"
                           xFract="0.15236986"
                           y3="3.01307"
                           yFract="0.35075871"
                           z3="5.46511"
                           zFract="0.63620657"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96863"
                           xFract="0.34558534"
                           y3="1.20571"
                           yFract="0.14035959"
                           z3="5.12262"
                           zFract="0.59633648"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31452"
                           xFract="0.15302643"
                           y3="1.05022"
                           yFract="0.12225863"
                           z3="8.31606"
                           zFract="0.96809249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57221"
                           xFract="0.64867433"
                           y3="8.15663"
                           yFract="0.94953287"
                           z3="6.17043"
                           zFract="0.71831456"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46187"
                           xFract="0.86865419"
                           y3="7.55577"
                           yFract="0.87958531"
                           z3="7.31271"
                           zFract="0.85129011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.91777"
                           xFract="0.456077"
                           y3="3.02569"
                           yFract="0.35222783"
                           z3="3.3917"
                           zFract="0.39483593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.3844"
                           xFract="0.04474893"
                           y3="3.21902"
                           yFract="0.37473384"
                           z3="0.79896"
                           zFract="0.09300885"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89675"
                           xFract="0.33721762"
                           y3="1.24699"
                           yFract="0.1451651"
                           z3="1.27366"
                           zFract="0.14826982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33728"
                           xFract="0.62132557"
                           y3="1.20594"
                           yFract="0.14038637"
                           z3="7.59691"
                           zFract="0.88437452"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.12773"
                           xFract="0.94616855"
                           y3="1.5606"
                           yFract="0.18167319"
                           z3="4.78873"
                           zFract="0.55746755"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.99291"
                           xFract="0.81406143"
                           y3="6.84173"
                           yFract="0.7964622"
                           z3="2.31053"
                           zFract="0.26897434"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20822"
                           xFract="0.48988899"
                           y3="4.03318"
                           yFract="0.46951216"
                           z3="0.05336"
                           zFract="0.00621177"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.21238"
                           xFract="0.49037326"
                           y3="8.42985"
                           yFract="0.98133906"
                           z3="4.5709"
                           zFract="0.53210943"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.27853"
                           xFract="0.96372354"
                           y3="4.03046"
                           yFract="0.46919552"
                           z3="4.75574"
                           zFract="0.5536271"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95415"
                           xFract="0.46031209"
                           y3="8.34685"
                           yFract="0.97167683"
                           z3="0.39224"
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                           yFract="0.23484222"
                           z3="2.15009"
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                           y3="6.2288"
                           yFract="0.72510955"
                           z3="6.44358"
                           zFract="0.75011261"/>
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                           x3="8.12262"
                           xFract="0.94557368"
                           y3="4.2878"
                           yFract="0.49915308"
                           z3="8.15825"
                           zFract="0.94972145"/>
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                           y3="6.09804"
                           yFract="0.70988747"
                           z3="2.12963"
                           zFract="0.24791534"/>
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                           xFract="0.09784579"
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                           z3="4.30826"
                           zFract="0.50153488"/>
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                           x3="2.04171"
                           xFract="0.23768036"
                           y3="1.90571"
                           yFract="0.22184827"
                           z3="6.84318"
                           zFract="0.796631"/>
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                           z3="0.03512"
                           zFract="0.0040884"/>
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                           y3="2.88355"
                           yFract="0.33568097"
                           z3="1.63709"
                           zFract="0.19057757"/>
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                           x3="6.14628"
                           xFract="0.7155032"
                           y3="1.80271"
                           yFract="0.2098578"
                           z3="5.7818"
                           zFract="0.67307321"/>
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                           id="a48"
                           x3="4.69008"
                           xFract="0.54598346"
                           y3="4.5104"
                           yFract="0.52506648"
                           z3="3.92002"
                           zFract="0.45633893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s4s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79999"
                           xFract="0.20954115"
                           y3="2.0397"
                           yFract="0.23744637"
                           z3="3.26241"
                           zFract="0.37978497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.42369"
                           xFract="0.63138476"
                           y3="5.79342"
                           yFract="0.67442592"
                           z3="2.74363"
                           zFract="0.31939255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45272"
                           xFract="0.86758901"
                           y3="5.68776"
                           yFract="0.66212579"
                           z3="0.77645"
                           zFract="0.09038841"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.52857"
                           xFract="0.87641889"
                           y3="3.4280"
                           yFract="0.3990617"
                           z3="2.9498"
                           zFract="0.34339329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.89191"
                           xFract="0.68589138"
                           y3="2.98908"
                           yFract="0.34796597"
                           z3="0.26707"
                           zFract="0.03109026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.97256"
                           xFract="0.92810484"
                           y3="0.97445"
                           yFract="0.11343806"
                           z3="1.50138"
                           zFract="0.17477925"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.01199"
                           xFract="0.69987018"
                           y3="0.6573"
                           yFract="0.07651787"
                           z3="3.71255"
                           zFract="0.43218685"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.35145"
                           xFract="0.62297513"
                           y3="7.40885"
                           yFract="0.862482"
                           z3="1.32149"
                           zFract="0.15383782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9677"
                           xFract="0.92753907"
                           y3="7.67487"
                           yFract="0.89345003"
                           z3="3.70828"
                           zFract="0.43168977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11161"
                           xFract="0.36222998"
                           y3="6.90505"
                           yFract="0.80383344"
                           z3="7.88892"
                           zFract="0.9183681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.95365"
                           xFract="0.11101668"
                           y3="6.81851"
                           yFract="0.79375911"
                           z3="4.97553"
                           zFract="0.57921338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73661"
                           xFract="0.31857534"
                           y3="5.21803"
                           yFract="0.60744339"
                           z3="4.57898"
                           zFract="0.53305005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85657"
                           xFract="0.09971537"
                           y3="5.33214"
                           yFract="0.62072721"
                           z3="7.09111"
                           zFract="0.82549313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.33205"
                           xFract="0.85354153"
                           y3="3.31221"
                           yFract="0.38558231"
                           z3="6.3883"
                           zFract="0.74367733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73106"
                           xFract="0.55075404"
                           y3="3.29367"
                           yFract="0.38342403"
                           z3="5.63001"
                           zFract="0.65540297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96815"
                           xFract="0.34552946"
                           y3="7.17464"
                           yFract="0.83521705"
                           z3="3.23878"
                           zFract="0.37703415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.88351"
                           xFract="0.10285152"
                           y3="7.21942"
                           yFract="0.84043"
                           z3="0.96482"
                           zFract="0.11231701"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30413"
                           xFract="0.3846417"
                           y3="4.52615"
                           yFract="0.52689998"
                           z3="1.72823"
                           zFract="0.2011874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.52704"
                           xFract="0.06135399"
                           y3="5.10138"
                           yFract="0.59386388"
                           z3="3.3484"
                           zFract="0.38979528"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38219"
                           xFract="0.62655365"
                           y3="5.43858"
                           yFract="0.63311814"
                           z3="8.29954"
                           zFract="0.96616936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.54477"
                           xFract="0.87830477"
                           y3="5.60949"
                           yFract="0.65301419"
                           z3="5.67641"
                           zFract="0.66080451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64741"
                           xFract="0.30819135"
                           y3="3.82038"
                           yFract="0.4447396"
                           z3="7.11706"
                           zFract="0.82851403"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.31236"
                           xFract="0.15277498"
                           y3="3.01632"
                           yFract="0.35113705"
                           z3="5.46392"
                           zFract="0.63606803"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96578"
                           xFract="0.34525356"
                           y3="1.20862"
                           yFract="0.14069835"
                           z3="5.12789"
                           zFract="0.59694998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31279"
                           xFract="0.15282503"
                           y3="1.05126"
                           yFract="0.1223797"
                           z3="8.31542"
                           zFract="0.96801799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57623"
                           xFract="0.64914231"
                           y3="8.15477"
                           yFract="0.94931634"
                           z3="6.17886"
                           zFract="0.71929592"/>
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                           id="a27"
                           x3="7.46176"
                           xFract="0.86864138"
                           y3="7.55723"
                           yFract="0.87975527"
                           z3="7.31529"
                           zFract="0.85159046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.92461"
                           xFract="0.45687326"
                           y3="3.02046"
                           yFract="0.35161899"
                           z3="3.39181"
                           zFract="0.39484874"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.37965"
                           xFract="0.04419597"
                           y3="3.2172"
                           yFract="0.37452197"
                           z3="0.79667"
                           zFract="0.09274227"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89716"
                           xFract="0.33726535"
                           y3="1.25547"
                           yFract="0.14615227"
                           z3="1.28409"
                           zFract="0.149484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33704"
                           xFract="0.62129763"
                           y3="1.21039"
                           yFract="0.1409044"
                           z3="7.59917"
                           zFract="0.88463761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1313"
                           xFract="0.94658414"
                           y3="1.55289"
                           yFract="0.18077565"
                           z3="4.7747"
                           zFract="0.55583428"/>
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                           id="a33"
                           x3="7.00445"
                           xFract="0.81540483"
                           y3="6.8424"
                           yFract="0.7965402"
                           z3="2.3134"
                           zFract="0.26930844"/>
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                           id="a34"
                           x3="4.21114"
                           xFract="0.49022891"
                           y3="4.03821"
                           yFract="0.47009771"
                           z3="0.04134"
                           zFract="0.00481249"/>
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                           x3="4.20495"
                           xFract="0.48950832"
                           y3="8.43543"
                           yFract="0.98198864"
                           z3="4.58815"
                           zFract="0.53411755"/>
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                           id="a36"
                           x3="8.26707"
                           xFract="0.96238945"
                           y3="4.03085"
                           yFract="0.46924092"
                           z3="4.77535"
                           zFract="0.55590995"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95011"
                           xFract="0.45984178"
                           y3="8.34672"
                           yFract="0.9716617"
                           z3="0.39125"
                           zFract="0.04554635"/>
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                           x3="6.54006"
                           xFract="0.76134407"
                           y3="2.01463"
                           yFract="0.23452791"
                           z3="2.14807"
                           zFract="0.25006198"/>
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                           x3="6.16821"
                           xFract="0.71805612"
                           y3="6.19951"
                           yFract="0.72169983"
                           z3="6.75187"
                           zFract="0.78600138"/>
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                           x3="2.16119"
                           xFract="0.25158931"
                           y3="6.22251"
                           yFract="0.72437732"
                           z3="6.44113"
                           zFract="0.7498274"/>
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                           xFract="0.94434204"
                           y3="4.28031"
                           yFract="0.49828116"
                           z3="8.15488"
                           zFract="0.94932914"/>
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                           xFract="0.19199082"
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                           yFract="0.70989445"
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                           x3="0.84582"
                           xFract="0.09846394"
                           y3="0.3488"
                           yFract="0.04060464"
                           z3="4.29797"
                           zFract="0.500337"/>
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                           x3="2.03896"
                           xFract="0.23736022"
                           y3="1.90151"
                           yFract="0.22135934"
                           z3="6.84469"
                           zFract="0.79680678"/>
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                           x3="8.27822"
                           xFract="0.96368745"
                           y3="8.45894"
                           yFract="0.9847255"
                           z3="0.03146"
                           zFract="0.00366233"/>
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                           x3="2.10096"
                           xFract="0.24457779"
                           y3="2.8906"
                           yFract="0.33650168"
                           z3="1.63364"
                           zFract="0.19017595"/>
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                           x3="6.15159"
                           xFract="0.71612135"
                           y3="1.79603"
                           yFract="0.20908016"
                           z3="5.77094"
                           zFract="0.67180897"/>
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                           x3="4.69169"
                           xFract="0.54617089"
                           y3="4.51207"
                           yFract="0.52526089"
                           z3="3.92166"
                           zFract="0.45652985"/>
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                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O3/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s4s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80299"
                           xFract="0.20989039"
                           y3="2.04702"
                           yFract="0.23829851"
                           z3="3.26224"
                           zFract="0.37976518"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.42576"
                           xFract="0.63162574"
                           y3="5.78621"
                           yFract="0.67358659"
                           z3="2.74905"
                           zFract="0.32002351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45273"
                           xFract="0.86759018"
                           y3="5.6924"
                           yFract="0.66266594"
                           z3="0.77566"
                           zFract="0.09029644"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.53176"
                           xFract="0.87679025"
                           y3="3.43258"
                           yFract="0.39959487"
                           z3="2.95144"
                           zFract="0.34358421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.89699"
                           xFract="0.68648275"
                           y3="2.9874"
                           yFract="0.3477704"
                           z3="0.25795"
                           zFract="0.03002858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.97836"
                           xFract="0.92878003"
                           y3="0.96982"
                           yFract="0.11289907"
                           z3="1.50331"
                           zFract="0.17500392"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.01953"
                           xFract="0.70074793"
                           y3="0.65338"
                           yFract="0.07606153"
                           z3="3.7169"
                           zFract="0.43269325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.35486"
                           xFract="0.6233721"
                           y3="7.41735"
                           yFract="0.86347151"
                           z3="1.31887"
                           zFract="0.15353282"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9637"
                           xFract="0.92707342"
                           y3="7.6886"
                           yFract="0.89504837"
                           z3="3.70447"
                           zFract="0.43124624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11158"
                           xFract="0.36222649"
                           y3="6.90048"
                           yFract="0.80330143"
                           z3="7.89608"
                           zFract="0.91920161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.96257"
                           xFract="0.11205508"
                           y3="6.81724"
                           yFract="0.79361126"
                           z3="4.98069"
                           zFract="0.57981407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73659"
                           xFract="0.31857301"
                           y3="5.20908"
                           yFract="0.6064015"
                           z3="4.57012"
                           zFract="0.53201863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.85428"
                           xFract="0.09944878"
                           y3="5.3299"
                           yFract="0.62046644"
                           z3="7.08987"
                           zFract="0.82534877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.32477"
                           xFract="0.85269405"
                           y3="3.3176"
                           yFract="0.38620977"
                           z3="6.3837"
                           zFract="0.74314183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7237"
                           xFract="0.54989725"
                           y3="3.29648"
                           yFract="0.38375114"
                           z3="5.63232"
                           zFract="0.65567188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96653"
                           xFract="0.34534087"
                           y3="7.17111"
                           yFract="0.83480612"
                           z3="3.23685"
                           zFract="0.37680947"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.87979"
                           xFract="0.10241846"
                           y3="7.21594"
                           yFract="0.84002489"
                           z3="0.9623"
                           zFract="0.11202365"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30662"
                           xFract="0.38493157"
                           y3="4.5137"
                           yFract="0.52545064"
                           z3="1.73133"
                           zFract="0.20154828"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.51924"
                           xFract="0.06044597"
                           y3="5.09304"
                           yFract="0.592893"
                           z3="3.34723"
                           zFract="0.38965907"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37887"
                           xFract="0.62616716"
                           y3="5.44313"
                           yFract="0.63364782"
                           z3="8.30338"
                           zFract="0.96661638"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.53673"
                           xFract="0.87736882"
                           y3="5.61182"
                           yFract="0.65328543"
                           z3="5.67417"
                           zFract="0.66054374"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64486"
                           xFract="0.3078945"
                           y3="3.82651"
                           yFract="0.44545321"
                           z3="7.11435"
                           zFract="0.82819855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.31576"
                           xFract="0.15317078"
                           y3="3.01966"
                           yFract="0.35152586"
                           z3="5.46267"
                           zFract="0.63592252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96306"
                           xFract="0.34493692"
                           y3="1.21143"
                           yFract="0.14102547"
                           z3="5.13335"
                           zFract="0.59758559"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31079"
                           xFract="0.15259221"
                           y3="1.05219"
                           yFract="0.12248796"
                           z3="8.31463"
                           zFract="0.96792602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58012"
                           xFract="0.64959516"
                           y3="8.15268"
                           yFract="0.94907304"
                           z3="6.18697"
                           zFract="0.72024002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46161"
                           xFract="0.86862392"
                           y3="7.55852"
                           yFract="0.87990545"
                           z3="7.31789"
                           zFract="0.85189313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93141"
                           xFract="0.45766487"
                           y3="3.0149"
                           yFract="0.35097174"
                           z3="3.39188"
                           zFract="0.39485689"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.37499"
                           xFract="0.04365349"
                           y3="3.21537"
                           yFract="0.37430894"
                           z3="0.7944"
                           zFract="0.09247801"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89791"
                           xFract="0.33735265"
                           y3="1.2638"
                           yFract="0.14712199"
                           z3="1.29453"
                           zFract="0.15069934"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3367"
                           xFract="0.62125805"
                           y3="1.21487"
                           yFract="0.14142593"
                           z3="7.60148"
                           zFract="0.88490652"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.13472"
                           xFract="0.94698227"
                           y3="1.54503"
                           yFract="0.17986065"
                           z3="4.76063"
                           zFract="0.55419636"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.0154"
                           xFract="0.81667954"
                           y3="6.84279"
                           yFract="0.7965856"
                           z3="2.31588"
                           zFract="0.26959715"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21395"
                           xFract="0.49055603"
                           y3="4.04297"
                           yFract="0.47065184"
                           z3="0.02912"
                           zFract="0.00338993"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.19761"
                           xFract="0.48865385"
                           y3="8.44092"
                           yFract="0.98262775"
                           z3="4.60502"
                           zFract="0.53608143"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.25571"
                           xFract="0.96106701"
                           y3="4.03149"
                           yFract="0.46931542"
                           z3="4.79413"
                           zFract="0.55809617"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.94614"
                           xFract="0.45937962"
                           y3="8.34681"
                           yFract="0.97167218"
                           z3="0.39027"
                           zFract="0.04543227"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.55302"
                           xFract="0.76285278"
                           y3="2.01203"
                           yFract="0.23422524"
                           z3="2.14604"
                           zFract="0.24982566"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16728"
                           xFract="0.71794786"
                           y3="6.19571"
                           yFract="0.72125746"
                           z3="6.74903"
                           zFract="0.78567077"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.16119"
                           xFract="0.25158931"
                           y3="6.21676"
                           yFract="0.72370795"
                           z3="6.4378"
                           zFract="0.74943974"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.10129"
                           xFract="0.9430906"
                           y3="4.27319"
                           yFract="0.4974523"
                           z3="8.15092"
                           zFract="0.94886815"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.63857"
                           xFract="0.19074986"
                           y3="6.0977"
                           yFract="0.70984788"
                           z3="2.12334"
                           zFract="0.2471831"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.85125"
                           xFract="0.09909605"
                           y3="0.34413"
                           yFract="0.040061"
                           z3="4.28743"
                           zFract="0.49911001"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03666"
                           xFract="0.23709248"
                           y3="1.89765"
                           yFract="0.22090999"
                           z3="6.84564"
                           zFract="0.79691737"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.28561"
                           xFract="0.96454774"
                           y3="8.4661"
                           yFract="0.98555901"
                           z3="0.02804"
                           zFract="0.0032642"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.09398"
                           xFract="0.24376524"
                           y3="2.89795"
                           yFract="0.33735731"
                           z3="1.63005"
                           zFract="0.18975803"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.15703"
                           xFract="0.71675463"
                           y3="1.78946"
                           yFract="0.20831533"
                           z3="5.76033"
                           zFract="0.67057383"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69355"
                           xFract="0.54638741"
                           y3="4.51469"
                           yFract="0.52556589"
                           z3="3.92407"
                           zFract="0.4568104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s4s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80577"
                           xFract="0.21021402"
                           y3="2.05425"
                           yFract="0.23914017"
                           z3="3.26213"
                           zFract="0.37975238"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.42788"
                           xFract="0.63187253"
                           y3="5.77873"
                           yFract="0.67271582"
                           z3="2.75471"
                           zFract="0.3206824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45284"
                           xFract="0.86760298"
                           y3="5.69698"
                           yFract="0.66319911"
                           z3="0.77497"
                           zFract="0.09021612"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.53487"
                           xFract="0.87715229"
                           y3="3.43705"
                           yFract="0.40011524"
                           z3="2.95313"
                           zFract="0.34378095"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.90209"
                           xFract="0.68707646"
                           y3="2.98584"
                           yFract="0.3475888"
                           z3="0.24903"
                           zFract="0.02899018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.98409"
                           xFract="0.92944707"
                           y3="0.96521"
                           yFract="0.11236241"
                           z3="1.50526"
                           zFract="0.17523093"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.02692"
                           xFract="0.70160822"
                           y3="0.64952"
                           yFract="0.07561218"
                           z3="3.72124"
                           zFract="0.43319848"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.35826"
                           xFract="0.6237679"
                           y3="7.42622"
                           yFract="0.86450409"
                           z3="1.31608"
                           zFract="0.15320803"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95963"
                           xFract="0.92659962"
                           y3="7.70254"
                           yFract="0.89667116"
                           z3="3.70053"
                           zFract="0.43078757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11159"
                           xFract="0.36222766"
                           y3="6.89607"
                           yFract="0.80278805"
                           z3="7.90334"
                           zFract="0.92004677"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.97171"
                           xFract="0.11311909"
                           y3="6.8161"
                           yFract="0.79347855"
                           z3="4.98603"
                           zFract="0.58043571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73673"
                           xFract="0.3185893"
                           y3="5.19995"
                           yFract="0.60533865"
                           z3="4.56133"
                           zFract="0.53099537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8516"
                           xFract="0.0991368"
                           y3="5.32744"
                           yFract="0.62018007"
                           z3="7.0890"
                           zFract="0.8252475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.31734"
                           xFract="0.8518291"
                           y3="3.32287"
                           yFract="0.38682327"
                           z3="6.37933"
                           zFract="0.74263311"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71637"
                           xFract="0.54904395"
                           y3="3.29927"
                           yFract="0.38407594"
                           z3="5.63466"
                           zFract="0.65594429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96495"
                           xFract="0.34515694"
                           y3="7.16768"
                           yFract="0.83440682"
                           z3="3.2349"
                           zFract="0.37658247"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.87596"
                           xFract="0.1019726"
                           y3="7.21262"
                           yFract="0.8396384"
                           z3="0.95965"
                           zFract="0.11171516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30906"
                           xFract="0.38521561"
                           y3="4.50136"
                           yFract="0.52401412"
                           z3="1.7343"
                           zFract="0.20189402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.51154"
                           xFract="0.0595496"
                           y3="5.08474"
                           yFract="0.59192678"
                           z3="3.34603"
                           zFract="0.38951938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37542"
                           xFract="0.62576554"
                           y3="5.44772"
                           yFract="0.63418215"
                           z3="8.30711"
                           zFract="0.9670506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.52857"
                           xFract="0.87641889"
                           y3="5.61419"
                           yFract="0.65356133"
                           z3="5.67176"
                           zFract="0.66026319"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64257"
                           xFract="0.30762791"
                           y3="3.8326"
                           yFract="0.44616216"
                           z3="7.11182"
                           zFract="0.82790403"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.31907"
                           xFract="0.1535561"
                           y3="3.0231"
                           yFract="0.35192632"
                           z3="5.46137"
                           zFract="0.63577118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96045"
                           xFract="0.34463309"
                           y3="1.21416"
                           yFract="0.14134328"
                           z3="5.13899"
                           zFract="0.59824215"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30856"
                           xFract="0.15233261"
                           y3="1.05301"
                           yFract="0.12258342"
                           z3="8.31369"
                           zFract="0.9678166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58388"
                           xFract="0.65003287"
                           y3="8.15036"
                           yFract="0.94880296"
                           z3="6.19475"
                           zFract="0.72114571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46143"
                           xFract="0.86860297"
                           y3="7.55964"
                           yFract="0.88003583"
                           z3="7.32053"
                           zFract="0.85220046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.93817"
                           xFract="0.45845182"
                           y3="3.00901"
                           yFract="0.35028607"
                           z3="3.39193"
                           zFract="0.39486271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.37042"
                           xFract="0.04312148"
                           y3="3.21354"
                           yFract="0.3740959"
                           z3="0.79218"
                           zFract="0.09221957"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.89898"
                           xFract="0.33747722"
                           y3="1.27197"
                           yFract="0.14807308"
                           z3="1.30493"
                           zFract="0.15191003"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33624"
                           xFract="0.6212045"
                           y3="1.21936"
                           yFract="0.14194862"
                           z3="7.60383"
                           zFract="0.88518009"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.13799"
                           xFract="0.94736294"
                           y3="1.53706"
                           yFract="0.17893284"
                           z3="4.74657"
                           zFract="0.5525596"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.02567"
                           xFract="0.8178751"
                           y3="6.84289"
                           yFract="0.79659724"
                           z3="2.31796"
                           zFract="0.26983928"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21659"
                           xFract="0.49086336"
                           y3="4.04742"
                           yFract="0.47116987"
                           z3="0.01673"
                           zFract="0.00194758"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.19041"
                           xFract="0.48781568"
                           y3="8.44628"
                           yFract="0.98325172"
                           z3="4.62146"
                           zFract="0.53799525"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.24454"
                           xFract="0.95976668"
                           y3="4.03238"
                           yFract="0.46941903"
                           z3="4.81194"
                           zFract="0.56016948"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.94225"
                           xFract="0.45892678"
                           y3="8.34713"
                           yFract="0.97170943"
                           z3="0.38932"
                           zFract="0.04532168"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.56573"
                           xFract="0.76433238"
                           y3="2.00954"
                           yFract="0.23393537"
                           z3="2.14404"
                           zFract="0.24959284"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16616"
                           xFract="0.71781748"
                           y3="6.19297"
                           yFract="0.72093849"
                           z3="6.74608"
                           zFract="0.78532736"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.1626"
                           xFract="0.25175345"
                           y3="6.21158"
                           yFract="0.72310493"
                           z3="6.43366"
                           zFract="0.74895779"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.09039"
                           xFract="0.94182171"
                           y3="4.26648"
                           yFract="0.49667117"
                           z3="8.1464"
                           zFract="0.94834197"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.62868"
                           xFract="0.18959855"
                           y3="6.09682"
                           yFract="0.70974544"
                           z3="2.1210"
                           zFract="0.2469107"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.8568"
                           xFract="0.09974214"
                           y3="0.3389"
                           yFract="0.03945216"
                           z3="4.27668"
                           zFract="0.49785858"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03482"
                           xFract="0.23687828"
                           y3="1.89416"
                           yFract="0.22050371"
                           z3="6.84604"
                           zFract="0.79696394"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.29428"
                           xFract="0.96555703"
                           y3="8.47345"
                           yFract="0.98641464"
                           z3="0.02484"
                           zFract="0.00289168"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.08678"
                           xFract="0.24292707"
                           y3="2.90559"
                           yFract="0.3382467"
                           z3="1.62632"
                           zFract="0.18932381"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.16259"
                           xFract="0.71740189"
                           y3="1.78299"
                           yFract="0.20756214"
                           z3="5.74997"
                           zFract="0.6693678"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69564"
                           xFract="0.54663072"
                           y3="4.51821"
                           yFract="0.52597566"
                           z3="3.92724"
                           zFract="0.45717943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a28" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18s24;;s1;;s4s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80832"
                           xFract="0.21051087"
                           y3="2.06139"
                           yFract="0.23997136"
                           z3="3.26209"
                           zFract="0.37974772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.43006"
                           xFract="0.63212631"
                           y3="5.77102"
                           yFract="0.67181828"
                           z3="2.76059"
                           zFract="0.3213669"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45304"
                           xFract="0.86762627"
                           y3="5.70148"
                           yFract="0.66372296"
                           z3="0.77437"
                           zFract="0.09014627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.53788"
                           xFract="0.87750269"
                           y3="3.44139"
                           yFract="0.40062047"
                           z3="2.95487"
                           zFract="0.34398351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.90722"
                           xFract="0.68767365"
                           y3="2.98442"
                           yFract="0.34742349"
                           z3="0.24032"
                           zFract="0.02797623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.98974"
                           xFract="0.9301048"
                           y3="0.96063"
                           yFract="0.11182924"
                           z3="1.50724"
                           zFract="0.17546142"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.03413"
                           xFract="0.70244755"
                           y3="0.64573"
                           yFract="0.07517098"
                           z3="3.72557"
                           zFract="0.43370254"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.36165"
                           xFract="0.62416254"
                           y3="7.43541"
                           yFract="0.86557392"
                           z3="1.31312"
                           zFract="0.15286345"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95554"
                           xFract="0.9261235"
                           y3="7.71667"
                           yFract="0.89831607"
                           z3="3.69646"
                           zFract="0.43031378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11164"
                           xFract="0.36223348"
                           y3="6.89183"
                           yFract="0.80229446"
                           z3="7.91066"
                           zFract="0.92089891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.98101"
                           xFract="0.11420173"
                           y3="6.8151"
                           yFract="0.79336214"
                           z3="4.99153"
                           zFract="0.58107598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73701"
                           xFract="0.3186219"
                           y3="5.19064"
                           yFract="0.60425485"
                           z3="4.55262"
                           zFract="0.52998142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84855"
                           xFract="0.09878174"
                           y3="5.32476"
                           yFract="0.61986809"
                           z3="7.08851"
                           zFract="0.82519045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.30974"
                           xFract="0.85094437"
                           y3="3.3280"
                           yFract="0.38742046"
                           z3="6.3752"
                           zFract="0.74215233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70909"
                           xFract="0.54819646"
                           y3="3.30202"
                           yFract="0.38439607"
                           z3="5.63703"
                           zFract="0.65622019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96342"
                           xFract="0.34497883"
                           y3="7.16435"
                           yFract="0.83401917"
                           z3="3.23294"
                           zFract="0.3763543"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.87204"
                           xFract="0.10151627"
                           y3="7.20947"
                           yFract="0.8392717"
                           z3="0.95686"
                           zFract="0.11139037"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31147"
                           xFract="0.38549617"
                           y3="4.48916"
                           yFract="0.52259388"
                           z3="1.73715"
                           zFract="0.2022258"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.50393"
                           xFract="0.0586637"
                           y3="5.07652"
                           yFract="0.59096987"
                           z3="3.34483"
                           zFract="0.38937968"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37187"
                           xFract="0.62535227"
                           y3="5.45236"
                           yFract="0.63472231"
                           z3="8.31072"
                           zFract="0.96747085"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.52032"
                           xFract="0.87545849"
                           y3="5.61659"
                           yFract="0.65384072"
                           z3="5.6692"
                           zFract="0.65996517"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64055"
                           xFract="0.30739276"
                           y3="3.83865"
                           yFract="0.44686646"
                           z3="7.10946"
                           zFract="0.82762929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.32228"
                           xFract="0.15392979"
                           y3="3.02661"
                           yFract="0.35233493"
                           z3="5.46002"
                           zFract="0.63561403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.95797"
                           xFract="0.34434438"
                           y3="1.21679"
                           yFract="0.14164944"
                           z3="5.1448"
                           zFract="0.59891851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30609"
                           xFract="0.15204507"
                           y3="1.05372"
                           yFract="0.12266607"
                           z3="8.3126"
                           zFract="0.96768971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58749"
                           xFract="0.65045311"
                           y3="8.14783"
                           yFract="0.94850844"
                           z3="6.20218"
                           zFract="0.72201065"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46124"
                           xFract="0.86858085"
                           y3="7.56058"
                           yFract="0.88014526"
                           z3="7.32321"
                           zFract="0.85251244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.94489"
                           xFract="0.45923411"
                           y3="3.00281"
                           yFract="0.34956432"
                           z3="3.39196"
                           zFract="0.3948662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36595"
                           xFract="0.04260112"
                           y3="3.21171"
                           yFract="0.37388287"
                           z3="0.78999"
                           zFract="0.09196463"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90038"
                           xFract="0.33764019"
                           y3="1.27995"
                           yFract="0.14900205"
                           z3="1.31529"
                           zFract="0.15311606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33567"
                           xFract="0.62113814"
                           y3="1.22384"
                           yFract="0.14247015"
                           z3="7.6062"
                           zFract="0.88545599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1411"
                           xFract="0.94772498"
                           y3="1.5290"
                           yFract="0.17799456"
                           z3="4.73253"
                           zFract="0.55092517"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.03516"
                           xFract="0.81897985"
                           y3="6.84267"
                           yFract="0.79657163"
                           z3="2.31962"
                           zFract="0.27003253"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21904"
                           xFract="0.49114857"
                           y3="4.0515"
                           yFract="0.47164483"
                           z3="0.00424"
                           zFract="0.00049359"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.18339"
                           xFract="0.48699847"
                           y3="8.45148"
                           yFract="0.98385706"
                           z3="4.63741"
                           zFract="0.53985202"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.23364"
                           xFract="0.95849778"
                           y3="4.03352"
                           yFract="0.46955174"
                           z3="4.82867"
                           zFract="0.56211706"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.93847"
                           xFract="0.45848674"
                           y3="8.34769"
                           yFract="0.97177462"
                           z3="0.38844"
                           zFract="0.04521923"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.57812"
                           xFract="0.76577473"
                           y3="2.00721"
                           yFract="0.23366413"
                           z3="2.14207"
                           zFract="0.24936351"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16481"
                           xFract="0.71766032"
                           y3="6.19132"
                           yFract="0.72074641"
                           z3="6.74307"
                           zFract="0.78497695"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.16544"
                           xFract="0.25208407"
                           y3="6.20695"
                           yFract="0.72256594"
                           z3="6.4288"
                           zFract="0.74839203"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.07936"
                           xFract="0.94053768"
                           y3="4.2602"
                           yFract="0.4959401"
                           z3="8.14134"
                           zFract="0.94775292"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.61958"
                           xFract="0.18853919"
                           y3="6.09543"
                           yFract="0.70958363"
                           z3="2.11924"
                           zFract="0.24670581"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.86248"
                           xFract="0.10040337"
                           y3="0.3331"
                           yFract="0.03877697"
                           z3="4.26574"
                           zFract="0.49658503"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03344"
                           xFract="0.23671763"
                           y3="1.89109"
                           yFract="0.22014632"
                           z3="6.84585"
                           zFract="0.79694182"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.30419"
                           xFract="0.96671068"
                           y3="8.48093"
                           yFract="0.98728541"
                           z3="0.02183"
                           zFract="0.00254128"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.07935"
                           xFract="0.24206212"
                           y3="2.91349"
                           yFract="0.33916636"
                           z3="1.62244"
                           zFract="0.18887213"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.16824"
                           xFract="0.71805962"
                           y3="1.77666"
                           yFract="0.20682525"
                           z3="5.73989"
                           zFract="0.66819436"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.6979"
                           xFract="0.54689381"
                           y3="4.52252"
                           yFract="0.5264774"
                           z3="3.93116"
                           zFract="0.45763577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s5s18;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81065"
                           xFract="0.21078211"
                           y3="2.06842"
                           yFract="0.24078973"
                           z3="3.26212"
                           zFract="0.37975121"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.43229"
                           xFract="0.63238591"
                           y3="5.76312"
                           yFract="0.67089862"
                           z3="2.76663"
                           zFract="0.32207004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45335"
                           xFract="0.86766235"
                           y3="5.70589"
                           yFract="0.66423634"
                           z3="0.77385"
                           zFract="0.09008573"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54079"
                           xFract="0.87784145"
                           y3="3.44558"
                           yFract="0.40110823"
                           z3="2.95663"
                           zFract="0.34418839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.91236"
                           xFract="0.68827201"
                           y3="2.98315"
                           yFract="0.34727565"
                           z3="0.23183"
                           zFract="0.02698789"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.9953"
                           xFract="0.93075205"
                           y3="0.95608"
                           yFract="0.11129957"
                           z3="1.50924"
                           zFract="0.17569425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.04114"
                           xFract="0.7032636"
                           y3="0.64201"
                           yFract="0.07473792"
                           z3="3.72987"
                           zFract="0.43420311"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.36504"
                           xFract="0.62455718"
                           y3="7.44489"
                           yFract="0.8666775"
                           z3="1.31003"
                           zFract="0.15250373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95144"
                           xFract="0.92564621"
                           y3="7.73094"
                           yFract="0.89997727"
                           z3="3.69229"
                           zFract="0.42982834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11172"
                           xFract="0.36224279"
                           y3="6.88775"
                           yFract="0.8018195"
                           z3="7.91805"
                           zFract="0.9217592"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.99045"
                           xFract="0.11530066"
                           y3="6.81426"
                           yFract="0.79326435"
                           z3="4.99716"
                           zFract="0.58173138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73744"
                           xFract="0.31867196"
                           y3="5.18118"
                           yFract="0.60315359"
                           z3="4.5440"
                           zFract="0.52897794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84513"
                           xFract="0.09838361"
                           y3="5.32187"
                           yFract="0.61953165"
                           z3="7.0884"
                           zFract="0.82517765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.30199"
                           xFract="0.85004217"
                           y3="3.33298"
                           yFract="0.3880002"
                           z3="6.37133"
                           zFract="0.74170181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70187"
                           xFract="0.54735597"
                           y3="3.30473"
                           yFract="0.38471155"
                           z3="5.63944"
                           zFract="0.65650074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96193"
                           xFract="0.34480538"
                           y3="7.16112"
                           yFract="0.83364316"
                           z3="3.23098"
                           zFract="0.37612613"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.86803"
                           xFract="0.10104945"
                           y3="7.2065"
                           yFract="0.83892595"
                           z3="0.95393"
                           zFract="0.11104928"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31384"
                           xFract="0.38577206"
                           y3="4.4771"
                           yFract="0.52118995"
                           z3="1.73985"
                           zFract="0.20254011"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.49645"
                           xFract="0.05779294"
                           y3="5.06839"
                           yFract="0.59002344"
                           z3="3.34363"
                           zFract="0.38923999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36821"
                           xFract="0.6249262"
                           y3="5.45704"
                           yFract="0.63526712"
                           z3="8.31423"
                           zFract="0.96787946"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.5120"
                           xFract="0.87448994"
                           y3="5.61904"
                           yFract="0.65412593"
                           z3="5.66647"
                           zFract="0.65964737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63881"
                           xFract="0.3071902"
                           y3="3.84464"
                           yFract="0.44756377"
                           z3="7.10729"
                           zFract="0.82737668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.32539"
                           xFract="0.15429183"
                           y3="3.03019"
                           yFract="0.35275169"
                           z3="5.45861"
                           zFract="0.63544988"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.9556"
                           xFract="0.34406849"
                           y3="1.21933"
                           yFract="0.14194513"
                           z3="5.15078"
                           zFract="0.59961466"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30341"
                           xFract="0.15173308"
                           y3="1.05432"
                           yFract="0.12273592"
                           z3="8.31139"
                           zFract="0.96754885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59094"
                           xFract="0.65085474"
                           y3="8.14509"
                           yFract="0.94818947"
                           z3="6.20926"
                           zFract="0.72283485"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46103"
                           xFract="0.8685564"
                           y3="7.56135"
                           yFract="0.88023489"
                           z3="7.32593"
                           zFract="0.85282909"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95159"
                           xFract="0.46001407"
                           y3="2.99633"
                           yFract="0.34880996"
                           z3="3.39198"
                           zFract="0.39486853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36157"
                           xFract="0.04209123"
                           y3="3.2099"
                           yFract="0.37367216"
                           z3="0.78783"
                           zFract="0.09171318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90209"
                           xFract="0.33783926"
                           y3="1.28773"
                           yFract="0.14990774"
                           z3="1.32557"
                           zFract="0.15431278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33497"
                           xFract="0.62105666"
                           y3="1.2283"
                           yFract="0.14298935"
                           z3="7.60857"
                           zFract="0.88573189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.14405"
                           xFract="0.9480684"
                           y3="1.52086"
                           yFract="0.17704696"
                           z3="4.71855"
                           zFract="0.54929772"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.04379"
                           xFract="0.81998449"
                           y3="6.84213"
                           yFract="0.79650877"
                           z3="2.32083"
                           zFract="0.27017339"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22125"
                           xFract="0.49140584"
                           y3="4.05515"
                           yFract="0.47206974"
                           z3="8.58183"
                           zFract="0.99903142"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.17658"
                           xFract="0.4862057"
                           y3="8.45649"
                           yFract="0.98444029"
                           z3="4.65283"
                           zFract="0.5416471"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.22307"
                           xFract="0.95726731"
                           y3="4.0349"
                           yFract="0.46971239"
                           z3="4.8442"
                           zFract="0.56392494"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.93479"
                           xFract="0.45805834"
                           y3="8.34851"
                           yFract="0.97187008"
                           z3="0.38764"
                           zFract="0.0451261"/>
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                           id="a38"
                           x3="6.59016"
                           xFract="0.76717633"
                           y3="2.00506"
                           yFract="0.23341384"
                           z3="2.14015"
                           zFract="0.24914"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16318"
                           xFract="0.71747057"
                           y3="6.19082"
                           yFract="0.72068821"
                           z3="6.74005"
                           zFract="0.78462539"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.16966"
                           xFract="0.25257533"
                           y3="6.20283"
                           yFract="0.72208632"
                           z3="6.42331"
                           zFract="0.74775293"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.06824"
                           xFract="0.93924317"
                           y3="4.25437"
                           yFract="0.49526142"
                           z3="8.13579"
                           zFract="0.94710683"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.61131"
                           xFract="0.18757646"
                           y3="6.09353"
                           yFract="0.70936245"
                           z3="2.11809"
                           zFract="0.24657194"/>
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                           id="a43"
                           x3="0.86828"
                           xFract="0.10107856"
                           y3="0.32676"
                           yFract="0.03803892"
                           z3="4.25463"
                           zFract="0.49529168"/>
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                           id="a44"
                           x3="2.03253"
                           xFract="0.23661169"
                           y3="1.88847"
                           yFract="0.21984132"
                           z3="6.8451"
                           zFract="0.79685451"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.31527"
                           xFract="0.96800053"
                           y3="8.48848"
                           yFract="0.98816432"
                           z3="0.01897"
                           zFract="0.00220834"/>
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                           id="a46"
                           x3="2.0717"
                           xFract="0.24117157"
                           y3="2.92164"
                           yFract="0.34011512"
                           z3="1.61844"
                           zFract="0.18840648"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.1740"
                           xFract="0.71873015"
                           y3="1.77047"
                           yFract="0.20610466"
                           z3="5.73008"
                           zFract="0.66705236"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70027"
                           xFract="0.54716971"
                           y3="4.52752"
                           yFract="0.52705946"
                           z3="3.93585"
                           zFract="0.45818174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81275"
                           xFract="0.21102658"
                           y3="2.07534"
                           yFract="0.24159531"
                           z3="3.26222"
                           zFract="0.37976286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.43461"
                           xFract="0.63265599"
                           y3="5.75507"
                           yFract="0.6699615"
                           z3="2.77281"
                           zFract="0.32278946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45376"
                           xFract="0.86771008"
                           y3="5.71019"
                           yFract="0.66473692"
                           z3="0.77341"
                           zFract="0.09003451"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54358"
                           xFract="0.87816624"
                           y3="3.44961"
                           yFract="0.40157738"
                           z3="2.95843"
                           zFract="0.34439793"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.91752"
                           xFract="0.6888727"
                           y3="2.98204"
                           yFract="0.34714643"
                           z3="0.22358"
                           zFract="0.02602748"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.00077"
                           xFract="0.93138883"
                           y3="0.95158"
                           yFract="0.11077571"
                           z3="1.51126"
                           zFract="0.1759294"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.04794"
                           xFract="0.7040552"
                           y3="0.63838"
                           yFract="0.07431535"
                           z3="3.73416"
                           zFract="0.43470252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.36842"
                           xFract="0.62495065"
                           y3="7.45464"
                           yFract="0.86781253"
                           z3="1.30682"
                           zFract="0.15213005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94737"
                           xFract="0.92517241"
                           y3="7.74532"
                           yFract="0.90165128"
                           z3="3.68804"
                           zFract="0.42933358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11182"
                           xFract="0.36225443"
                           y3="6.88384"
                           yFract="0.80136433"
                           z3="7.92547"
                           zFract="0.92262298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.99999"
                           xFract="0.11641123"
                           y3="6.81357"
                           yFract="0.79318403"
                           z3="5.00288"
                           zFract="0.58239726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73802"
                           xFract="0.31873948"
                           y3="5.17157"
                           yFract="0.60203487"
                           z3="4.53546"
                           zFract="0.52798378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.84135"
                           xFract="0.09794357"
                           y3="5.3188"
                           yFract="0.61917427"
                           z3="7.08864"
                           zFract="0.82520559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.29408"
                           xFract="0.84912135"
                           y3="3.33778"
                           yFract="0.38855898"
                           z3="6.36773"
                           zFract="0.74128272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69472"
                           xFract="0.54652362"
                           y3="3.3074"
                           yFract="0.38502237"
                           z3="5.64188"
                           zFract="0.65678479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96048"
                           xFract="0.34463658"
                           y3="7.15799"
                           yFract="0.83327879"
                           z3="3.22901"
                           zFract="0.3758968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.86393"
                           xFract="0.10057216"
                           y3="7.2037"
                           yFract="0.8386"
                           z3="0.95088"
                           zFract="0.11069422"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31617"
                           xFract="0.3860433"
                           y3="4.46522"
                           yFract="0.51980697"
                           z3="1.7424"
                           zFract="0.20283696"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.48912"
                           xFract="0.05693963"
                           y3="5.06038"
                           yFract="0.58909098"
                           z3="3.34244"
                           zFract="0.38910146"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36448"
                           xFract="0.62449199"
                           y3="5.46176"
                           yFract="0.63581658"
                           z3="8.31761"
                           zFract="0.96827293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.50362"
                           xFract="0.8735144"
                           y3="5.62152"
                           yFract="0.65441463"
                           z3="5.66359"
                           zFract="0.6593121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63735"
                           xFract="0.30702024"
                           y3="3.85057"
                           yFract="0.44825409"
                           z3="7.1053"
                           zFract="0.82714502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.32837"
                           xFract="0.15463874"
                           y3="3.03384"
                           yFract="0.35317659"
                           z3="5.45715"
                           zFract="0.63527992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.95336"
                           xFract="0.34380772"
                           y3="1.22178"
                           yFract="0.14223034"
                           z3="5.15692"
                           zFract="0.60032943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30054"
                           xFract="0.15139898"
                           y3="1.05482"
                           yFract="0.12279413"
                           z3="8.31004"
                           zFract="0.96739169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59422"
                           xFract="0.65123657"
                           y3="8.14215"
                           yFract="0.94784721"
                           z3="6.21597"
                           zFract="0.72361598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46083"
                           xFract="0.86853312"
                           y3="7.56194"
                           yFract="0.88030358"
                           z3="7.32869"
                           zFract="0.85315038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.95828"
                           xFract="0.46079287"
                           y3="2.98959"
                           yFract="0.34802534"
                           z3="3.3920"
                           zFract="0.39487086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35729"
                           xFract="0.04159299"
                           y3="3.20811"
                           yFract="0.37346378"
                           z3="0.78571"
                           zFract="0.09146639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90411"
                           xFract="0.33807441"
                           y3="1.2953"
                           yFract="0.15078898"
                           z3="1.33574"
                           zFract="0.1554967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33416"
                           xFract="0.62096236"
                           y3="1.23273"
                           yFract="0.14350506"
                           z3="7.61093"
                           zFract="0.88600662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.14685"
                           xFract="0.94839435"
                           y3="1.51267"
                           yFract="0.17609354"
                           z3="4.70464"
                           zFract="0.54767843"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.05149"
                           xFract="0.82088087"
                           y3="6.84125"
                           yFract="0.79640632"
                           z3="2.3216"
                           zFract="0.27026303"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22319"
                           xFract="0.49163168"
                           y3="4.05834"
                           yFract="0.4724411"
                           z3="8.56926"
                           zFract="0.99756811"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.17002"
                           xFract="0.48544203"
                           y3="8.46127"
                           yFract="0.98499674"
                           z3="4.66769"
                           zFract="0.54337699"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.21292"
                           xFract="0.95608572"
                           y3="4.03653"
                           yFract="0.46990214"
                           z3="4.85844"
                           zFract="0.56558266"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.93124"
                           xFract="0.45764508"
                           y3="8.3496"
                           yFract="0.97199697"
                           z3="0.38695"
                           zFract="0.04504578"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.60179"
                           xFract="0.76853021"
                           y3="2.0031"
                           yFract="0.23318568"
                           z3="2.13829"
                           zFract="0.24892347"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16126"
                           xFract="0.71724706"
                           y3="6.19148"
                           yFract="0.72076504"
                           z3="6.73708"
                           zFract="0.78427964"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.17523"
                           xFract="0.25322374"
                           y3="6.19916"
                           yFract="0.72165909"
                           z3="6.4173"
                           zFract="0.74705329"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.05705"
                           xFract="0.93794052"
                           y3="4.2490"
                           yFract="0.49463628"
                           z3="8.1298"
                           zFract="0.94640952"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.60386"
                           xFract="0.18670919"
                           y3="6.0911"
                           yFract="0.70907956"
                           z3="2.11757"
                           zFract="0.2465114"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.8742"
                           xFract="0.10176772"
                           y3="0.31988"
                           yFract="0.037238"
                           z3="4.2434"
                           zFract="0.49398437"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03207"
                           xFract="0.23655814"
                           y3="1.88633"
                           yFract="0.2195922"
                           z3="6.84378"
                           zFract="0.79670085"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.32747"
                           xFract="0.96942076"
                           y3="8.49602"
                           yFract="0.98904207"
                           z3="0.01621"
                           zFract="0.00188704"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.06385"
                           xFract="0.24025773"
                           y3="2.92998"
                           yFract="0.341086"
                           z3="1.6143"
                           zFract="0.18792454"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.17983"
                           xFract="0.71940884"
                           y3="1.76444"
                           yFract="0.20540269"
                           z3="5.72057"
                           zFract="0.66594528"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.7027"
                           xFract="0.54745259"
                           y3="4.5331"
                           yFract="0.52770905"
                           z3="3.94129"
                           zFract="0.45881502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81462"
                           xFract="0.21124427"
                           y3="2.08216"
                           yFract="0.24238924"
                           z3="3.26241"
                           zFract="0.37978497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.4370"
                           xFract="0.63293421"
                           y3="5.74692"
                           yFract="0.66901274"
                           z3="2.7791"
                           zFract="0.3235217"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45426"
                           xFract="0.86776829"
                           y3="5.71439"
                           yFract="0.66522585"
                           z3="0.77305"
                           zFract="0.0899926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54623"
                           xFract="0.87847474"
                           y3="3.45346"
                           yFract="0.40202556"
                           z3="2.96025"
                           zFract="0.3446098"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.9227"
                           xFract="0.68947572"
                           y3="2.98112"
                           yFract="0.34703933"
                           z3="0.21558"
                           zFract="0.02509618"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.00616"
                           xFract="0.93201629"
                           y3="0.94711"
                           yFract="0.11025535"
                           z3="1.51331"
                           zFract="0.17616805"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0545"
                           xFract="0.70481887"
                           y3="0.63485"
                           yFract="0.07390441"
                           z3="3.73842"
                           zFract="0.43519844"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.3718"
                           xFract="0.62534412"
                           y3="7.4646"
                           yFract="0.86897199"
                           z3="1.30353"
                           zFract="0.15174705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94336"
                           xFract="0.92470559"
                           y3="7.75976"
                           yFract="0.90333228"
                           z3="3.68372"
                           zFract="0.42883068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11195"
                           xFract="0.36226956"
                           y3="6.88009"
                           yFract="0.80092778"
                           z3="7.93292"
                           zFract="0.92349025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.0096"
                           xFract="0.11752996"
                           y3="6.81305"
                           yFract="0.79312349"
                           z3="5.00867"
                           zFract="0.58307129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73873"
                           xFract="0.31882213"
                           y3="5.16183"
                           yFract="0.60090101"
                           z3="4.52703"
                           zFract="0.52700242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83725"
                           xFract="0.09746628"
                           y3="5.31557"
                           yFract="0.61879826"
                           z3="7.08922"
                           zFract="0.82527311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.28601"
                           xFract="0.8481819"
                           y3="3.34237"
                           yFract="0.38909331"
                           z3="6.36442"
                           zFract="0.7408974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68764"
                           xFract="0.54569942"
                           y3="3.31001"
                           yFract="0.3853262"
                           z3="5.64434"
                           zFract="0.65707116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95906"
                           xFract="0.34447127"
                           y3="7.15497"
                           yFract="0.83292722"
                           z3="3.22703"
                           zFract="0.3756663"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.85976"
                           xFract="0.10008672"
                           y3="7.20108"
                           yFract="0.838295"
                           z3="0.9477"
                           zFract="0.11032403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31847"
                           xFract="0.38631105"
                           y3="4.45352"
                           yFract="0.51844495"
                           z3="1.7448"
                           zFract="0.20311635"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.48195"
                           xFract="0.05610496"
                           y3="5.05253"
                           yFract="0.58817714"
                           z3="3.34127"
                           zFract="0.38896526"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36068"
                           xFract="0.62404962"
                           y3="5.46655"
                           yFract="0.6363742"
                           z3="8.32087"
                           zFract="0.96865244"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.49522"
                           xFract="0.87253654"
                           y3="5.62406"
                           yFract="0.65471032"
                           z3="5.66054"
                           zFract="0.65895704"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63617"
                           xFract="0.30688287"
                           y3="3.85642"
                           yFract="0.4489351"
                           z3="7.10351"
                           zFract="0.82693664"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.33122"
                           xFract="0.15497051"
                           y3="3.03755"
                           yFract="0.35360848"
                           z3="5.45564"
                           zFract="0.63510414"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.95125"
                           xFract="0.34356209"
                           y3="1.22414"
                           yFract="0.14250507"
                           z3="5.1632"
                           zFract="0.6010605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29751"
                           xFract="0.15104625"
                           y3="1.05523"
                           yFract="0.12284186"
                           z3="8.30857"
                           zFract="0.96722057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59731"
                           xFract="0.65159628"
                           y3="8.13904"
                           yFract="0.94748517"
                           z3="6.2223"
                           zFract="0.72435287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46064"
                           xFract="0.868511"
                           y3="7.56235"
                           yFract="0.8803513"
                           z3="7.33152"
                           zFract="0.85347983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.96495"
                           xFract="0.46156934"
                           y3="2.9826"
                           yFract="0.34721162"
                           z3="3.39203"
                           zFract="0.39487435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35311"
                           xFract="0.04110638"
                           y3="3.20636"
                           yFract="0.37326006"
                           z3="0.7836"
                           zFract="0.09122076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90642"
                           xFract="0.33834332"
                           y3="1.30266"
                           yFract="0.15164578"
                           z3="1.34579"
                           zFract="0.15666664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33323"
                           xFract="0.6208541"
                           y3="1.2371"
                           yFract="0.14401378"
                           z3="7.61328"
                           zFract="0.88628019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1495"
                           xFract="0.94870284"
                           y3="1.50445"
                           yFract="0.17513663"
                           z3="4.69083"
                           zFract="0.54607077"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.0582"
                           xFract="0.82166199"
                           y3="6.84004"
                           yFract="0.79626547"
                           z3="2.32191"
                           zFract="0.27029911"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22484"
                           xFract="0.49182376"
                           y3="4.06101"
                           yFract="0.47275192"
                           z3="8.55672"
                           zFract="0.9961083"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16374"
                           xFract="0.48471096"
                           y3="8.46578"
                           yFract="0.98552176"
                           z3="4.68195"
                           zFract="0.54503703"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.20326"
                           xFract="0.95496118"
                           y3="4.0384"
                           yFract="0.47011983"
                           z3="4.87126"
                           zFract="0.56707506"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.92782"
                           xFract="0.45724695"
                           y3="8.35095"
                           yFract="0.97215412"
                           z3="0.38638"
                           zFract="0.04497942"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.61296"
                           xFract="0.76983054"
                           y3="2.00137"
                           yFract="0.23298428"
                           z3="2.13651"
                           zFract="0.24871625"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15901"
                           xFract="0.71698513"
                           y3="6.19333"
                           yFract="0.7209804"
                           z3="6.73419"
                           zFract="0.78394321"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.18207"
                           xFract="0.25402"
                           y3="6.19588"
                           yFract="0.72127725"
                           z3="6.41088"
                           zFract="0.74630592"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.04582"
                           xFract="0.93663321"
                           y3="4.24411"
                           yFract="0.49406703"
                           z3="8.12341"
                           zFract="0.94566565"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.59725"
                           xFract="0.1859397"
                           y3="6.08817"
                           yFract="0.70873847"
                           z3="2.11767"
                           zFract="0.24652304"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.88022"
                           xFract="0.10246852"
                           y3="0.31249"
                           yFract="0.03637771"
                           z3="4.23206"
                           zFract="0.49266426"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03205"
                           xFract="0.23655582"
                           y3="1.88469"
                           yFract="0.21940128"
                           z3="6.84192"
                           zFract="0.79648432"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.3407"
                           xFract="0.9709609"
                           y3="8.5035"
                           yFract="0.98991283"
                           z3="0.01352"
                           zFract="0.0015739"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.05583"
                           xFract="0.2393241"
                           y3="2.93849"
                           yFract="0.34207667"
                           z3="1.61003"
                           zFract="0.18742745"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.18575"
                           xFract="0.720098"
                           y3="1.75857"
                           yFract="0.20471935"
                           z3="5.71136"
                           zFract="0.66487312"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70511"
                           xFract="0.54773314"
                           y3="4.53912"
                           yFract="0.52840985"
                           z3="3.94748"
                           zFract="0.45953562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a18" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1O3O4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;s2;s11s12;s10;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6s7;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81625"
                           xFract="0.21143402"
                           y3="2.08887"
                           yFract="0.24317037"
                           z3="3.26267"
                           zFract="0.37981524"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.43949"
                           xFract="0.63322408"
                           y3="5.7387"
                           yFract="0.66805583"
                           z3="2.78546"
                           zFract="0.32426208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45485"
                           xFract="0.86783697"
                           y3="5.71846"
                           yFract="0.66569965"
                           z3="0.77275"
                           zFract="0.08995768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54872"
                           xFract="0.8787646"
                           y3="3.45712"
                           yFract="0.40245163"
                           z3="2.96209"
                           zFract="0.344824"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.92788"
                           xFract="0.69007873"
                           y3="2.98039"
                           yFract="0.34695435"
                           z3="0.20783"
                           zFract="0.02419399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.01145"
                           xFract="0.93263211"
                           y3="0.94269"
                           yFract="0.1097408"
                           z3="1.51539"
                           zFract="0.17641019"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.06082"
                           xFract="0.7055546"
                           y3="0.63142"
                           yFract="0.07350512"
                           z3="3.74265"
                           zFract="0.43569086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.37517"
                           xFract="0.62573643"
                           y3="7.47477"
                           yFract="0.87015591"
                           z3="1.30016"
                           zFract="0.15135474"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93942"
                           xFract="0.92424693"
                           y3="7.77424"
                           yFract="0.90501793"
                           z3="3.67934"
                           zFract="0.4283208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11209"
                           xFract="0.36228586"
                           y3="6.8765"
                           yFract="0.80050986"
                           z3="7.94037"
                           zFract="0.92435752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.01926"
                           xFract="0.1186545"
                           y3="6.81269"
                           yFract="0.79308159"
                           z3="5.0145"
                           zFract="0.58374997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.73958"
                           xFract="0.31892108"
                           y3="5.15196"
                           yFract="0.59975202"
                           z3="4.5187"
                           zFract="0.52603271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.83283"
                           xFract="0.09695174"
                           y3="5.3122"
                           yFract="0.61840595"
                           z3="7.09013"
                           zFract="0.82537904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.27778"
                           xFract="0.84722383"
                           y3="3.34675"
                           yFract="0.3896032"
                           z3="6.3614"
                           zFract="0.74054583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68065"
                           xFract="0.54488569"
                           y3="3.31257"
                           yFract="0.38562422"
                           z3="5.64684"
                           zFract="0.65736219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95769"
                           xFract="0.34431179"
                           y3="7.15206"
                           yFract="0.83258846"
                           z3="3.22506"
                           zFract="0.37543697"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.85554"
                           xFract="0.09959546"
                           y3="7.19865"
                           yFract="0.83801212"
                           z3="0.9444"
                           zFract="0.10993987"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32074"
                           xFract="0.38657531"
                           y3="4.44202"
                           yFract="0.5171062"
                           z3="1.74704"
                           zFract="0.20337712"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.47496"
                           xFract="0.05529123"
                           y3="5.04485"
                           yFract="0.58728309"
                           z3="3.34013"
                           zFract="0.38883255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35681"
                           xFract="0.6235991"
                           y3="5.47138"
                           yFract="0.63693647"
                           z3="8.3240"
                           zFract="0.96901681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.4868"
                           xFract="0.87155635"
                           y3="5.62664"
                           yFract="0.65501066"
                           z3="5.65734"
                           zFract="0.65858452"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63528"
                           xFract="0.30677927"
                           y3="3.86219"
                           yFract="0.4496068"
                           z3="7.1019"
                           zFract="0.82674922"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.33394"
                           xFract="0.15528716"
                           y3="3.04131"
                           yFract="0.35404619"
                           z3="5.45406"
                           zFract="0.63492021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94926"
                           xFract="0.34333043"
                           y3="1.22641"
                           yFract="0.14276933"
                           z3="5.16963"
                           zFract="0.60180903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29432"
                           xFract="0.1506749"
                           y3="1.05555"
                           yFract="0.12287911"
                           z3="8.30698"
                           zFract="0.96703547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6002"
                           xFract="0.65193272"
                           y3="8.13574"
                           yFract="0.94710101"
                           z3="6.22824"
                           zFract="0.72504436"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46047"
                           xFract="0.86849121"
                           y3="7.56259"
                           yFract="0.88037924"
                           z3="7.33441"
                           zFract="0.85381626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.97162"
                           xFract="0.46234581"
                           y3="2.97538"
                           yFract="0.34637112"
                           z3="3.39208"
                           zFract="0.39488017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.34901"
                           xFract="0.04062909"
                           y3="3.20464"
                           yFract="0.37305983"
                           z3="0.78152"
                           zFract="0.09097862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.90902"
                           xFract="0.338646"
                           y3="1.30979"
                           yFract="0.1524758"
                           z3="1.35568"
                           zFract="0.15781796"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33217"
                           xFract="0.6207307"
                           y3="1.2414"
                           yFract="0.14451435"
                           z3="7.61558"
                           zFract="0.88654794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.15201"
                           xFract="0.94899504"
                           y3="1.49621"
                           yFract="0.1741774"
                           z3="4.67715"
                           zFract="0.54447825"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.06387"
                           xFract="0.82232205"
                           y3="6.8385"
                           yFract="0.79608619"
                           z3="2.32178"
                           zFract="0.27028398"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22616"
                           xFract="0.49197742"
                           y3="4.06314"
                           yFract="0.47299987"
                           z3="8.54425"
                           zFract="0.99465664"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15777"
                           xFract="0.48401598"
                           y3="8.47001"
                           yFract="0.98601418"
                           z3="4.69558"
                           zFract="0.54662373"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.19416"
                           xFract="0.95390182"
                           y3="4.04051"
                           yFract="0.47036546"
                           z3="4.8826"
                           zFract="0.56839518"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.92455"
                           xFract="0.45686628"
                           y3="8.35257"
                           yFract="0.97234271"
                           z3="0.38597"
                           zFract="0.04493169"/>
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                           id="a38"
                           x3="6.62365"
                           xFract="0.77107499"
                           y3="1.99989"
                           yFract="0.23281199"
                           z3="2.13482"
                           zFract="0.24851952"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15641"
                           xFract="0.71668246"
                           y3="6.1964"
                           yFract="0.72133779"
                           z3="6.73143"
                           zFract="0.78362191"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.19009"
                           xFract="0.25495363"
                           y3="6.1929"
                           yFract="0.72093035"
                           z3="6.40418"
                           zFract="0.74552596"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.03459"
                           xFract="0.9353259"
                           y3="4.2397"
                           yFract="0.49355365"
                           z3="8.11668"
                           zFract="0.94488219"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.59145"
                           xFract="0.18526451"
                           y3="6.08475"
                           yFract="0.70834034"
                           z3="2.11839"
                           zFract="0.24660686"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.88635"
                           xFract="0.10318213"
                           y3="0.3046"
                           yFract="0.03545922"
                           z3="4.22064"
                           zFract="0.49133483"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03246"
                           xFract="0.23660354"
                           y3="1.88356"
                           yFract="0.21926974"
                           z3="6.83953"
                           zFract="0.79620609"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.35487"
                           xFract="0.97261046"
                           y3="8.51084"
                           yFract="0.9907673"
                           z3="0.01086"
                           zFract="0.00126424"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.04764"
                           xFract="0.23837068"
                           y3="2.9471"
                           yFract="0.34307898"
                           z3="1.60566"
                           zFract="0.18691873"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.19174"
                           xFract="0.72079531"
                           y3="1.75288"
                           yFract="0.20405697"
                           z3="5.70244"
                           zFract="0.66383472"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70746"
                           xFract="0.54800671"
                           y3="4.54546"
                           yFract="0.5291479"
                           z3="3.95441"
                           zFract="0.46034235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4O3O4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;;s11s12;s10;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s15s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81766"
                           xFract="0.21159816"
                           y3="2.09548"
                           yFract="0.24393985"
                           z3="3.26303"
                           zFract="0.37985715"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.44207"
                           xFract="0.63352442"
                           y3="5.73045"
                           yFract="0.66709543"
                           z3="2.79185"
                           zFract="0.32500596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45553"
                           xFract="0.86791613"
                           y3="5.7224"
                           yFract="0.66615831"
                           z3="0.77252"
                           zFract="0.08993091"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55105"
                           xFract="0.87903584"
                           y3="3.46056"
                           yFract="0.40285209"
                           z3="2.96394"
                           zFract="0.34503937"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.93307"
                           xFract="0.69068291"
                           y3="2.97987"
                           yFract="0.34689382"
                           z3="0.20035"
                           zFract="0.02332322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.01665"
                           xFract="0.93323746"
                           y3="0.93831"
                           yFract="0.10923092"
                           z3="1.51748"
                           zFract="0.17665349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.06687"
                           xFract="0.70625889"
                           y3="0.6281"
                           yFract="0.07311863"
                           z3="3.74686"
                           zFract="0.43618096"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.37854"
                           xFract="0.62612874"
                           y3="7.48511"
                           yFract="0.87135961"
                           z3="1.29673"
                           zFract="0.15095545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93558"
                           xFract="0.9237999"
                           y3="7.78871"
                           yFract="0.90670242"
                           z3="3.6749"
                           zFract="0.42780392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11224"
                           xFract="0.36230332"
                           y3="6.87307"
                           yFract="0.80011057"
                           z3="7.94782"
                           zFract="0.92522479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.02893"
                           xFract="0.11978021"
                           y3="6.8125"
                           yFract="0.79305947"
                           z3="5.02035"
                           zFract="0.58443099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74056"
                           xFract="0.31903516"
                           y3="5.14199"
                           yFract="0.59859139"
                           z3="4.51048"
                           zFract="0.5250758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.82813"
                           xFract="0.0964046"
                           y3="5.30873"
                           yFract="0.61800199"
                           z3="7.09135"
                           zFract="0.82552107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.26938"
                           xFract="0.84624596"
                           y3="3.35088"
                           yFract="0.39008398"
                           z3="6.3587"
                           zFract="0.74023152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67375"
                           xFract="0.54408245"
                           y3="3.31507"
                           yFract="0.38591525"
                           z3="5.64938"
                           zFract="0.65765788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95635"
                           xFract="0.3441558"
                           y3="7.14926"
                           yFract="0.83226251"
                           z3="3.22308"
                           zFract="0.37520647"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.85127"
                           xFract="0.09909838"
                           y3="7.19638"
                           yFract="0.83774786"
                           z3="0.9410"
                           zFract="0.10954407"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32298"
                           xFract="0.38683607"
                           y3="4.43072"
                           yFract="0.51579074"
                           z3="1.7491"
                           zFract="0.20361693"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.46818"
                           xFract="0.05450196"
                           y3="5.03736"
                           yFract="0.58641116"
                           z3="3.33904"
                           zFract="0.38870566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35291"
                           xFract="0.62314509"
                           y3="5.47628"
                           yFract="0.63750689"
                           z3="8.32701"
                           zFract="0.96936721"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.47839"
                           xFract="0.87057732"
                           y3="5.62927"
                           yFract="0.65531682"
                           z3="5.65398"
                           zFract="0.65819338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63468"
                           xFract="0.30670942"
                           y3="3.86787"
                           yFract="0.45026803"
                           z3="7.10048"
                           zFract="0.82658391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.3365"
                           xFract="0.15558517"
                           y3="3.04511"
                           yFract="0.35448856"
                           z3="5.45243"
                           zFract="0.63473046"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94739"
                           xFract="0.34311274"
                           y3="1.22859"
                           yFract="0.14302311"
                           z3="5.17619"
                           zFract="0.6025727"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29102"
                           xFract="0.15029074"
                           y3="1.0558"
                           yFract="0.12290821"
                           z3="8.30526"
                           zFract="0.96683524"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6029"
                           xFract="0.65224703"
                           y3="8.1323"
                           yFract="0.94670055"
                           z3="6.2338"
                           zFract="0.72569161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46033"
                           xFract="0.86847491"
                           y3="7.56266"
                           yFract="0.88038739"
                           z3="7.33738"
                           zFract="0.85416201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9783"
                           xFract="0.46312345"
                           y3="2.96797"
                           yFract="0.34550851"
                           z3="3.39215"
                           zFract="0.39488832"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.34499"
                           xFract="0.04016111"
                           y3="3.20297"
                           yFract="0.37286542"
                           z3="0.77945"
                           zFract="0.09073764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9119"
                           xFract="0.33898126"
                           y3="1.31669"
                           yFract="0.15327904"
                           z3="1.36541"
                           zFract="0.15895065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33099"
                           xFract="0.62059333"
                           y3="1.24561"
                           yFract="0.14500445"
                           z3="7.61784"
                           zFract="0.88681103"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.15439"
                           xFract="0.9492721"
                           y3="1.48799"
                           yFract="0.17322049"
                           z3="4.6636"
                           zFract="0.54290086"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.06847"
                           xFract="0.82285755"
                           y3="6.83663"
                           yFract="0.7958685"
                           z3="2.32122"
                           zFract="0.27021879"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22715"
                           xFract="0.49209267"
                           y3="4.06469"
                           yFract="0.47318031"
                           z3="8.53187"
                           zFract="0.99321545"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15214"
                           xFract="0.48336058"
                           y3="8.47393"
                           yFract="0.98647052"
                           z3="4.70855"
                           zFract="0.5481336"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.18568"
                           xFract="0.95291465"
                           y3="4.04286"
                           yFract="0.47063903"
                           z3="4.89236"
                           zFract="0.56953136"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.92143"
                           xFract="0.45650307"
                           y3="8.35448"
                           yFract="0.97256506"
                           z3="0.38571"
                           zFract="0.04490143"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.6338"
                           xFract="0.77225657"
                           y3="1.99869"
                           yFract="0.2326723"
                           z3="2.13323"
                           zFract="0.24833442"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15344"
                           xFract="0.71633671"
                           y3="6.20067"
                           yFract="0.72183487"
                           z3="6.72886"
                           zFract="0.78332273"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.19918"
                           xFract="0.25601182"
                           y3="6.19013"
                           yFract="0.72060788"
                           z3="6.3973"
                           zFract="0.74472504"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.02339"
                           xFract="0.93402208"
                           y3="4.23576"
                           yFract="0.49309498"
                           z3="8.10968"
                           zFract="0.9440673"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.58647"
                           xFract="0.18468478"
                           y3="6.08085"
                           yFract="0.70788634"
                           z3="2.11971"
                           zFract="0.24676053"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.89259"
                           xFract="0.10390854"
                           y3="0.29625"
                           yFract="0.03448717"
                           z3="4.20917"
                           zFract="0.48999958"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03328"
                           xFract="0.236699"
                           y3="1.88296"
                           yFract="0.21919989"
                           z3="6.83665"
                           zFract="0.79587083"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.36986"
                           xFract="0.97435548"
                           y3="8.51796"
                           yFract="0.99159616"
                           z3="0.00818"
                           zFract="0.00095225"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03932"
                           xFract="0.23740213"
                           y3="2.95578"
                           yFract="0.34408944"
                           z3="1.60119"
                           zFract="0.18639837"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.19781"
                           xFract="0.72150193"
                           y3="1.74737"
                           yFract="0.20341553"
                           z3="5.69382"
                           zFract="0.66283125"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70966"
                           xFract="0.54826282"
                           y3="4.55199"
                           yFract="0.52990808"
                           z3="3.96207"
                           zFract="0.46123407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;s2;;;;s11;s11;;;s11s12;;;s11s12;s10;s14;s13s15;s1s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81883"
                           xFract="0.21173436"
                           y3="2.10198"
                           yFract="0.24469653"
                           z3="3.26347"
                           zFract="0.37990837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.44476"
                           xFract="0.63383757"
                           y3="5.7222"
                           yFract="0.66613503"
                           z3="2.79826"
                           zFract="0.32575216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45629"
                           xFract="0.86800461"
                           y3="5.7262"
                           yFract="0.66660068"
                           z3="0.77234"
                           zFract="0.08990995"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.5532"
                           xFract="0.87928613"
                           y3="3.46378"
                           yFract="0.40322694"
                           z3="2.96579"
                           zFract="0.34525473"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.93827"
                           xFract="0.69128826"
                           y3="2.97957"
                           yFract="0.34685889"
                           z3="0.19315"
                           zFract="0.02248505"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.02175"
                           xFract="0.93383116"
                           y3="0.93399"
                           yFract="0.10872802"
                           z3="1.51961"
                           zFract="0.17690145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.07263"
                           xFract="0.70692943"
                           y3="0.6249"
                           yFract="0.07274611"
                           z3="3.75104"
                           zFract="0.43666756"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.3819"
                           xFract="0.62651989"
                           y3="7.49559"
                           yFract="0.87257961"
                           z3="1.29327"
                           zFract="0.15055266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93186"
                           xFract="0.92336685"
                           y3="7.80314"
                           yFract="0.90838225"
                           z3="3.67041"
                           zFract="0.42728123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11239"
                           xFract="0.36232079"
                           y3="6.8698"
                           yFract="0.7997299"
                           z3="7.95525"
                           zFract="0.92608974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.03859"
                           xFract="0.12090475"
                           y3="6.81249"
                           yFract="0.7930583"
                           z3="5.0262"
                           zFract="0.585112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74166"
                           xFract="0.31916322"
                           y3="5.13191"
                           yFract="0.59741795"
                           z3="4.50238"
                           zFract="0.52413286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.82318"
                           xFract="0.09582836"
                           y3="5.30517"
                           yFract="0.61758757"
                           z3="7.09285"
                           zFract="0.82569568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.26081"
                           xFract="0.84524831"
                           y3="3.35476"
                           yFract="0.39053566"
                           z3="6.35631"
                           zFract="0.7399533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66695"
                           xFract="0.54329085"
                           y3="3.31751"
                           yFract="0.3861993"
                           z3="5.65194"
                           zFract="0.65795589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95504"
                           xFract="0.3440033"
                           y3="7.14656"
                           yFract="0.83194819"
                           z3="3.22111"
                           zFract="0.37497714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.84697"
                           xFract="0.09859781"
                           y3="7.19428"
                           yFract="0.83750339"
                           z3="0.9375"
                           zFract="0.10913662"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32518"
                           xFract="0.38709218"
                           y3="4.41965"
                           yFract="0.51450206"
                           z3="1.7510"
                           zFract="0.20383811"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.46163"
                           xFract="0.05373946"
                           y3="5.03009"
                           yFract="0.58556484"
                           z3="3.33798"
                           zFract="0.38858226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34897"
                           xFract="0.62268643"
                           y3="5.48123"
                           yFract="0.63808313"
                           z3="8.32989"
                           zFract="0.96970248"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.46999"
                           xFract="0.86959946"
                           y3="5.63195"
                           yFract="0.65562881"
                           z3="5.65046"
                           zFract="0.6577836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63436"
                           xFract="0.30667217"
                           y3="3.87345"
                           yFract="0.45091761"
                           z3="7.09926"
                           zFract="0.82644189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.33892"
                           xFract="0.15586689"
                           y3="3.04896"
                           yFract="0.35493675"
                           z3="5.45075"
                           zFract="0.63453488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94565"
                           xFract="0.34291018"
                           y3="1.23068"
                           yFract="0.14326641"
                           z3="5.18287"
                           zFract="0.60335033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28763"
                           xFract="0.1498961"
                           y3="1.05599"
                           yFract="0.12293033"
                           z3="8.30342"
                           zFract="0.96662104"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60538"
                           xFract="0.65253573"
                           y3="8.1287"
                           yFract="0.94628147"
                           z3="6.23896"
                           zFract="0.7262923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46024"
                           xFract="0.86846443"
                           y3="7.56257"
                           yFract="0.88037692"
                           z3="7.34044"
                           zFract="0.85451823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9850"
                           xFract="0.46390341"
                           y3="2.96037"
                           yFract="0.34462377"
                           z3="3.39226"
                           zFract="0.39490112"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.34105"
                           xFract="0.03970245"
                           y3="3.20136"
                           yFract="0.372678"
                           z3="0.77739"
                           zFract="0.09049783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91504"
                           xFract="0.3393468"
                           y3="1.32337"
                           yFract="0.15405668"
                           z3="1.37496"
                           zFract="0.16006239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32968"
                           xFract="0.62044083"
                           y3="1.24973"
                           yFract="0.14548407"
                           z3="7.62004"
                           zFract="0.88706714"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.15664"
                           xFract="0.94953403"
                           y3="1.47979"
                           yFract="0.1722659"
                           z3="4.65021"
                           zFract="0.5413421"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.07197"
                           xFract="0.82326499"
                           y3="6.83446"
                           yFract="0.79561588"
                           z3="2.32024"
                           zFract="0.2701047"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.2278"
                           xFract="0.49216834"
                           y3="4.06565"
                           yFract="0.47329207"
                           z3="8.51962"
                           zFract="0.9917894"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.14688"
                           xFract="0.48274825"
                           y3="8.47752"
                           yFract="0.98688844"
                           z3="4.72084"
                           zFract="0.54956431"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17789"
                           xFract="0.95200779"
                           y3="4.04545"
                           yFract="0.47094054"
                           z3="4.90048"
                           zFract="0.57047663"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.91848"
                           xFract="0.45615966"
                           y3="8.35667"
                           yFract="0.97282"
                           z3="0.38564"
                           zFract="0.04489328"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.6434"
                           xFract="0.77337413"
                           y3="1.99777"
                           yFract="0.2325652"
                           z3="2.13174"
                           zFract="0.24816097"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15008"
                           xFract="0.71594557"
                           y3="6.20615"
                           yFract="0.72247281"
                           z3="6.72648"
                           zFract="0.78304567"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.20925"
                           xFract="0.25718409"
                           y3="6.18749"
                           yFract="0.72030055"
                           z3="6.39039"
                           zFract="0.74392063"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.01225"
                           xFract="0.93272524"
                           y3="4.23231"
                           yFract="0.49269336"
                           z3="8.10245"
                           zFract="0.94322564"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.58226"
                           xFract="0.18419468"
                           y3="6.07653"
                           yFract="0.70738343"
                           z3="2.1216"
                           zFract="0.24698055"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.89891"
                           xFract="0.10464427"
                           y3="0.28745"
                           yFract="0.03346274"
                           z3="4.19767"
                           zFract="0.48866083"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03449"
                           xFract="0.23683986"
                           y3="1.88291"
                           yFract="0.21919407"
                           z3="6.83332"
                           zFract="0.79548317"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.38557"
                           xFract="0.97618432"
                           y3="8.52478"
                           yFract="0.99239009"
                           z3="0.00545"
                           zFract="0.00063445"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.03088"
                           xFract="0.23641961"
                           y3="2.96448"
                           yFract="0.34510223"
                           z3="1.59664"
                           zFract="0.18586869"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.20394"
                           xFract="0.72221554"
                           y3="1.74206"
                           yFract="0.20279738"
                           z3="5.68551"
                           zFract="0.66186386"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71167"
                           xFract="0.54849681"
                           y3="4.55859"
                           yFract="0.5306764"
                           z3="3.97047"
                           zFract="0.46221194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7s14;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14s31;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81978"
                           xFract="0.21184496"
                           y3="2.10837"
                           yFract="0.24544041"
                           z3="3.2640"
                           zFract="0.37997007"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.44756"
                           xFract="0.63416353"
                           y3="5.71398"
                           yFract="0.66517812"
                           z3="2.80465"
                           zFract="0.32649603"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45712"
                           xFract="0.86810123"
                           y3="5.72984"
                           yFract="0.66702442"
                           z3="0.7722"
                           zFract="0.08989365"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55515"
                           xFract="0.87951314"
                           y3="3.46676"
                           yFract="0.40357385"
                           z3="2.96765"
                           zFract="0.34547126"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.94348"
                           xFract="0.69189476"
                           y3="2.97949"
                           yFract="0.34684958"
                           z3="0.18623"
                           zFract="0.02167948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.02675"
                           xFract="0.93441322"
                           y3="0.92971"
                           yFract="0.10822977"
                           z3="1.52175"
                           zFract="0.17715057"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0781"
                           xFract="0.7075662"
                           y3="0.62184"
                           yFract="0.07238989"
                           z3="3.75518"
                           zFract="0.43714951"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.38526"
                           xFract="0.62691104"
                           y3="7.5062"
                           yFract="0.87381475"
                           z3="1.28978"
                           zFract="0.15014638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92827"
                           xFract="0.92294893"
                           y3="7.81749"
                           yFract="0.91005276"
                           z3="3.66588"
                           zFract="0.42675388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11254"
                           xFract="0.36233825"
                           y3="6.86669"
                           yFract="0.79936786"
                           z3="7.96266"
                           zFract="0.92695235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.04822"
                           xFract="0.1220258"
                           y3="6.81266"
                           yFract="0.79307809"
                           z3="5.03204"
                           zFract="0.58579185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74289"
                           xFract="0.3193064"
                           y3="5.12175"
                           yFract="0.5962352"
                           z3="4.49439"
                           zFract="0.52320272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81801"
                           xFract="0.09522651"
                           y3="5.30155"
                           yFract="0.61716615"
                           z3="7.09461"
                           zFract="0.82590057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.25206"
                           xFract="0.8442297"
                           y3="3.35838"
                           yFract="0.39095707"
                           z3="6.35425"
                           zFract="0.73971349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66026"
                           xFract="0.54251205"
                           y3="3.31989"
                           yFract="0.38647636"
                           z3="5.65453"
                           zFract="0.6582574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95376"
                           xFract="0.34385429"
                           y3="7.14398"
                           yFract="0.83164785"
                           z3="3.21914"
                           zFract="0.37474781"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.84267"
                           xFract="0.09809724"
                           y3="7.19234"
                           yFract="0.83727755"
                           z3="0.93393"
                           zFract="0.10872103"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32737"
                           xFract="0.38734712"
                           y3="4.4088"
                           yFract="0.51323898"
                           z3="1.75272"
                           zFract="0.20403834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.45531"
                           xFract="0.05300373"
                           y3="5.02306"
                           yFract="0.58474646"
                           z3="3.33698"
                           zFract="0.38846585"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3450"
                           xFract="0.62222427"
                           y3="5.48625"
                           yFract="0.63866752"
                           z3="8.33266"
                           zFract="0.97002494"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.46162"
                           xFract="0.86862508"
                           y3="5.63469"
                           yFract="0.65594778"
                           z3="5.6468"
                           zFract="0.65735753"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63433"
                           xFract="0.30666867"
                           y3="3.87895"
                           yFract="0.45155787"
                           z3="7.09822"
                           zFract="0.82632082"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34117"
                           xFract="0.15612882"
                           y3="3.05284"
                           yFract="0.35538843"
                           z3="5.4490"
                           zFract="0.63433116"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94404"
                           xFract="0.34272276"
                           y3="1.23268"
                           yFract="0.14349924"
                           z3="5.18966"
                           zFract="0.60414077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28418"
                           xFract="0.14949447"
                           y3="1.05615"
                           yFract="0.12294896"
                           z3="8.30145"
                           zFract="0.96639171"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60764"
                           xFract="0.65279882"
                           y3="8.12497"
                           yFract="0.94584725"
                           z3="6.24373"
                           zFract="0.72684759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46021"
                           xFract="0.86846094"
                           y3="7.56234"
                           yFract="0.88035014"
                           z3="7.34359"
                           zFract="0.85488493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.99173"
                           xFract="0.46468687"
                           y3="2.95261"
                           yFract="0.34372041"
                           z3="3.3924"
                           zFract="0.39491742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.33718"
                           xFract="0.03925193"
                           y3="3.19981"
                           yFract="0.37249756"
                           z3="0.77532"
                           zFract="0.09025686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.91844"
                           xFract="0.3397426"
                           y3="1.32981"
                           yFract="0.15480637"
                           z3="1.38431"
                           zFract="0.16115085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32823"
                           xFract="0.62027204"
                           y3="1.25373"
                           yFract="0.14594972"
                           z3="7.62217"
                           zFract="0.88731509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.15877"
                           xFract="0.94978199"
                           y3="1.47162"
                           yFract="0.17131481"
                           z3="4.63699"
                           zFract="0.53980313"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.07435"
                           xFract="0.82354205"
                           y3="6.8320"
                           yFract="0.79532951"
                           z3="2.31887"
                           zFract="0.26994522"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22809"
                           xFract="0.4922021"
                           y3="4.06599"
                           yFract="0.47333165"
                           z3="8.50751"
                           zFract="0.99037965"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.14201"
                           xFract="0.48218132"
                           y3="8.48076"
                           yFract="0.98726562"
                           z3="4.73245"
                           zFract="0.55091586"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17083"
                           xFract="0.95118592"
                           y3="4.04827"
                           yFract="0.47126882"
                           z3="4.90693"
                           zFract="0.57122749"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9157"
                           xFract="0.45583603"
                           y3="8.35914"
                           yFract="0.97310754"
                           z3="0.38576"
                           zFract="0.04490725"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.65242"
                           xFract="0.77442417"
                           y3="1.99716"
                           yFract="0.23249419"
                           z3="2.13037"
                           zFract="0.24800148"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14633"
                           xFract="0.71550902"
                           y3="6.21284"
                           yFract="0.72325161"
                           z3="6.72435"
                           zFract="0.78279771"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.22016"
                           xFract="0.25845415"
                           y3="6.18488"
                           yFract="0.71999672"
                           z3="6.38354"
                           zFract="0.7431232"/>
                     <atom elementType="O"
                           id="a41"
                           x3="8.00119"
                           xFract="0.93143772"
                           y3="4.22933"
                           yFract="0.49234645"
                           z3="8.09505"
                           zFract="0.94236419"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57881"
                           xFract="0.18379306"
                           y3="6.07181"
                           yFract="0.70683397"
                           z3="2.12402"
                           zFract="0.24726226"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.90533"
                           xFract="0.10539164"
                           y3="0.27824"
                           yFract="0.03239059"
                           z3="4.18617"
                           zFract="0.48732209"/>
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                           id="a44"
                           x3="2.03606"
                           xFract="0.23702263"
                           y3="1.88341"
                           yFract="0.21925228"
                           z3="6.82958"
                           zFract="0.79504779"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.40185"
                           xFract="0.97807951"
                           y3="8.53121"
                           yFract="0.99313862"
                           z3="0.00264"
                           zFract="0.00030733"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.02236"
                           xFract="0.23542778"
                           y3="2.97314"
                           yFract="0.34611036"
                           z3="1.59203"
                           zFract="0.18533203"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.21015"
                           xFract="0.72293846"
                           y3="1.73694"
                           yFract="0.20220135"
                           z3="5.67749"
                           zFract="0.66093023"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71341"
                           xFract="0.54869937"
                           y3="4.56514"
                           yFract="0.5314389"
                           z3="3.9796"
                           zFract="0.46327478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4O1O4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8205"
                           xFract="0.21192877"
                           y3="2.11468"
                           yFract="0.24617497"
                           z3="3.26462"
                           zFract="0.38004225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.45048"
                           xFract="0.63450345"
                           y3="5.70582"
                           yFract="0.66422819"
                           z3="2.8110"
                           zFract="0.32723525"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45803"
                           xFract="0.86820716"
                           y3="5.73333"
                           yFract="0.6674307"
                           z3="0.77211"
                           zFract="0.08988318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55689"
                           xFract="0.87971569"
                           y3="3.46949"
                           yFract="0.40389165"
                           z3="2.9695"
                           zFract="0.34568662"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.9487"
                           xFract="0.69250244"
                           y3="2.97966"
                           yFract="0.34686937"
                           z3="0.17958"
                           zFract="0.02090534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.03165"
                           xFract="0.93498364"
                           y3="0.92548"
                           yFract="0.10773735"
                           z3="1.52392"
                           zFract="0.17740318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.08325"
                           xFract="0.70816573"
                           y3="0.61891"
                           yFract="0.0720488"
                           z3="3.7593"
                           zFract="0.43762913"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.38861"
                           xFract="0.62730102"
                           y3="7.51691"
                           yFract="0.87506153"
                           z3="1.28629"
                           zFract="0.1497401"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92483"
                           xFract="0.92254847"
                           y3="7.83173"
                           yFract="0.91171048"
                           z3="3.66129"
                           zFract="0.42621955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11269"
                           xFract="0.36235571"
                           y3="6.86373"
                           yFract="0.79902327"
                           z3="7.97004"
                           zFract="0.92781148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.05782"
                           xFract="0.12314336"
                           y3="6.8130"
                           yFract="0.79311767"
                           z3="5.03784"
                           zFract="0.58646704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74423"
                           xFract="0.3194624"
                           y3="5.11149"
                           yFract="0.59504081"
                           z3="4.48651"
                           zFract="0.52228539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.81264"
                           xFract="0.09460137"
                           y3="5.2979"
                           yFract="0.61674125"
                           z3="7.09662"
                           zFract="0.82613456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24313"
                           xFract="0.84319014"
                           y3="3.36172"
                           yFract="0.39134589"
                           z3="6.35251"
                           zFract="0.73951093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65366"
                           xFract="0.54174372"
                           y3="3.3222"
                           yFract="0.38674527"
                           z3="5.65715"
                           zFract="0.6585624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9525"
                           xFract="0.34370761"
                           y3="7.14149"
                           yFract="0.83135798"
                           z3="3.21718"
                           zFract="0.37451964"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.83836"
                           xFract="0.0975955"
                           y3="7.19053"
                           yFract="0.83706685"
                           z3="0.93029"
                           zFract="0.10829729"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32953"
                           xFract="0.38759857"
                           y3="4.39818"
                           yFract="0.51200268"
                           z3="1.75427"
                           zFract="0.20421878"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.44925"
                           xFract="0.05229827"
                           y3="5.01628"
                           yFract="0.58395719"
                           z3="3.33605"
                           zFract="0.38835758"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3410"
                           xFract="0.62175862"
                           y3="5.49133"
                           yFract="0.6392589"
                           z3="8.3353"
                           zFract="0.97033227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.45328"
                           xFract="0.8676542"
                           y3="5.63748"
                           yFract="0.65627257"
                           z3="5.64298"
                           zFract="0.65691284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63458"
                           xFract="0.30669778"
                           y3="3.88435"
                           yFract="0.4521865"
                           z3="7.09737"
                           zFract="0.82622187"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34325"
                           xFract="0.15637095"
                           y3="3.05676"
                           yFract="0.35584476"
                           z3="5.4472"
                           zFract="0.63412162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94256"
                           xFract="0.34255047"
                           y3="1.23459"
                           yFract="0.14372158"
                           z3="5.19656"
                           zFract="0.60494402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2807"
                           xFract="0.14908936"
                           y3="1.05629"
                           yFract="0.12296525"
                           z3="8.29935"
                           zFract="0.96614724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60968"
                           xFract="0.65303631"
                           y3="8.12113"
                           yFract="0.94540023"
                           z3="6.24811"
                           zFract="0.72735747"/>
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                           id="a27"
                           x3="7.46026"
                           xFract="0.86846676"
                           y3="7.56196"
                           yFract="0.8803059"
                           z3="7.34684"
                           zFract="0.85526327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="3.9985"
                           xFract="0.46547498"
                           y3="2.94471"
                           yFract="0.34280076"
                           z3="3.39259"
                           zFract="0.39493954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.33335"
                           xFract="0.03880607"
                           y3="3.19833"
                           yFract="0.37232527"
                           z3="0.77324"
                           zFract="0.09001472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92209"
                           xFract="0.34016751"
                           y3="1.33603"
                           yFract="0.15553046"
                           z3="1.39346"
                           zFract="0.16221602"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32665"
                           xFract="0.6200881"
                           y3="1.2576"
                           yFract="0.14640023"
                           z3="7.62422"
                           zFract="0.88755374"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1608"
                           xFract="0.95001831"
                           y3="1.46351"
                           yFract="0.17037071"
                           z3="4.62396"
                           zFract="0.53828628"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.07561"
                           xFract="0.82368873"
                           y3="6.82928"
                           yFract="0.79501287"
                           z3="2.31712"
                           zFract="0.2697415"/>
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                           id="a34"
                           x3="4.22804"
                           xFract="0.49219628"
                           y3="4.0657"
                           yFract="0.47329789"
                           z3="8.49556"
                           zFract="0.98898852"/>
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                           id="a35"
                           x3="4.13753"
                           xFract="0.48165979"
                           y3="8.48363"
                           yFract="0.98759972"
                           z3="4.74335"
                           zFract="0.55218475"/>
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                           id="a36"
                           x3="8.16453"
                           xFract="0.95045252"
                           y3="4.05132"
                           yFract="0.47162388"
                           z3="4.91167"
                           zFract="0.57177929"/>
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                           id="a37"
                           x3="3.91311"
                           xFract="0.45553452"
                           y3="8.36189"
                           yFract="0.97342767"
                           z3="0.38608"
                           zFract="0.0449445"/>
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                           x3="6.66084"
                           xFract="0.77540436"
                           y3="1.99687"
                           yFract="0.23246043"
                           z3="2.12912"
                           zFract="0.24785597"/>
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                           id="a39"
                           x3="6.14217"
                           xFract="0.71502474"
                           y3="6.2207"
                           yFract="0.72416661"
                           z3="6.72249"
                           zFract="0.78258119"/>
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                           x3="2.23183"
                           xFract="0.25981268"
                           y3="6.18222"
                           yFract="0.71968706"
                           z3="6.37688"
                           zFract="0.7423479"/>
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                           id="a41"
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                           xFract="0.93016184"
                           y3="4.22681"
                           yFract="0.49205309"
                           z3="8.08754"
                           zFract="0.94148993"/>
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                           x3="1.57609"
                           xFract="0.18347642"
                           y3="6.06674"
                           yFract="0.70624376"
                           z3="2.12693"
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                           x3="0.91183"
                           xFract="0.10614832"
                           y3="0.26865"
                           yFract="0.03127419"
                           z3="4.17469"
                           zFract="0.48598568"/>
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                           x3="2.03796"
                           xFract="0.23724381"
                           y3="1.88446"
                           yFract="0.21937451"
                           z3="6.82548"
                           zFract="0.7945705"/>
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                           xFract="0.98002709"
                           y3="8.53719"
                           yFract="0.99383477"
                           z3="8.58987"
                           zFract="0.99996737"/>
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                           x3="2.01378"
                           xFract="0.23442896"
                           y3="2.98171"
                           yFract="0.34710801"
                           z3="1.58737"
                           zFract="0.18478955"/>
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                           x3="6.21644"
                           xFract="0.72367069"
                           y3="1.73203"
                           yFract="0.20162977"
                           z3="5.66976"
                           zFract="0.66003036"/>
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                           x3="4.71486"
                           xFract="0.54886816"
                           y3="4.57153"
                           yFract="0.53218277"
                           z3="3.98947"
                           zFract="0.46442377"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a41" order="S"/>
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                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4O1O4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8210"
                           xFract="0.21198698"
                           y3="2.12089"
                           yFract="0.24689789"
                           z3="3.26532"
                           zFract="0.38012373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.45354"
                           xFract="0.63485967"
                           y3="5.69773"
                           yFract="0.66328642"
                           z3="2.8173"
                           zFract="0.32796865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45901"
                           xFract="0.86832125"
                           y3="5.73666"
                           yFract="0.66781835"
                           z3="0.77205"
                           zFract="0.08987619"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.5584"
                           xFract="0.87989148"
                           y3="3.47194"
                           yFract="0.40417686"
                           z3="2.97134"
                           zFract="0.34590082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.95394"
                           xFract="0.69311244"
                           y3="2.98007"
                           yFract="0.3469171"
                           z3="0.17322"
                           zFract="0.02016496"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.03646"
                           xFract="0.93554359"
                           y3="0.9213"
                           yFract="0.10725074"
                           z3="1.52611"
                           zFract="0.17765813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.08807"
                           xFract="0.70872683"
                           y3="0.61612"
                           yFract="0.07172401"
                           z3="3.76338"
                           zFract="0.43810409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.39196"
                           xFract="0.627691"
                           y3="7.52772"
                           yFract="0.87631994"
                           z3="1.28279"
                           zFract="0.14933266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92154"
                           xFract="0.92216547"
                           y3="7.84582"
                           yFract="0.91335073"
                           z3="3.65664"
                           zFract="0.42567823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11283"
                           xFract="0.36237201"
                           y3="6.86091"
                           yFract="0.79869499"
                           z3="7.97737"
                           zFract="0.92866478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.06736"
                           xFract="0.12425394"
                           y3="6.81354"
                           yFract="0.79318054"
                           z3="5.04359"
                           zFract="0.58713641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74568"
                           xFract="0.3196312"
                           y3="5.10116"
                           yFract="0.59383827"
                           z3="4.47874"
                           zFract="0.52138087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.80709"
                           xFract="0.09395528"
                           y3="5.29423"
                           yFract="0.61631401"
                           z3="7.09884"
                           zFract="0.82639299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23402"
                           xFract="0.84212962"
                           y3="3.36477"
                           yFract="0.39170095"
                           z3="6.3511"
                           zFract="0.73934679"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.64718"
                           xFract="0.54098937"
                           y3="3.32444"
                           yFract="0.38700604"
                           z3="5.6598"
                           zFract="0.6588709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95127"
                           xFract="0.34356442"
                           y3="7.13911"
                           yFract="0.83108092"
                           z3="3.21521"
                           zFract="0.37429031"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.83408"
                           xFract="0.09709725"
                           y3="7.18885"
                           yFract="0.83687127"
                           z3="0.9266"
                           zFract="0.10786773"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33167"
                           xFract="0.3878477"
                           y3="4.3878"
                           yFract="0.51079432"
                           z3="1.75564"
                           zFract="0.20437826"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.44347"
                           xFract="0.05162541"
                           y3="5.00978"
                           yFract="0.58320051"
                           z3="3.33517"
                           zFract="0.38825514"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33698"
                           xFract="0.62129064"
                           y3="5.49647"
                           yFract="0.63985726"
                           z3="8.33784"
                           zFract="0.97062796"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.44499"
                           xFract="0.86668915"
                           y3="5.64033"
                           yFract="0.65660435"
                           z3="5.63903"
                           zFract="0.65645301"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63511"
                           xFract="0.30675948"
                           y3="3.88965"
                           yFract="0.45280349"
                           z3="7.0967"
                           zFract="0.82614387"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34516"
                           xFract="0.1565933"
                           y3="3.06071"
                           yFract="0.35630459"
                           z3="5.44534"
                           zFract="0.63390509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94121"
                           xFract="0.34239331"
                           y3="1.23641"
                           yFract="0.14393345"
                           z3="5.20355"
                           zFract="0.60575774"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27723"
                           xFract="0.14868541"
                           y3="1.05644"
                           yFract="0.12298271"
                           z3="8.29711"
                           zFract="0.96588648"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61149"
                           xFract="0.65324701"
                           y3="8.11717"
                           yFract="0.94493923"
                           z3="6.25208"
                           zFract="0.72781963"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46038"
                           xFract="0.86848073"
                           y3="7.56144"
                           yFract="0.88024537"
                           z3="7.35021"
                           zFract="0.85565558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.00531"
                           xFract="0.46626775"
                           y3="2.93667"
                           yFract="0.3418648"
                           z3="3.39282"
                           zFract="0.39496632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.32957"
                           xFract="0.03836603"
                           y3="3.19693"
                           yFract="0.37216229"
                           z3="0.77114"
                           zFract="0.08977026"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.92597"
                           xFract="0.34061919"
                           y3="1.34203"
                           yFract="0.15622893"
                           z3="1.40239"
                           zFract="0.16325558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32493"
                           xFract="0.61988788"
                           y3="1.26134"
                           yFract="0.14683562"
                           z3="7.62618"
                           zFract="0.88778191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.16274"
                           xFract="0.95024415"
                           y3="1.45546"
                           yFract="0.16943359"
                           z3="4.61111"
                           zFract="0.53679038"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.07573"
                           xFract="0.8237027"
                           y3="6.82632"
                           yFract="0.79466829"
                           z3="2.31504"
                           zFract="0.26949936"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22765"
                           xFract="0.49215088"
                           y3="4.0648"
                           yFract="0.47319312"
                           z3="8.48379"
                           zFract="0.98761835"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13348"
                           xFract="0.48118832"
                           y3="8.48614"
                           yFract="0.98789191"
                           z3="4.75355"
                           zFract="0.55337216"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15903"
                           xFract="0.94981226"
                           y3="4.05461"
                           yFract="0.47200688"
                           z3="4.91469"
                           zFract="0.57213085"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9107"
                           xFract="0.45525397"
                           y3="8.36493"
                           yFract="0.97378157"
                           z3="0.3866"
                           zFract="0.04500503"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.66863"
                           xFract="0.77631122"
                           y3="1.99691"
                           yFract="0.23246508"
                           z3="2.12798"
                           zFract="0.24772326"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13762"
                           xFract="0.71449507"
                           y3="6.22972"
                           yFract="0.72521665"
                           z3="6.7209"
                           zFract="0.78239609"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.24415"
                           xFract="0.26124689"
                           y3="6.17941"
                           yFract="0.71935994"
                           z3="6.3705"
                           zFract="0.74160519"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.97941"
                           xFract="0.92890226"
                           y3="4.22475"
                           yFract="0.49181328"
                           z3="8.07997"
                           zFract="0.94060869"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57404"
                           xFract="0.18323777"
                           y3="6.06136"
                           yFract="0.70561746"
                           z3="2.13028"
                           zFract="0.24799101"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.91841"
                           xFract="0.10691431"
                           y3="0.2587"
                           yFract="0.03011589"
                           z3="4.16325"
                           zFract="0.48465392"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.04015"
                           xFract="0.23749876"
                           y3="1.88607"
                           yFract="0.21956193"
                           z3="6.82107"
                           zFract="0.79405712"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.4356"
                           xFract="0.98200843"
                           y3="8.5426"
                           yFract="0.99446456"
                           z3="8.58683"
                           zFract="0.99961348"/>
                     <atom elementType="O"
                           id="a46"
                           x3="2.00518"
                           xFract="0.23342781"
                           y3="2.99014"
                           yFract="0.34808937"
                           z3="1.58269"
                           zFract="0.18424474"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.2228"
                           xFract="0.72441108"
                           y3="1.72731"
                           yFract="0.2010803"
                           z3="5.66231"
                           zFract="0.65916309"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71595"
                           xFract="0.54899505"
                           y3="4.57766"
                           yFract="0.53289638"
                           z3="4.00006"
                           zFract="0.46565658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4O1O4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.82127"
                           xFract="0.21201841"
                           y3="2.12702"
                           yFract="0.2476115"
                           z3="3.26612"
                           zFract="0.38021686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.45672"
                           xFract="0.63522987"
                           y3="5.68973"
                           yFract="0.66235512"
                           z3="2.82352"
                           zFract="0.32869274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46005"
                           xFract="0.86844232"
                           y3="5.73982"
                           yFract="0.66818622"
                           z3="0.77201"
                           zFract="0.08987154"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55968"
                           xFract="0.88004048"
                           y3="3.47412"
                           yFract="0.40443064"
                           z3="2.97317"
                           zFract="0.34611385"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.9592"
                           xFract="0.69372477"
                           y3="2.98074"
                           yFract="0.34699509"
                           z3="0.16715"
                           zFract="0.01945833"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.04116"
                           xFract="0.93609073"
                           y3="0.91717"
                           yFract="0.10676996"
                           z3="1.52831"
                           zFract="0.17791423"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.09254"
                           xFract="0.7092472"
                           y3="0.61349"
                           yFract="0.07141784"
                           z3="3.76744"
                           zFract="0.43857673"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.39531"
                           xFract="0.62808098"
                           y3="7.5386"
                           yFract="0.87758651"
                           z3="1.2793"
                           zFract="0.14892638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91842"
                           xFract="0.92180227"
                           y3="7.85973"
                           yFract="0.91497002"
                           z3="3.65193"
                           zFract="0.42512993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11297"
                           xFract="0.36238831"
                           y3="6.85825"
                           yFract="0.79838533"
                           z3="7.98467"
                           zFract="0.92951459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.07685"
                           xFract="0.12535869"
                           y3="6.81425"
                           yFract="0.79326319"
                           z3="5.04929"
                           zFract="0.58779996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.74724"
                           xFract="0.3198128"
                           y3="5.09075"
                           yFract="0.59262642"
                           z3="4.47108"
                           zFract="0.52048915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.8014"
                           xFract="0.0932929"
                           y3="5.29057"
                           yFract="0.61588795"
                           z3="7.10127"
                           zFract="0.82667588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22473"
                           xFract="0.84104815"
                           y3="3.36753"
                           yFract="0.39202225"
                           z3="6.35002"
                           zFract="0.73922106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6408"
                           xFract="0.54024666"
                           y3="3.32662"
                           yFract="0.38725981"
                           z3="5.66248"
                           zFract="0.65918288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95006"
                           xFract="0.34342356"
                           y3="7.13683"
                           yFract="0.8308155"
                           z3="3.21326"
                           zFract="0.3740633"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.82983"
                           xFract="0.0966025"
                           y3="7.18727"
                           yFract="0.83668734"
                           z3="0.92288"
                           zFract="0.10743467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3338"
                           xFract="0.38809566"
                           y3="4.37764"
                           yFract="0.50961157"
                           z3="1.75683"
                           zFract="0.20451679"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.43798"
                           xFract="0.0509863"
                           y3="5.00356"
                           yFract="0.58247642"
                           z3="3.33437"
                           zFract="0.38816201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33295"
                           xFract="0.6208215"
                           y3="5.50168"
                           yFract="0.64046377"
                           z3="8.34026"
                           zFract="0.97090967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.43673"
                           xFract="0.86572758"
                           y3="5.64323"
                           yFract="0.65694194"
                           z3="5.63492"
                           zFract="0.65597455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63592"
                           xFract="0.30685377"
                           y3="3.89487"
                           yFract="0.45341116"
                           z3="7.09621"
                           zFract="0.82608683"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34689"
                           xFract="0.1567947"
                           y3="3.0647"
                           yFract="0.35676908"
                           z3="5.44343"
                           zFract="0.63368274"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93999"
                           xFract="0.34225129"
                           y3="1.23814"
                           yFract="0.14413485"
                           z3="5.21064"
                           zFract="0.6065831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2738"
                           xFract="0.14828611"
                           y3="1.05661"
                           yFract="0.1230025"
                           z3="8.29472"
                           zFract="0.96560825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61305"
                           xFract="0.65342862"
                           y3="8.11313"
                           yFract="0.94446893"
                           z3="6.25567"
                           zFract="0.72823755"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4606"
                           xFract="0.86850634"
                           y3="7.56079"
                           yFract="0.8801697"
                           z3="7.3537"
                           zFract="0.85606186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01219"
                           xFract="0.46706866"
                           y3="2.92851"
                           yFract="0.34091487"
                           z3="3.39311"
                           zFract="0.39500007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.32582"
                           xFract="0.03792949"
                           y3="3.19561"
                           yFract="0.37200863"
                           z3="0.76901"
                           zFract="0.0895223"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.93009"
                           xFract="0.34109881"
                           y3="1.34781"
                           yFract="0.1569018"
                           z3="1.41111"
                           zFract="0.1642707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32308"
                           xFract="0.61967251"
                           y3="1.26493"
                           yFract="0.14725354"
                           z3="7.62805"
                           zFract="0.8879996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.16459"
                           xFract="0.95045951"
                           y3="1.44749"
                           yFract="0.16850578"
                           z3="4.59846"
                           zFract="0.53531776"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.07473"
                           xFract="0.82358629"
                           y3="6.82316"
                           yFract="0.79430042"
                           z3="2.31265"
                           zFract="0.26922113"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22694"
                           xFract="0.49206823"
                           y3="4.06327"
                           yFract="0.47301501"
                           z3="8.47221"
                           zFract="0.98627029"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12985"
                           xFract="0.48076575"
                           y3="8.48827"
                           yFract="0.98813987"
                           z3="4.76305"
                           zFract="0.55447808"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15433"
                           xFract="0.94926512"
                           y3="4.05811"
                           yFract="0.47241432"
                           z3="4.9160"
                           zFract="0.57228335"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90848"
                           xFract="0.45499553"
                           y3="8.36826"
                           yFract="0.97416922"
                           z3="0.38734"
                           zFract="0.04509118"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.6758"
                           xFract="0.77714589"
                           y3="1.99729"
                           yFract="0.23250932"
                           z3="2.12696"
                           zFract="0.24760452"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13269"
                           xFract="0.71392115"
                           y3="6.23986"
                           yFract="0.72639707"
                           z3="6.71961"
                           zFract="0.78224592"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.25701"
                           xFract="0.26274395"
                           y3="6.17638"
                           yFract="0.71900721"
                           z3="6.3645"
                           zFract="0.74090671"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.96873"
                           xFract="0.92765898"
                           y3="4.22313"
                           yFract="0.49162469"
                           z3="8.0724"
                           zFract="0.93972745"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57264"
                           xFract="0.1830748"
                           y3="6.05574"
                           yFract="0.70496322"
                           z3="2.13402"
                           zFract="0.24842639"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.92507"
                           xFract="0.10768962"
                           y3="0.24842"
                           yFract="0.02891917"
                           z3="4.15187"
                           zFract="0.48332915"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.04262"
                           xFract="0.23778629"
                           y3="1.88823"
                           yFract="0.21981338"
                           z3="6.81641"
                           zFract="0.79351464"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.45275"
                           xFract="0.9840049"
                           y3="8.54738"
                           yFract="0.99502101"
                           z3="8.58365"
                           zFract="0.99924329"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.99658"
                           xFract="0.23242667"
                           y3="2.99838"
                           yFract="0.34904861"
                           z3="1.57801"
                           zFract="0.18369993"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.22925"
                           xFract="0.72516194"
                           y3="1.72281"
                           yFract="0.20055644"
                           z3="5.65514"
                           zFract="0.65832841"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71665"
                           xFract="0.54907654"
                           y3="4.58345"
                           yFract="0.53357041"
                           z3="4.01138"
                           zFract="0.46697437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4O1O4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.82133"
                           xFract="0.21202539"
                           y3="2.13307"
                           yFract="0.2483158"
                           z3="3.2670"
                           zFract="0.38031931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.46005"
                           xFract="0.63561752"
                           y3="5.68184"
                           yFract="0.66143662"
                           z3="2.82966"
                           zFract="0.32940751"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46115"
                           xFract="0.86857037"
                           y3="5.74281"
                           yFract="0.66853429"
                           z3="0.7720"
                           zFract="0.08987037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56071"
                           xFract="0.88016039"
                           y3="3.47599"
                           yFract="0.40464833"
                           z3="2.97498"
                           zFract="0.34632456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.96447"
                           xFract="0.69433826"
                           y3="2.98168"
                           yFract="0.34710452"
                           z3="0.16136"
                           zFract="0.0187843"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.04578"
                           xFract="0.93662855"
                           y3="0.91308"
                           yFract="0.10629383"
                           z3="1.53054"
                           zFract="0.17817383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.09665"
                           xFract="0.70972565"
                           y3="0.6110"
                           yFract="0.07112798"
                           z3="3.77146"
                           zFract="0.43904471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.39866"
                           xFract="0.62847096"
                           y3="7.54955"
                           yFract="0.87886123"
                           z3="1.27583"
                           zFract="0.14852243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91548"
                           xFract="0.92146002"
                           y3="7.87344"
                           yFract="0.91656604"
                           z3="3.64714"
                           zFract="0.42457232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11309"
                           xFract="0.36240227"
                           y3="6.85572"
                           yFract="0.79809081"
                           z3="7.99191"
                           zFract="0.93035742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.08626"
                           xFract="0.12645413"
                           y3="6.81516"
                           yFract="0.79336912"
                           z3="5.05493"
                           zFract="0.58845653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.7489"
                           xFract="0.32000604"
                           y3="5.08027"
                           yFract="0.59140642"
                           z3="4.46353"
                           zFract="0.51961023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.79559"
                           xFract="0.09261654"
                           y3="5.28693"
                           yFract="0.6154642"
                           z3="7.10388"
                           zFract="0.82697971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21525"
                           xFract="0.83994456"
                           y3="3.36999"
                           yFract="0.39230862"
                           z3="6.34925"
                           zFract="0.73913142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.63452"
                           xFract="0.53951559"
                           y3="3.32873"
                           yFract="0.38750544"
                           z3="5.66519"
                           zFract="0.65949836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94887"
                           xFract="0.34328503"
                           y3="7.13465"
                           yFract="0.83056172"
                           z3="3.21131"
                           zFract="0.3738363"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.82564"
                           xFract="0.09611473"
                           y3="7.18579"
                           yFract="0.83651505"
                           z3="0.91914"
                           zFract="0.10699929"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33592"
                           xFract="0.38834245"
                           y3="4.36771"
                           yFract="0.5084556"
                           z3="1.75784"
                           zFract="0.20463437"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.43279"
                           xFract="0.05038212"
                           y3="4.99766"
                           yFract="0.58178959"
                           z3="3.33365"
                           zFract="0.38807819"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32889"
                           xFract="0.62034887"
                           y3="5.50695"
                           yFract="0.64107726"
                           z3="8.34257"
                           zFract="0.97117859"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.42852"
                           xFract="0.86477183"
                           y3="5.6462"
                           yFract="0.65728769"
                           z3="5.63068"
                           zFract="0.65548097"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.6370"
                           xFract="0.3069795"
                           y3="3.89999"
                           yFract="0.45400719"
                           z3="7.0959"
                           zFract="0.82605074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34845"
                           xFract="0.1569763"
                           y3="3.06873"
                           yFract="0.35723822"
                           z3="5.44145"
                           zFract="0.63345225"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.9389"
                           xFract="0.3421244"
                           y3="1.23978"
                           yFract="0.14432576"
                           z3="5.21781"
                           zFract="0.60741778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27045"
                           xFract="0.14789613"
                           y3="1.05685"
                           yFract="0.12303044"
                           z3="8.29216"
                           zFract="0.96531024"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61438"
                           xFract="0.65358344"
                           y3="8.10901"
                           yFract="0.94398931"
                           z3="6.25885"
                           zFract="0.72860774"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46092"
                           xFract="0.8685436"
                           y3="7.56002"
                           yFract="0.88008006"
                           z3="7.35732"
                           zFract="0.85648327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.01914"
                           xFract="0.46787773"
                           y3="2.92024"
                           yFract="0.33995214"
                           z3="3.39346"
                           zFract="0.39504082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.32209"
                           xFract="0.03749527"
                           y3="3.19437"
                           yFract="0.37186427"
                           z3="0.76684"
                           zFract="0.08926968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.93442"
                           xFract="0.34160287"
                           y3="1.35338"
                           yFract="0.15755021"
                           z3="1.4196"
                           zFract="0.16525904"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32108"
                           xFract="0.61943969"
                           y3="1.26836"
                           yFract="0.14765283"
                           z3="7.62981"
                           zFract="0.88820449"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.16639"
                           xFract="0.95066905"
                           y3="1.4396"
                           yFract="0.16758729"
                           z3="4.5860"
                           zFract="0.53386726"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.0726"
                           xFract="0.82333833"
                           y3="6.81982"
                           yFract="0.79391161"
                           z3="2.30999"
                           zFract="0.26891148"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22593"
                           xFract="0.49195065"
                           y3="4.06115"
                           yFract="0.47276821"
                           z3="8.46082"
                           zFract="0.98494435"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12666"
                           xFract="0.48039439"
                           y3="8.49001"
                           yFract="0.98834243"
                           z3="4.77184"
                           zFract="0.55550134"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15043"
                           xFract="0.94881111"
                           y3="4.06184"
                           yFract="0.47284854"
                           z3="4.91561"
                           zFract="0.57223795"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90646"
                           xFract="0.45476038"
                           y3="8.37188"
                           yFract="0.97459063"
                           z3="0.3883"
                           zFract="0.04520293"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.68234"
                           xFract="0.77790723"
                           y3="1.99802"
                           yFract="0.2325943"
                           z3="2.12605"
                           zFract="0.24749858"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.12741"
                           xFract="0.7133065"
                           y3="6.25107"
                           yFract="0.72770205"
                           z3="6.71862"
                           zFract="0.78213067"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.27032"
                           xFract="0.2642934"
                           y3="6.17306"
                           yFract="0.71862072"
                           z3="6.35897"
                           zFract="0.74026295"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.95821"
                           xFract="0.92643432"
                           y3="4.22194"
                           yFract="0.49148616"
                           z3="8.06486"
                           zFract="0.9388497"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57183"
                           xFract="0.1829805"
                           y3="6.0499"
                           yFract="0.70428337"
                           z3="2.1381"
                           zFract="0.24890135"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.93181"
                           xFract="0.10847424"
                           y3="0.23784"
                           yFract="0.02768752"
                           z3="4.14057"
                           zFract="0.48201369"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.04531"
                           xFract="0.23809944"
                           y3="1.89096"
                           yFract="0.22013119"
                           z3="6.81155"
                           zFract="0.79294888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.46986"
                           xFract="0.98599672"
                           y3="8.55141"
                           yFract="0.99549015"
                           z3="8.58034"
                           zFract="0.99885796"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.98801"
                           xFract="0.23142901"
                           y3="3.00639"
                           yFract="0.34998107"
                           z3="1.57335"
                           zFract="0.18315745"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.2358"
                           xFract="0.72592444"
                           y3="1.7185"
                           yFract="0.20005471"
                           z3="5.64824"
                           zFract="0.65752517"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71695"
                           xFract="0.54911147"
                           y3="4.58883"
                           yFract="0.53419671"
                           z3="4.02343"
                           zFract="0.46837714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4O1O4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.82119"
                           xFract="0.2120091"
                           y3="2.13905"
                           yFract="0.24901194"
                           z3="3.26797"
                           zFract="0.38043223"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.46351"
                           xFract="0.63602031"
                           y3="5.67406"
                           yFract="0.66053094"
                           z3="2.8357"
                           zFract="0.33011064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46231"
                           xFract="0.86870541"
                           y3="5.74562"
                           yFract="0.66886141"
                           z3="0.77199"
                           zFract="0.08986921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56148"
                           xFract="0.88025003"
                           y3="3.47756"
                           yFract="0.4048311"
                           z3="2.97677"
                           zFract="0.34653294"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.96978"
                           xFract="0.69495641"
                           y3="2.98288"
                           yFract="0.34724422"
                           z3="0.15584"
                           zFract="0.01814171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.0503"
                           xFract="0.93715474"
                           y3="0.90903"
                           yFract="0.10582236"
                           z3="1.53279"
                           zFract="0.17843576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10039"
                           xFract="0.71016103"
                           y3="0.60868"
                           yFract="0.0708579"
                           z3="3.77546"
                           zFract="0.43951036"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.4020"
                           xFract="0.62885978"
                           y3="7.56057"
                           yFract="0.88014409"
                           z3="1.27237"
                           zFract="0.14811964"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91272"
                           xFract="0.92113872"
                           y3="7.8869"
                           yFract="0.91813295"
                           z3="3.64227"
                           zFract="0.42400539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1132"
                           xFract="0.36241508"
                           y3="6.85333"
                           yFract="0.79781259"
                           z3="7.99911"
                           zFract="0.93119558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.0956"
                           xFract="0.12754142"
                           y3="6.81625"
                           yFract="0.79349601"
                           z3="5.0605"
                           zFract="0.58910494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75066"
                           xFract="0.32021093"
                           y3="5.06971"
                           yFract="0.5901771"
                           z3="4.45608"
                           zFract="0.51874296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.78966"
                           xFract="0.09192621"
                           y3="5.28333"
                           yFract="0.61504512"
                           z3="7.10666"
                           zFract="0.82730334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20558"
                           xFract="0.83881885"
                           y3="3.37216"
                           yFract="0.39256124"
                           z3="6.3488"
                           zFract="0.73907904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.62836"
                           xFract="0.53879849"
                           y3="3.33078"
                           yFract="0.38774409"
                           z3="5.66794"
                           zFract="0.65981849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94769"
                           xFract="0.34314766"
                           y3="7.13256"
                           yFract="0.83031842"
                           z3="3.20936"
                           zFract="0.3736093"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.82152"
                           xFract="0.09563511"
                           y3="7.18438"
                           yFract="0.83635091"
                           z3="0.9154"
                           zFract="0.10656391"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33804"
                           xFract="0.38858924"
                           y3="4.35801"
                           yFract="0.5073264"
                           z3="1.75868"
                           zFract="0.20473216"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.42792"
                           xFract="0.04981519"
                           y3="4.99206"
                           yFract="0.58113768"
                           z3="3.33301"
                           zFract="0.38800369"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32481"
                           xFract="0.61987391"
                           y3="5.51228"
                           yFract="0.64169774"
                           z3="8.34478"
                           zFract="0.97143586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.42034"
                           xFract="0.86381958"
                           y3="5.64924"
                           yFract="0.65764158"
                           z3="5.62631"
                           zFract="0.65497224"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63835"
                           xFract="0.30713665"
                           y3="3.90504"
                           yFract="0.45459507"
                           z3="7.09577"
                           zFract="0.82603561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34981"
                           xFract="0.15713462"
                           y3="3.07279"
                           yFract="0.35771086"
                           z3="5.43942"
                           zFract="0.63321593"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93795"
                           xFract="0.34201381"
                           y3="1.24133"
                           yFract="0.1445062"
                           z3="5.22506"
                           zFract="0.60826177"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26723"
                           xFract="0.14752128"
                           y3="1.05718"
                           yFract="0.12306886"
                           z3="8.28944"
                           zFract="0.9649936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61546"
                           xFract="0.65370917"
                           y3="8.10482"
                           yFract="0.94350154"
                           z3="6.26165"
                           zFract="0.7289337"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46135"
                           xFract="0.86859365"
                           y3="7.55913"
                           yFract="0.87997646"
                           z3="7.36108"
                           zFract="0.85692098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.02616"
                           xFract="0.46869494"
                           y3="2.91186"
                           yFract="0.33897661"
                           z3="3.39387"
                           zFract="0.39508855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.31836"
                           xFract="0.03706105"
                           y3="3.19323"
                           yFract="0.37173156"
                           z3="0.76462"
                           zFract="0.08901125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.93898"
                           xFract="0.34213371"
                           y3="1.35875"
                           yFract="0.15817535"
                           z3="1.42787"
                           zFract="0.16622177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31894"
                           xFract="0.61919057"
                           y3="1.27162"
                           yFract="0.14803233"
                           z3="7.63147"
                           zFract="0.88839773"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.16814"
                           xFract="0.95087277"
                           y3="1.43182"
                           yFract="0.1666816"
                           z3="4.57375"
                           zFract="0.53244121"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.06936"
                           xFract="0.82296116"
                           y3="6.81636"
                           yFract="0.79350882"
                           z3="2.3071"
                           zFract="0.26857505"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22464"
                           xFract="0.49180048"
                           y3="4.05844"
                           yFract="0.47245274"
                           z3="8.44964"
                           zFract="0.98364286"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12392"
                           xFract="0.48007542"
                           y3="8.49139"
                           yFract="0.98850308"
                           z3="4.77991"
                           zFract="0.55644079"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14734"
                           xFract="0.94845139"
                           y3="4.06577"
                           yFract="0.47330604"
                           z3="4.91357"
                           zFract="0.57200047"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90464"
                           xFract="0.45454851"
                           y3="8.37578"
                           yFract="0.97504464"
                           z3="0.38948"
                           zFract="0.0453403"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.68825"
                           xFract="0.77859523"
                           y3="1.99908"
                           yFract="0.2327177"
                           z3="2.12523"
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                           y3="6.26329"
                           yFract="0.72912461"
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                           xFract="0.26588708"
                           y3="6.16939"
                           yFract="0.71819349"
                           z3="6.35397"
                           zFract="0.73968089"/>
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                           x3="7.94787"
                           xFract="0.92523061"
                           y3="4.22118"
                           yFract="0.49139769"
                           z3="8.05742"
                           zFract="0.93798359"/>
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                           y3="6.04391"
                           yFract="0.70358606"
                           z3="2.14247"
                           zFract="0.24941007"/>
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                           yFract="0.02642212"
                           z3="4.12936"
                           zFract="0.4807087"/>
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                           x3="2.04819"
                           xFract="0.23843471"
                           y3="1.89425"
                           yFract="0.22051419"
                           z3="6.80657"
                           zFract="0.79236914"/>
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                           x3="8.48676"
                           xFract="0.98796409"
                           y3="8.55461"
                           yFract="0.99586267"
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                           zFract="0.99845634"/>
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                           x3="1.97951"
                           xFract="0.23043951"
                           y3="3.01411"
                           yFract="0.35087978"
                           z3="1.56872"
                           zFract="0.18261846"/>
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                           id="a47"
                           x3="6.24244"
                           xFract="0.72669742"
                           y3="1.7144"
                           yFract="0.19957742"
                           z3="5.64159"
                           zFract="0.65675103"/>
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                           id="a48"
                           x3="4.71681"
                           xFract="0.54909517"
                           y3="4.59373"
                           yFract="0.53476713"
                           z3="4.03618"
                           zFract="0.4698614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.82083"
                           xFract="0.21196719"
                           y3="2.14497"
                           yFract="0.2497011"
                           z3="3.26903"
                           zFract="0.38055562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.46713"
                           xFract="0.63644172"
                           y3="5.66639"
                           yFract="0.65963805"
                           z3="2.84165"
                           zFract="0.33080329"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46351"
                           xFract="0.8688451"
                           y3="5.74826"
                           yFract="0.66916874"
                           z3="0.77199"
                           zFract="0.08986921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56197"
                           xFract="0.88030707"
                           y3="3.47881"
                           yFract="0.40497662"
                           z3="2.97854"
                           zFract="0.34673899"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.97512"
                           xFract="0.69557805"
                           y3="2.98436"
                           yFract="0.34741651"
                           z3="0.15061"
                           zFract="0.01753287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.05473"
                           xFract="0.93767044"
                           y3="0.90503"
                           yFract="0.10535671"
                           z3="1.53505"
                           zFract="0.17869885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10372"
                           xFract="0.71054869"
                           y3="0.60652"
                           yFract="0.07060645"
                           z3="3.77944"
                           zFract="0.43997368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.40535"
                           xFract="0.62924976"
                           y3="7.57164"
                           yFract="0.88143278"
                           z3="1.26894"
                           zFract="0.14772035"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91015"
                           xFract="0.92083954"
                           y3="7.90009"
                           yFract="0.91966843"
                           z3="3.63729"
                           zFract="0.42342565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1133"
                           xFract="0.36242672"
                           y3="6.85107"
                           yFract="0.79754949"
                           z3="8.00626"
                           zFract="0.93202793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.10488"
                           xFract="0.12862173"
                           y3="6.81753"
                           yFract="0.79364502"
                           z3="5.06601"
                           zFract="0.58974638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75251"
                           xFract="0.32042629"
                           y3="5.05909"
                           yFract="0.5889408"
                           z3="4.44872"
                           zFract="0.51788617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.78364"
                           xFract="0.09122541"
                           y3="5.27978"
                           yFract="0.61463186"
                           z3="7.10958"
                           zFract="0.82764326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19571"
                           xFract="0.83766986"
                           y3="3.37402"
                           yFract="0.39277776"
                           z3="6.34864"
                           zFract="0.73906041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.62229"
                           xFract="0.53809187"
                           y3="3.33276"
                           yFract="0.38797459"
                           z3="5.67073"
                           zFract="0.66014328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94653"
                           xFract="0.34301263"
                           y3="7.13056"
                           yFract="0.8300856"
                           z3="3.20742"
                           zFract="0.37338346"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.81748"
                           xFract="0.09516481"
                           y3="7.18302"
                           yFract="0.83619259"
                           z3="0.91168"
                           zFract="0.10613086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34015"
                           xFract="0.38883487"
                           y3="4.34853"
                           yFract="0.50622281"
                           z3="1.75934"
                           zFract="0.20480899"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.42338"
                           xFract="0.04928668"
                           y3="4.98681"
                           yFract="0.58052652"
                           z3="3.33245"
                           zFract="0.3879385"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32071"
                           xFract="0.61939662"
                           y3="5.51767"
                           yFract="0.6423252"
                           z3="8.3469"
                           zFract="0.97168265"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.41219"
                           xFract="0.86287082"
                           y3="5.65233"
                           yFract="0.65800129"
                           z3="5.6218"
                           zFract="0.65444722"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63996"
                           xFract="0.30732408"
                           y3="3.9100"
                           yFract="0.45517248"
                           z3="7.0958"
                           zFract="0.8260391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35099"
                           xFract="0.15727199"
                           y3="3.0769"
                           yFract="0.35818931"
                           z3="5.43734"
                           zFract="0.63297379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93714"
                           xFract="0.34191951"
                           y3="1.24279"
                           yFract="0.14467617"
                           z3="5.23238"
                           zFract="0.60911391"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26416"
                           xFract="0.1471639"
                           y3="1.05763"
                           yFract="0.12312125"
                           z3="8.28652"
                           zFract="0.96465367"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61628"
                           xFract="0.65380463"
                           y3="8.10058"
                           yFract="0.94300795"
                           z3="6.26405"
                           zFract="0.72921309"/>
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                           x3="7.46191"
                           xFract="0.86865884"
                           y3="7.55814"
                           yFract="0.87986121"
                           z3="7.36499"
                           zFract="0.85737615"/>
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                           id="a28"
                           x3="4.03327"
                           xFract="0.46952264"
                           y3="2.90338"
                           yFract="0.33798943"
                           z3="3.39433"
                           zFract="0.3951421"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.31462"
                           xFract="0.03662567"
                           y3="3.19219"
                           yFract="0.3716105"
                           z3="0.76233"
                           zFract="0.08874466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.94374"
                           xFract="0.34268784"
                           y3="1.36392"
                           yFract="0.1587772"
                           z3="1.43592"
                           zFract="0.16715889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31665"
                           xFract="0.61892398"
                           y3="1.27471"
                           yFract="0.14839205"
                           z3="7.63301"
                           zFract="0.88857701"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.16985"
                           xFract="0.95107184"
                           y3="1.42414"
                           yFract="0.16578755"
                           z3="4.5617"
                           zFract="0.53103844"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.0650"
                           xFract="0.8224536"
                           y3="6.8128"
                           yFract="0.79309439"
                           z3="2.30401"
                           zFract="0.26821533"/>
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                           id="a34"
                           x3="4.22311"
                           xFract="0.49162237"
                           y3="4.05517"
                           yFract="0.47207207"
                           z3="8.43866"
                           zFract="0.98236465"/>
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                           id="a35"
                           x3="4.12164"
                           xFract="0.47981"
                           y3="8.49239"
                           yFract="0.98861949"
                           z3="4.78729"
                           zFract="0.55729991"/>
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                           id="a36"
                           x3="8.14503"
                           xFract="0.94818248"
                           y3="4.06989"
                           yFract="0.47378566"
                           z3="4.90992"
                           zFract="0.57157557"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90302"
                           xFract="0.45435992"
                           y3="8.37998"
                           yFract="0.97553357"
                           z3="0.39088"
                           zFract="0.04550328"/>
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                           id="a38"
                           x3="6.69354"
                           xFract="0.77921105"
                           y3="2.00049"
                           yFract="0.23288184"
                           z3="2.12451"
                           zFract="0.24731931"/>
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                           id="a39"
                           x3="6.11587"
                           xFract="0.7119631"
                           y3="6.27645"
                           yFract="0.7306566"
                           z3="6.71755"
                           zFract="0.78200611"/>
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                           x3="2.29799"
                           xFract="0.26751453"
                           y3="6.16531"
                           yFract="0.71771853"
                           z3="6.34957"
                           zFract="0.73916868"/>
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                           x3="7.93772"
                           xFract="0.92404903"
                           y3="4.22081"
                           yFract="0.49135462"
                           z3="8.05009"
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                           xFract="0.1829805"
                           y3="6.03781"
                           yFract="0.70287595"
                           z3="2.14707"
                           zFract="0.24994557"/>
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                           x3="0.94552"
                           xFract="0.11007025"
                           y3="0.21584"
                           yFract="0.02512645"
                           z3="4.11826"
                           zFract="0.47941653"/>
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                           id="a44"
                           x3="2.05123"
                           xFract="0.23878861"
                           y3="1.89811"
                           yFract="0.22096354"
                           z3="6.80152"
                           zFract="0.79178126"/>
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                           xFract="0.98988722"
                           y3="8.55688"
                           yFract="0.99612693"
                           z3="8.57333"
                           zFract="0.99804191"/>
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                           x3="1.9711"
                           xFract="0.22946048"
                           y3="3.0215"
                           yFract="0.35174006"
                           z3="1.56416"
                           zFract="0.18208762"/>
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                           x3="6.2492"
                           xFract="0.72748436"
                           y3="1.7105"
                           yFract="0.19912341"
                           z3="5.63519"
                           zFract="0.65600599"/>
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                           x3="4.71624"
                           xFract="0.54902881"
                           y3="4.59811"
                           yFract="0.53527702"
                           z3="4.04963"
                           zFract="0.47142714"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.82027"
                           xFract="0.211902"
                           y3="2.15084"
                           yFract="0.25038444"
                           z3="3.27017"
                           zFract="0.38068833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.47089"
                           xFract="0.63687943"
                           y3="5.65884"
                           yFract="0.65875914"
                           z3="2.84749"
                           zFract="0.33148314"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46476"
                           xFract="0.86899062"
                           y3="5.7507"
                           yFract="0.66945278"
                           z3="0.77198"
                           zFract="0.08986804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56217"
                           xFract="0.88033035"
                           y3="3.47974"
                           yFract="0.40508488"
                           z3="2.98028"
                           zFract="0.34694154"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.9805"
                           xFract="0.69620435"
                           y3="2.98612"
                           yFract="0.34762139"
                           z3="0.14564"
                           zFract="0.0169543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.05907"
                           xFract="0.93817567"
                           y3="0.90106"
                           yFract="0.10489456"
                           z3="1.53732"
                           zFract="0.17896311"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10665"
                           xFract="0.71088978"
                           y3="0.60454"
                           yFract="0.07037595"
                           z3="3.7834"
                           zFract="0.44043467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.40871"
                           xFract="0.62964091"
                           y3="7.58277"
                           yFract="0.88272845"
                           z3="1.26555"
                           zFract="0.14732571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90777"
                           xFract="0.92056248"
                           y3="7.91298"
                           yFract="0.92116898"
                           z3="3.6322"
                           zFract="0.42283312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11338"
                           xFract="0.36243603"
                           y3="6.84895"
                           yFract="0.7973027"
                           z3="8.01337"
                           zFract="0.93285563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.11409"
                           xFract="0.12969389"
                           y3="6.8190"
                           yFract="0.79381615"
                           z3="5.07144"
                           zFract="0.5903785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75445"
                           xFract="0.32065213"
                           y3="5.04839"
                           yFract="0.58769519"
                           z3="4.44145"
                           zFract="0.51703985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.77754"
                           xFract="0.0905153"
                           y3="5.27629"
                           yFract="0.61422558"
                           z3="7.11265"
                           zFract="0.82800065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18565"
                           xFract="0.83649875"
                           y3="3.3756"
                           yFract="0.39296169"
                           z3="6.34876"
                           zFract="0.73907438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.61632"
                           xFract="0.53739689"
                           y3="3.33469"
                           yFract="0.38819926"
                           z3="5.67356"
                           zFract="0.66047273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94538"
                           xFract="0.34287875"
                           y3="7.12865"
                           yFract="0.82986325"
                           z3="3.20549"
                           zFract="0.37315878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.81354"
                           xFract="0.09470614"
                           y3="7.18169"
                           yFract="0.83603776"
                           z3="0.90799"
                           zFract="0.10570129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34226"
                           xFract="0.3890805"
                           y3="4.33927"
                           yFract="0.50514483"
                           z3="1.75982"
                           zFract="0.20486487"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41918"
                           xFract="0.04879775"
                           y3="4.98189"
                           yFract="0.57995377"
                           z3="3.33198"
                           zFract="0.38788378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31657"
                           xFract="0.61891467"
                           y3="5.52312"
                           yFract="0.64295965"
                           z3="8.34893"
                           zFract="0.97191897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.40407"
                           xFract="0.86192555"
                           y3="5.6555"
                           yFract="0.65837032"
                           z3="5.61717"
                           zFract="0.65390823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64183"
                           xFract="0.30754177"
                           y3="3.9149"
                           yFract="0.4557429"
                           z3="7.0960"
                           zFract="0.82606238"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35198"
                           xFract="0.15738724"
                           y3="3.08105"
                           yFract="0.35867242"
                           z3="5.43519"
                           zFract="0.63272351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93648"
                           xFract="0.34184268"
                           y3="1.24414"
                           yFract="0.14483332"
                           z3="5.23977"
                           zFract="0.6099742"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26129"
                           xFract="0.14682979"
                           y3="1.05824"
                           yFract="0.12319226"
                           z3="8.28341"
                           zFract="0.96429163"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61685"
                           xFract="0.65387098"
                           y3="8.09632"
                           yFract="0.94251203"
                           z3="6.26606"
                           zFract="0.72944708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46259"
                           xFract="0.868738"
                           y3="7.55705"
                           yFract="0.87973432"
                           z3="7.36906"
                           zFract="0.85784995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.04048"
                           xFract="0.47036197"
                           y3="2.8948"
                           yFract="0.33699061"
                           z3="3.39487"
                           zFract="0.39520496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.31086"
                           xFract="0.03618796"
                           y3="3.19124"
                           yFract="0.3714999"
                           z3="0.75998"
                           zFract="0.08847109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.94872"
                           xFract="0.34326757"
                           y3="1.36891"
                           yFract="0.1593581"
                           z3="1.44375"
                           zFract="0.1680704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3142"
                           xFract="0.61863877"
                           y3="1.27763"
                           yFract="0.14873197"
                           z3="7.63444"
                           zFract="0.88874347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.17154"
                           xFract="0.95126857"
                           y3="1.41659"
                           yFract="0.16490864"
                           z3="4.54986"
                           zFract="0.52966012"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.05956"
                           xFract="0.82182031"
                           y3="6.80918"
                           yFract="0.79267298"
                           z3="2.30077"
                           zFract="0.26783816"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22137"
                           xFract="0.49141981"
                           y3="4.05137"
                           yFract="0.4716297"
                           z3="8.42789"
                           zFract="0.98111089"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1198"
                           xFract="0.4795958"
                           y3="8.49303"
                           yFract="0.988694"
                           z3="4.79398"
                           zFract="0.55807871"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14348"
                           xFract="0.94800204"
                           y3="4.07421"
                           yFract="0.47428856"
                           z3="4.90472"
                           zFract="0.57097022"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9016"
                           xFract="0.45419462"
                           y3="8.38447"
                           yFract="0.97605627"
                           z3="0.3925"
                           zFract="0.04569187"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.69821"
                           xFract="0.77975469"
                           y3="2.00224"
                           yFract="0.23308556"
                           z3="2.12385"
                           zFract="0.24724247"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1097"
                           xFract="0.71124483"
                           y3="6.29048"
                           yFract="0.73228987"
                           z3="6.71747"
                           zFract="0.7819968"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.31221"
                           xFract="0.26916991"
                           y3="6.16077"
                           yFract="0.71719001"
                           z3="6.34582"
                           zFract="0.73873213"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.92776"
                           xFract="0.92288956"
                           y3="4.22084"
                           yFract="0.49135811"
                           z3="8.04294"
                           zFract="0.93629794"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57254"
                           xFract="0.18306315"
                           y3="6.03165"
                           yFract="0.70215885"
                           z3="2.15185"
                           zFract="0.25050202"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.95249"
                           xFract="0.11088165"
                           y3="0.20446"
                           yFract="0.02380168"
                           z3="4.10728"
                           zFract="0.47813832"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.0544"
                           xFract="0.23915763"
                           y3="1.90254"
                           yFract="0.22147925"
                           z3="6.79647"
                           zFract="0.79119338"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.51924"
                           xFract="0.99174517"
                           y3="8.55813"
                           yFract="0.99627244"
                           z3="8.56966"
                           zFract="0.99761468"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.96281"
                           xFract="0.22849542"
                           y3="3.02852"
                           yFract="0.35255728"
                           z3="1.55969"
                           zFract="0.18156725"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.25609"
                           xFract="0.72828644"
                           y3="1.7068"
                           yFract="0.19869268"
                           z3="5.62902"
                           zFract="0.65528772"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71522"
                           xFract="0.54891007"
                           y3="4.60194"
                           yFract="0.53572288"
                           z3="4.06375"
                           zFract="0.47307089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8195"
                           xFract="0.21181236"
                           y3="2.15667"
                           yFract="0.25106313"
                           z3="3.2714"
                           zFract="0.38083152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.4748"
                           xFract="0.6373346"
                           y3="5.6514"
                           yFract="0.65789303"
                           z3="2.85324"
                           zFract="0.33215251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46605"
                           xFract="0.86914079"
                           y3="5.75296"
                           yFract="0.66971587"
                           z3="0.77196"
                           zFract="0.08986572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56208"
                           xFract="0.88031987"
                           y3="3.48032"
                           yFract="0.4051524"
                           z3="2.98199"
                           zFract="0.34714061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.98592"
                           xFract="0.69683531"
                           y3="2.98817"
                           yFract="0.34786004"
                           z3="0.14094"
                           zFract="0.01640716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.06332"
                           xFract="0.93867042"
                           y3="0.89712"
                           yFract="0.10443589"
                           z3="1.53961"
                           zFract="0.17922969"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10916"
                           xFract="0.71118197"
                           y3="0.60272"
                           yFract="0.07016408"
                           z3="3.78734"
                           zFract="0.44089333"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.41207"
                           xFract="0.63003205"
                           y3="7.59395"
                           yFract="0.88402994"
                           z3="1.26218"
                           zFract="0.1469334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90558"
                           xFract="0.92030753"
                           y3="7.92554"
                           yFract="0.92263112"
                           z3="3.62698"
                           zFract="0.42222544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11345"
                           xFract="0.36244418"
                           y3="6.84696"
                           yFract="0.79707104"
                           z3="8.02044"
                           zFract="0.93367866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.12324"
                           xFract="0.13075906"
                           y3="6.82066"
                           yFract="0.79400939"
                           z3="5.07681"
                           zFract="0.59100363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75647"
                           xFract="0.32088729"
                           y3="5.03762"
                           yFract="0.58644143"
                           z3="4.43425"
                           zFract="0.51620168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.77136"
                           xFract="0.08979587"
                           y3="5.27287"
                           yFract="0.61382745"
                           z3="7.11584"
                           zFract="0.828372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1754"
                           xFract="0.83530553"
                           y3="3.37688"
                           yFract="0.3931107"
                           z3="6.34916"
                           zFract="0.73912095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.61045"
                           xFract="0.53671354"
                           y3="3.33655"
                           yFract="0.38841579"
                           z3="5.67643"
                           zFract="0.66080683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94423"
                           xFract="0.34274488"
                           y3="7.12683"
                           yFract="0.82965138"
                           z3="3.20356"
                           zFract="0.3729341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.80972"
                           xFract="0.09426145"
                           y3="7.18038"
                           yFract="0.83588526"
                           z3="0.90434"
                           zFract="0.10527639"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34438"
                           xFract="0.3893273"
                           y3="4.33021"
                           yFract="0.50409013"
                           z3="1.76013"
                           zFract="0.20490096"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41533"
                           xFract="0.04834956"
                           y3="4.97733"
                           yFract="0.57942293"
                           z3="3.3316"
                           zFract="0.38783955"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3124"
                           xFract="0.61842923"
                           y3="5.52862"
                           yFract="0.64359992"
                           z3="8.35088"
                           zFract="0.97214597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.39595"
                           xFract="0.86098028"
                           y3="5.65873"
                           yFract="0.65874633"
                           z3="5.6124"
                           zFract="0.65335295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64395"
                           xFract="0.30778856"
                           y3="3.91973"
                           yFract="0.45630517"
                           z3="7.09636"
                           zFract="0.82610429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35277"
                           xFract="0.1574792"
                           y3="3.08525"
                           yFract="0.35916135"
                           z3="5.43299"
                           zFract="0.6324674"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93596"
                           xFract="0.34178215"
                           y3="1.2454"
                           yFract="0.14498"
                           z3="5.24721"
                           zFract="0.6108403"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25866"
                           xFract="0.14652363"
                           y3="1.05905"
                           yFract="0.12328655"
                           z3="8.28008"
                           zFract="0.96390398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61715"
                           xFract="0.65390591"
                           y3="8.09204"
                           yFract="0.94201379"
                           z3="6.26769"
                           zFract="0.72963683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46342"
                           xFract="0.86883463"
                           y3="7.55586"
                           yFract="0.87959579"
                           z3="7.37328"
                           zFract="0.85834121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.0478"
                           xFract="0.47121411"
                           y3="2.88611"
                           yFract="0.33597899"
                           z3="3.39547"
                           zFract="0.39527481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.30705"
                           xFract="0.03574443"
                           y3="3.1904"
                           yFract="0.37140212"
                           z3="0.75755"
                           zFract="0.08818821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9539"
                           xFract="0.34387059"
                           y3="1.37373"
                           yFract="0.1599192"
                           z3="1.45135"
                           zFract="0.16895514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3116"
                           xFract="0.6183361"
                           y3="1.28036"
                           yFract="0.14904978"
                           z3="7.63575"
                           zFract="0.88889598"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.17324"
                           xFract="0.95146648"
                           y3="1.40917"
                           yFract="0.16404486"
                           z3="4.53821"
                           zFract="0.52830391"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.05303"
                           xFract="0.82106014"
                           y3="6.80554"
                           yFract="0.79224924"
                           z3="2.2974"
                           zFract="0.26744585"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21947"
                           xFract="0.49119862"
                           y3="4.04706"
                           yFract="0.47112796"
                           z3="8.41733"
                           zFract="0.97988158"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11842"
                           xFract="0.47943515"
                           y3="8.49331"
                           yFract="0.98872659"
                           z3="4.79998"
                           zFract="0.55877719"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14264"
                           xFract="0.94790426"
                           y3="4.07871"
                           yFract="0.47481242"
                           z3="4.89805"
                           zFract="0.57019375"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90038"
                           xFract="0.45405259"
                           y3="8.38926"
                           yFract="0.97661388"
                           z3="0.39434"
                           zFract="0.04590607"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.70227"
                           xFract="0.78022733"
                           y3="2.00431"
                           yFract="0.23332654"
                           z3="2.12326"
                           zFract="0.24717379"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1033"
                           xFract="0.71049979"
                           y3="6.30529"
                           yFract="0.73401393"
                           z3="6.71768"
                           zFract="0.78202124"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.3266"
                           xFract="0.27084509"
                           y3="6.15573"
                           yFract="0.7166033"
                           z3="6.34278"
                           zFract="0.73837824"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.91801"
                           xFract="0.92175454"
                           y3="4.22126"
                           yFract="0.491407"
                           z3="8.03599"
                           zFract="0.93548887"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57367"
                           xFract="0.1831947"
                           y3="6.02546"
                           yFract="0.70143825"
                           z3="2.15676"
                           zFract="0.25107361"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.95954"
                           xFract="0.11170235"
                           y3="0.19285"
                           yFract="0.02245013"
                           z3="4.09644"
                           zFract="0.47687641"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.05765"
                           xFract="0.23953597"
                           y3="1.90753"
                           yFract="0.22206014"
                           z3="6.79149"
                           zFract="0.79061364"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.53448"
                           xFract="0.99351929"
                           y3="8.55828"
                           yFract="0.99628991"
                           z3="8.56592"
                           zFract="0.9971793"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.95469"
                           xFract="0.22755015"
                           y3="3.03513"
                           yFract="0.35332676"
                           z3="1.55533"
                           zFract="0.1810597"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.2631"
                           xFract="0.7291025"
                           y3="1.70331"
                           yFract="0.1982864"
                           z3="5.62307"
                           zFract="0.65459507"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71377"
                           xFract="0.54874127"
                           y3="4.60522"
                           yFract="0.53610471"
                           z3="4.07853"
                           zFract="0.47479146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81855"
                           xFract="0.21170177"
                           y3="2.16247"
                           yFract="0.25173832"
                           z3="3.2727"
                           zFract="0.38098286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.47886"
                           xFract="0.63780724"
                           y3="5.64406"
                           yFract="0.65703856"
                           z3="2.85889"
                           zFract="0.33281024"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46738"
                           xFract="0.86929562"
                           y3="5.75503"
                           yFract="0.66995685"
                           z3="0.77193"
                           zFract="0.08986222"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56169"
                           xFract="0.88027447"
                           y3="3.48055"
                           yFract="0.40517918"
                           z3="2.98367"
                           zFract="0.34733618"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.99139"
                           xFract="0.69747208"
                           y3="2.9905"
                           yFract="0.34813128"
                           z3="0.13651"
                           zFract="0.01589146"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.06749"
                           xFract="0.93915586"
                           y3="0.89321"
                           yFract="0.10398072"
                           z3="1.5419"
                           zFract="0.17949628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11122"
                           xFract="0.71142178"
                           y3="0.60109"
                           yFract="0.06997433"
                           z3="3.79127"
                           zFract="0.44135084"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.41545"
                           xFract="0.63042553"
                           y3="7.60519"
                           yFract="0.88533841"
                           z3="1.25885"
                           zFract="0.14654575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90359"
                           xFract="0.92007587"
                           y3="7.93775"
                           yFract="0.92405252"
                           z3="3.6216"
                           zFract="0.42159914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1135"
                           xFract="0.36245"
                           y3="6.84509"
                           yFract="0.79685335"
                           z3="8.02747"
                           zFract="0.93449704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.13233"
                           xFract="0.13181725"
                           y3="6.82251"
                           yFract="0.79422476"
                           z3="5.08212"
                           zFract="0.59162178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.75858"
                           xFract="0.32113292"
                           y3="5.02677"
                           yFract="0.58517835"
                           z3="4.42712"
                           zFract="0.51537166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.76512"
                           xFract="0.08906945"
                           y3="5.26952"
                           yFract="0.61343746"
                           z3="7.11914"
                           zFract="0.82875617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16495"
                           xFract="0.83408902"
                           y3="3.37787"
                           yFract="0.39322595"
                           z3="6.3498"
                           zFract="0.73919545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.60467"
                           xFract="0.53604068"
                           y3="3.33836"
                           yFract="0.3886265"
                           z3="5.67935"
                           zFract="0.66114676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94309"
                           xFract="0.34261217"
                           y3="7.12509"
                           yFract="0.82944882"
                           z3="3.20164"
                           zFract="0.37271059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.80603"
                           xFract="0.09383189"
                           y3="7.17906"
                           yFract="0.8357316"
                           z3="0.90075"
                           zFract="0.10485847"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34651"
                           xFract="0.38957526"
                           y3="4.32135"
                           yFract="0.50305872"
                           z3="1.76026"
                           zFract="0.20491609"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41185"
                           xFract="0.04794445"
                           y3="4.97313"
                           yFract="0.57893399"
                           z3="3.33131"
                           zFract="0.38780579"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30818"
                           xFract="0.61793797"
                           y3="5.53417"
                           yFract="0.64424601"
                           z3="8.35275"
                           zFract="0.97236367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.38785"
                           xFract="0.86003734"
                           y3="5.66204"
                           yFract="0.65913166"
                           z3="5.60752"
                           zFract="0.65278486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64631"
                           xFract="0.3080633"
                           y3="3.92451"
                           yFract="0.45686162"
                           z3="7.09687"
                           zFract="0.82616366"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35336"
                           xFract="0.15754788"
                           y3="3.0895"
                           yFract="0.35965611"
                           z3="5.43073"
                           zFract="0.63220431"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93561"
                           xFract="0.3417414"
                           y3="1.24654"
                           yFract="0.14511271"
                           z3="5.25471"
                           zFract="0.6117134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2563"
                           xFract="0.1462489"
                           y3="1.06008"
                           yFract="0.12340646"
                           z3="8.27652"
                           zFract="0.96348955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61717"
                           xFract="0.65390823"
                           y3="8.08777"
                           yFract="0.94151671"
                           z3="6.26891"
                           zFract="0.72977885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46438"
                           xFract="0.86894638"
                           y3="7.55458"
                           yFract="0.87944678"
                           z3="7.37768"
                           zFract="0.85885343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.05523"
                           xFract="0.47207905"
                           y3="2.87733"
                           yFract="0.33495689"
                           z3="3.39613"
                           zFract="0.39535164"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.30319"
                           xFract="0.03529508"
                           y3="3.18965"
                           yFract="0.37131481"
                           z3="0.75502"
                           zFract="0.08789369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.95928"
                           xFract="0.34449688"
                           y3="1.37837"
                           yFract="0.16045936"
                           z3="1.45875"
                           zFract="0.16981659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30884"
                           xFract="0.6180148"
                           y3="1.28291"
                           yFract="0.14934663"
                           z3="7.63694"
                           zFract="0.88903451"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.17495"
                           xFract="0.95166554"
                           y3="1.40189"
                           yFract="0.16319738"
                           z3="4.52677"
                           zFract="0.52697216"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.04543"
                           xFract="0.82017541"
                           y3="6.80191"
                           yFract="0.79182666"
                           z3="2.29395"
                           zFract="0.26704422"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21744"
                           xFract="0.49096231"
                           y3="4.04229"
                           yFract="0.47057268"
                           z3="8.40699"
                           zFract="0.97867787"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11748"
                           xFract="0.47932572"
                           y3="8.49326"
                           yFract="0.98872077"
                           z3="4.80529"
                           zFract="0.55939534"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14246"
                           xFract="0.9478833"
                           y3="4.08338"
                           yFract="0.47535606"
                           z3="4.88998"
                           zFract="0.5692543"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89936"
                           xFract="0.45393385"
                           y3="8.39434"
                           yFract="0.97720526"
                           z3="0.39639"
                           zFract="0.04614471"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.70573"
                           xFract="0.78063012"
                           y3="2.00671"
                           yFract="0.23360593"
                           z3="2.1227"
                           zFract="0.2471086"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09674"
                           xFract="0.70973613"
                           y3="6.32075"
                           yFract="0.73581367"
                           z3="6.71819"
                           zFract="0.78208061"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.34109"
                           xFract="0.2725319"
                           y3="6.15015"
                           yFract="0.71595372"
                           z3="6.34046"
                           zFract="0.73810816"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.90845"
                           xFract="0.92064164"
                           y3="4.22204"
                           yFract="0.4914978"
                           z3="8.02927"
                           zFract="0.93470658"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.57518"
                           xFract="0.18337048"
                           y3="6.01928"
                           yFract="0.70071882"
                           z3="2.16177"
                           zFract="0.25165683"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.96668"
                           xFract="0.11253354"
                           y3="0.18102"
                           yFract="0.02107297"
                           z3="4.08573"
                           zFract="0.47562963"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.06094"
                           xFract="0.23991897"
                           y3="1.91311"
                           yFract="0.22270972"
                           z3="6.78664"
                           zFract="0.79004904"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.54884"
                           xFract="0.99519097"
                           y3="8.55726"
                           yFract="0.99617116"
                           z3="8.56212"
                           zFract="0.99673693"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.94675"
                           xFract="0.22662584"
                           y3="3.0413"
                           yFract="0.35404503"
                           z3="1.55111"
                           zFract="0.18056844"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.27026"
                           xFract="0.72993601"
                           y3="1.70002"
                           yFract="0.19790341"
                           z3="5.61734"
                           zFract="0.65392802"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.7119"
                           xFract="0.54852358"
                           y3="4.60792"
                           yFract="0.53641902"
                           z3="4.09393"
                           zFract="0.47658421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81739"
                           xFract="0.21156673"
                           y3="2.16824"
                           yFract="0.25241002"
                           z3="3.27409"
                           zFract="0.38114467"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.48307"
                           xFract="0.63829733"
                           y3="5.63682"
                           yFract="0.65619574"
                           z3="2.86445"
                           zFract="0.3334575"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46874"
                           xFract="0.86945394"
                           y3="5.75691"
                           yFract="0.6701757"
                           z3="0.77188"
                           zFract="0.0898564"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.56097"
                           xFract="0.88019066"
                           y3="3.48042"
                           yFract="0.40516404"
                           z3="2.98532"
                           zFract="0.34752826"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.99692"
                           xFract="0.69811584"
                           y3="2.99314"
                           yFract="0.34843861"
                           z3="0.13233"
                           zFract="0.01540485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.07159"
                           xFract="0.93963315"
                           y3="0.88934"
                           yFract="0.1035302"
                           z3="1.5442"
                           zFract="0.17976403"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11283"
                           xFract="0.7116092"
                           y3="0.59964"
                           yFract="0.06980553"
                           z3="3.79519"
                           zFract="0.44180717"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.41884"
                           xFract="0.63082016"
                           y3="7.6165"
                           yFract="0.88665504"
                           z3="1.25556"
                           zFract="0.14616275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9018"
                           xFract="0.91986749"
                           y3="7.94958"
                           yFract="0.92542968"
                           z3="3.61605"
                           zFract="0.42095306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11353"
                           xFract="0.3624535"
                           y3="6.84335"
                           yFract="0.79665079"
                           z3="8.03446"
                           zFract="0.93531076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.14139"
                           xFract="0.13287195"
                           y3="6.82455"
                           yFract="0.79446224"
                           z3="5.08737"
                           zFract="0.59223295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76076"
                           xFract="0.32138669"
                           y3="5.01583"
                           yFract="0.5839048"
                           z3="4.42005"
                           zFract="0.51454862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.75882"
                           xFract="0.08833606"
                           y3="5.26625"
                           yFract="0.6130568"
                           z3="7.12256"
                           zFract="0.8291543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1543"
                           xFract="0.83284923"
                           y3="3.37858"
                           yFract="0.3933086"
                           z3="6.35069"
                           zFract="0.73929906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.59898"
                           xFract="0.53537829"
                           y3="3.34011"
                           yFract="0.38883022"
                           z3="5.68232"
                           zFract="0.6614925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94195"
                           xFract="0.34247946"
                           y3="7.12342"
                           yFract="0.82925441"
                           z3="3.19972"
                           zFract="0.37248708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.80249"
                           xFract="0.09341979"
                           y3="7.17772"
                           yFract="0.8355756"
                           z3="0.89724"
                           zFract="0.10444986"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34866"
                           xFract="0.38982554"
                           y3="4.31267"
                           yFract="0.50204826"
                           z3="1.76022"
                           zFract="0.20491143"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40874"
                           xFract="0.0475824"
                           y3="4.9693"
                           yFract="0.57848813"
                           z3="3.3311"
                           zFract="0.38778134"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3039"
                           xFract="0.61743972"
                           y3="5.53977"
                           yFract="0.64489792"
                           z3="8.35455"
                           zFract="0.97257321"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.37973"
                           xFract="0.85909207"
                           y3="5.66541"
                           yFract="0.65952397"
                           z3="5.60252"
                           zFract="0.65220279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64892"
                           xFract="0.30836713"
                           y3="3.92924"
                           yFract="0.45741225"
                           z3="7.09752"
                           zFract="0.82623933"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35376"
                           xFract="0.15759445"
                           y3="3.09382"
                           yFract="0.36015901"
                           z3="5.42842"
                           zFract="0.63193539"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93542"
                           xFract="0.34171928"
                           y3="1.24758"
                           yFract="0.14523378"
                           z3="5.26227"
                           zFract="0.61259347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25425"
                           xFract="0.14601025"
                           y3="1.06136"
                           yFract="0.12355546"
                           z3="8.27272"
                           zFract="0.96304718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61692"
                           xFract="0.65387913"
                           y3="8.08353"
                           yFract="0.94102312"
                           z3="6.26975"
                           zFract="0.72987664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46549"
                           xFract="0.8690756"
                           y3="7.55321"
                           yFract="0.8792873"
                           z3="7.38224"
                           zFract="0.85938427"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.06278"
                           xFract="0.47295797"
                           y3="2.86843"
                           yFract="0.33392082"
                           z3="3.39686"
                           zFract="0.39543662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.29925"
                           xFract="0.03483641"
                           y3="3.18901"
                           yFract="0.3712403"
                           z3="0.75239"
                           zFract="0.08758752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.96486"
                           xFract="0.34514647"
                           y3="1.38286"
                           yFract="0.16098205"
                           z3="1.46592"
                           zFract="0.17065126"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30592"
                           xFract="0.61767488"
                           y3="1.28527"
                           yFract="0.14962136"
                           z3="7.63801"
                           zFract="0.88915907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1767"
                           xFract="0.95186926"
                           y3="1.39477"
                           yFract="0.16236852"
                           z3="4.51553"
                           zFract="0.52566368"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.03677"
                           xFract="0.81916728"
                           y3="6.79834"
                           yFract="0.79141107"
                           z3="2.29044"
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                           xFract="0.49071784"
                           y3="4.03709"
                           yFract="0.46996733"
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                           x3="4.1170"
                           xFract="0.47926985"
                           y3="8.49289"
                           yFract="0.9886777"
                           z3="4.80994"
                           zFract="0.55993665"/>
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                           xFract="0.94793569"
                           y3="4.0882"
                           yFract="0.47591717"
                           z3="4.88062"
                           zFract="0.56816468"/>
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                           yFract="0.71523894"
                           z3="6.33892"
                           zFract="0.73792888"/>
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                           xFract="0.91955318"
                           y3="4.22318"
                           yFract="0.49163051"
                           z3="8.0228"
                           zFract="0.93395339"/>
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                           y3="6.01316"
                           yFract="0.70000638"
                           z3="2.16682"
                           zFract="0.25224471"/>
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                           zFract="0.18009464"/>
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                           y3="1.69692"
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                           zFract="0.6532831"/>
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                           id="a48"
                           x3="4.70964"
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                           y3="4.61006"
                           yFract="0.53666814"
                           z3="4.10991"
                           zFract="0.47844448"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81606"
                           xFract="0.2114119"
                           y3="2.1740"
                           yFract="0.25308056"
                           z3="3.27555"
                           zFract="0.38131463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.48742"
                           xFract="0.63880373"
                           y3="5.62967"
                           yFract="0.65536339"
                           z3="2.86994"
                           zFract="0.3340966"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47012"
                           xFract="0.86961459"
                           y3="5.75858"
                           yFract="0.67037011"
                           z3="0.7718"
                           zFract="0.08984709"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55993"
                           xFract="0.88006959"
                           y3="3.47993"
                           yFract="0.405107"
                           z3="2.98694"
                           zFract="0.34771685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.00251"
                           xFract="0.69876659"
                           y3="2.99607"
                           yFract="0.3487797"
                           z3="0.12839"
                           zFract="0.01494619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.0756"
                           xFract="0.94009997"
                           y3="0.88549"
                           yFract="0.10308202"
                           z3="1.54651"
                           zFract="0.18003294"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11395"
                           xFract="0.71173959"
                           y3="0.59838"
                           yFract="0.06965885"
                           z3="3.79911"
                           zFract="0.44226351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.42225"
                           xFract="0.63121713"
                           y3="7.62786"
                           yFract="0.88797748"
                           z3="1.2523"
                           zFract="0.14578325"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90021"
                           xFract="0.9196824"
                           y3="7.96099"
                           yFract="0.92675794"
                           z3="3.61031"
                           zFract="0.42028485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11355"
                           xFract="0.36245582"
                           y3="6.84174"
                           yFract="0.79646337"
                           z3="8.04142"
                           zFract="0.93612099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.15042"
                           xFract="0.13392315"
                           y3="6.82678"
                           yFract="0.79472184"
                           z3="5.09257"
                           zFract="0.59283829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76301"
                           xFract="0.32164862"
                           y3="5.00481"
                           yFract="0.58262194"
                           z3="4.41303"
                           zFract="0.51373141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.75247"
                           xFract="0.08759684"
                           y3="5.26307"
                           yFract="0.6126866"
                           z3="7.12607"
                           zFract="0.8295629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14346"
                           xFract="0.83158732"
                           y3="3.37902"
                           yFract="0.39335982"
                           z3="6.35179"
                           zFract="0.73942711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.59337"
                           xFract="0.53472522"
                           y3="3.34181"
                           yFract="0.38902812"
                           z3="5.68536"
                           zFract="0.6618464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94082"
                           xFract="0.34234791"
                           y3="7.12183"
                           yFract="0.82906931"
                           z3="3.19781"
                           zFract="0.37226473"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.7991"
                           xFract="0.09302515"
                           y3="7.17633"
                           yFract="0.83541379"
                           z3="0.89382"
                           zFract="0.10405173"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35082"
                           xFract="0.39007699"
                           y3="4.30416"
                           yFract="0.50105759"
                           z3="1.7600"
                           zFract="0.20488582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40602"
                           xFract="0.04726576"
                           y3="4.96586"
                           yFract="0.57808768"
                           z3="3.33099"
                           zFract="0.38776854"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29957"
                           xFract="0.61693566"
                           y3="5.54542"
                           yFract="0.64555565"
                           z3="8.35629"
                           zFract="0.97277576"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.3716"
                           xFract="0.85814564"
                           y3="5.66886"
                           yFract="0.65992559"
                           z3="5.59741"
                           zFract="0.65160793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65176"
                           xFract="0.30869774"
                           y3="3.93393"
                           yFract="0.45795823"
                           z3="7.09833"
                           zFract="0.82633362"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35394"
                           xFract="0.1576154"
                           y3="3.0982"
                           yFract="0.36066889"
                           z3="5.42605"
                           zFract="0.6316595"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.9354"
                           xFract="0.34171696"
                           y3="1.24849"
                           yFract="0.14533972"
                           z3="5.26986"
                           zFract="0.61347704"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25253"
                           xFract="0.14581002"
                           y3="1.06294"
                           yFract="0.1237394"
                           z3="8.26866"
                           zFract="0.96257455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61638"
                           xFract="0.65381627"
                           y3="8.07935"
                           yFract="0.94053652"
                           z3="6.27018"
                           zFract="0.7299267"/>
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                           id="a27"
                           x3="7.46675"
                           xFract="0.86922228"
                           y3="7.55176"
                           yFract="0.8791185"
                           z3="7.38699"
                           zFract="0.85993723"/>
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                           id="a28"
                           x3="4.07047"
                           xFract="0.47385318"
                           y3="2.85942"
                           yFract="0.33287194"
                           z3="3.39766"
                           zFract="0.39552975"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.29524"
                           xFract="0.0343696"
                           y3="3.18848"
                           yFract="0.37117861"
                           z3="0.74965"
                           zFract="0.08726855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.97064"
                           xFract="0.34581933"
                           y3="1.3872"
                           yFract="0.16148728"
                           z3="1.47289"
                           zFract="0.17146266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30283"
                           xFract="0.61731516"
                           y3="1.28744"
                           yFract="0.14987398"
                           z3="7.63896"
                           zFract="0.88926966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1785"
                           xFract="0.9520788"
                           y3="1.38781"
                           yFract="0.16155829"
                           z3="4.50449"
                           zFract="0.52437849"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.02706"
                           xFract="0.81803691"
                           y3="6.79485"
                           yFract="0.79100479"
                           z3="2.28691"
                           zFract="0.26622468"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21321"
                           xFract="0.49046988"
                           y3="4.03149"
                           yFract="0.46931542"
                           z3="8.38699"
                           zFract="0.97634963"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11695"
                           xFract="0.47926403"
                           y3="8.49222"
                           yFract="0.9885997"
                           z3="4.81392"
                           zFract="0.56039998"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14393"
                           xFract="0.94805443"
                           y3="4.09318"
                           yFract="0.4764969"
                           z3="4.87004"
                           zFract="0.56693304"/>
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                           id="a37"
                           x3="3.89794"
                           xFract="0.45376855"
                           y3="8.4054"
                           yFract="0.97849278"
                           z3="0.40115"
                           zFract="0.04669883"/>
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                           id="a38"
                           x3="6.71089"
                           xFract="0.7812308"
                           y3="2.0124"
                           yFract="0.23426831"
                           z3="2.12162"
                           zFract="0.24698287"/>
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                           id="a39"
                           x3="6.08334"
                           xFract="0.7081762"
                           y3="6.35317"
                           yFract="0.73958776"
                           z3="6.72008"
                           zFract="0.78230063"/>
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                           x3="2.37019"
                           xFract="0.2759195"
                           y3="6.13728"
                           yFract="0.71445549"
                           z3="6.33815"
                           zFract="0.73783925"/>
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                           x3="7.88995"
                           xFract="0.91848801"
                           y3="4.22466"
                           yFract="0.49180281"
                           z3="8.01661"
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                           x3="1.57918"
                           xFract="0.18383613"
                           y3="6.00711"
                           yFract="0.69930209"
                           z3="2.17187"
                           zFract="0.2528326"/>
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                           id="a43"
                           x3="0.98122"
                           xFract="0.11422617"
                           y3="0.15675"
                           yFract="0.01824764"
                           z3="4.06479"
                           zFract="0.47319195"/>
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                           x3="2.06754"
                           xFract="0.24068729"
                           y3="1.92605"
                           yFract="0.2242161"
                           z3="6.77758"
                           zFract="0.78899435"/>
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                           x3="8.57434"
                           xFract="0.99815949"
                           y3="8.55143"
                           yFract="0.99549248"
                           z3="8.55445"
                           zFract="0.99584405"/>
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                           x3="1.93156"
                           xFract="0.22485753"
                           y3="3.05219"
                           yFract="0.35531276"
                           z3="1.54314"
                           zFract="0.17964063"/>
                     <atom elementType="O"
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                           x3="6.28505"
                           xFract="0.73165775"
                           y3="1.69403"
                           yFract="0.1972061"
                           z3="5.60645"
                           zFract="0.65266029"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70701"
                           xFract="0.54795433"
                           y3="4.61164"
                           yFract="0.53685208"
                           z3="4.12642"
                           zFract="0.48036645"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81453"
                           xFract="0.21123379"
                           y3="2.17975"
                           yFract="0.25374993"
                           z3="3.27709"
                           zFract="0.38149391"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.49192"
                           xFract="0.63932758"
                           y3="5.62259"
                           yFract="0.65453919"
                           z3="2.87536"
                           zFract="0.33472756"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47153"
                           xFract="0.86977873"
                           y3="5.76006"
                           yFract="0.6705424"
                           z3="0.77168"
                           zFract="0.08983312"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55856"
                           xFract="0.8799101"
                           y3="3.47906"
                           yFract="0.40500572"
                           z3="2.98852"
                           zFract="0.34790078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.00816"
                           xFract="0.69942432"
                           y3="2.99929"
                           yFract="0.34915454"
                           z3="0.12471"
                           zFract="0.01451779"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.07954"
                           xFract="0.94055863"
                           y3="0.88166"
                           yFract="0.10263616"
                           z3="1.54881"
                           zFract="0.18030069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11459"
                           xFract="0.71181409"
                           y3="0.5973"
                           yFract="0.06953313"
                           z3="3.80303"
                           zFract="0.44271985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.42567"
                           xFract="0.63161526"
                           y3="7.63929"
                           yFract="0.88930807"
                           z3="1.24908"
                           zFract="0.1454084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89882"
                           xFract="0.91952058"
                           y3="7.97196"
                           yFract="0.92803499"
                           z3="3.60437"
                           zFract="0.41959336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11354"
                           xFract="0.36245466"
                           y3="6.84024"
                           yFract="0.79628875"
                           z3="8.04836"
                           zFract="0.93692889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.15943"
                           xFract="0.13497203"
                           y3="6.8292"
                           yFract="0.79500355"
                           z3="5.09773"
                           zFract="0.59343898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76533"
                           xFract="0.3219187"
                           y3="4.99369"
                           yFract="0.58132743"
                           z3="4.40605"
                           zFract="0.51291885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.74607"
                           xFract="0.0868518"
                           y3="5.25997"
                           yFract="0.61232573"
                           z3="7.12967"
                           zFract="0.82998199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13242"
                           xFract="0.83030212"
                           y3="3.37918"
                           yFract="0.39337845"
                           z3="6.35309"
                           zFract="0.73957845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.58785"
                           xFract="0.53408262"
                           y3="3.34345"
                           yFract="0.38921904"
                           z3="5.68845"
                           zFract="0.66220611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93968"
                           xFract="0.3422152"
                           y3="7.12031"
                           yFract="0.82889237"
                           z3="3.1959"
                           zFract="0.37204239"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.79589"
                           xFract="0.09265146"
                           y3="7.17488"
                           yFract="0.83524499"
                           z3="0.89049"
                           zFract="0.10366408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35301"
                           xFract="0.39033194"
                           y3="4.29583"
                           yFract="0.50008788"
                           z3="1.75962"
                           zFract="0.20484159"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.4037"
                           xFract="0.04699569"
                           y3="4.96281"
                           yFract="0.57773262"
                           z3="3.33097"
                           zFract="0.38776621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29517"
                           xFract="0.61642344"
                           y3="5.55111"
                           yFract="0.64621803"
                           z3="8.35796"
                           zFract="0.97297017"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.36344"
                           xFract="0.85719571"
                           y3="5.67238"
                           yFract="0.66033536"
                           z3="5.59218"
                           zFract="0.65099909"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65481"
                           xFract="0.3090528"
                           y3="3.93859"
                           yFract="0.45850071"
                           z3="7.09927"
                           zFract="0.82644305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35393"
                           xFract="0.15761424"
                           y3="3.10264"
                           yFract="0.36118577"
                           z3="5.42362"
                           zFract="0.63137662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93556"
                           xFract="0.34173558"
                           y3="1.24928"
                           yFract="0.14543168"
                           z3="5.2775"
                           zFract="0.61436644"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25116"
                           xFract="0.14565054"
                           y3="1.06482"
                           yFract="0.12395825"
                           z3="8.26433"
                           zFract="0.96207048"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61555"
                           xFract="0.65371965"
                           y3="8.07526"
                           yFract="0.94006039"
                           z3="6.2702"
                           zFract="0.72992902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46816"
                           xFract="0.86938642"
                           y3="7.55023"
                           yFract="0.87894039"
                           z3="7.39191"
                           zFract="0.86050998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.07831"
                           xFract="0.47476585"
                           y3="2.8503"
                           yFract="0.33181026"
                           z3="3.39852"
                           zFract="0.39562987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.29113"
                           xFract="0.03389114"
                           y3="3.18806"
                           yFract="0.37112971"
                           z3="0.74679"
                           zFract="0.08693562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.97662"
                           xFract="0.34651547"
                           y3="1.3914"
                           yFract="0.16197621"
                           z3="1.47966"
                           zFract="0.17225077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29957"
                           xFract="0.61693566"
                           y3="1.28942"
                           yFract="0.15010448"
                           z3="7.6398"
                           zFract="0.88936745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.18037"
                           xFract="0.9522965"
                           y3="1.38104"
                           yFract="0.16077018"
                           z3="4.49365"
                           zFract="0.52311658"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.01632"
                           xFract="0.81678664"
                           y3="6.79149"
                           yFract="0.79061364"
                           z3="2.28338"
                           zFract="0.26581374"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21109"
                           xFract="0.49022309"
                           y3="4.02553"
                           yFract="0.4686216"
                           z3="8.37735"
                           zFract="0.97522741"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11734"
                           xFract="0.47930943"
                           y3="8.49126"
                           yFract="0.98848795"
                           z3="4.81725"
                           zFract="0.56078763"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14545"
                           xFract="0.94823137"
                           y3="4.0983"
                           yFract="0.47709293"
                           z3="4.85836"
                           zFract="0.56557334"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89753"
                           xFract="0.45372082"
                           y3="8.41138"
                           yFract="0.97918892"
                           z3="0.40384"
                           zFract="0.04701198"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.71263"
                           xFract="0.78143336"
                           y3="2.01566"
                           yFract="0.23464782"
                           z3="2.12105"
                           zFract="0.24691652"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07662"
                           xFract="0.70739391"
                           y3="6.36983"
                           yFract="0.74152719"
                           z3="6.72147"
                           zFract="0.78246245"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.3847"
                           xFract="0.27760865"
                           y3="6.12995"
                           yFract="0.71360218"
                           z3="6.3382"
                           zFract="0.73784507"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.88099"
                           xFract="0.91744495"
                           y3="4.22649"
                           yFract="0.49201584"
                           z3="8.01073"
                           zFract="0.9325483"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.58161"
                           xFract="0.18411901"
                           y3="6.00116"
                           yFract="0.69860943"
                           z3="2.17689"
                           zFract="0.25341699"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.98864"
                           xFract="0.11508995"
                           y3="0.14431"
                           yFract="0.01679947"
                           z3="4.05457"
                           zFract="0.47200222"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07077"
                           xFract="0.2410633"
                           y3="1.93343"
                           yFract="0.22507522"
                           z3="6.77349"
                           zFract="0.78851822"/>
                     <atom elementType="O"
                           id="a45"
                           x3="8.58526"
                           xFract="0.99943071"
                           y3="8.54657"
                           yFract="0.99492672"
                           z3="8.55064"
                           zFract="0.99540051"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.92435"
                           xFract="0.2240182"
                           y3="3.05685"
                           yFract="0.35585524"
                           z3="1.53943"
                           zFract="0.17920874"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.29271"
                           xFract="0.73254947"
                           y3="1.69134"
                           yFract="0.19689295"
                           z3="5.60129"
                           zFract="0.65205961"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70407"
                           xFract="0.54761207"
                           y3="4.61269"
                           yFract="0.53697431"
                           z3="4.14342"
                           zFract="0.48234546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O1O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;s27;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81283"
                           xFract="0.21103589"
                           y3="2.1855"
                           yFract="0.2544193"
                           z3="3.2787"
                           zFract="0.38168133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.49656"
                           xFract="0.63986774"
                           y3="5.61557"
                           yFract="0.65372197"
                           z3="2.88073"
                           zFract="0.33535269"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47296"
                           xFract="0.8699452"
                           y3="5.76134"
                           yFract="0.67069141"
                           z3="0.77154"
                           zFract="0.08981682"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55685"
                           xFract="0.87971104"
                           y3="3.47781"
                           yFract="0.40486021"
                           z3="2.99008"
                           zFract="0.34808239"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.01389"
                           xFract="0.70009136"
                           y3="3.00282"
                           yFract="0.34956548"
                           z3="0.12126"
                           zFract="0.01411617"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.0834"
                           xFract="0.94100799"
                           y3="0.87787"
                           yFract="0.10219495"
                           z3="1.55112"
                           zFract="0.1805696"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11471"
                           xFract="0.71182806"
                           y3="0.59643"
                           yFract="0.06943185"
                           z3="3.80695"
                           zFract="0.44317618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.42912"
                           xFract="0.63201688"
                           y3="7.65079"
                           yFract="0.89064682"
                           z3="1.2459"
                           zFract="0.14503821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89764"
                           xFract="0.91938322"
                           y3="7.98246"
                           yFract="0.92925732"
                           z3="3.59819"
                           zFract="0.41887393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11352"
                           xFract="0.36245233"
                           y3="6.83887"
                           yFract="0.79612926"
                           z3="8.05528"
                           zFract="0.93773447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.16843"
                           xFract="0.13601974"
                           y3="6.83181"
                           yFract="0.79530739"
                           z3="5.10284"
                           zFract="0.59403385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.76771"
                           xFract="0.32219576"
                           y3="4.98249"
                           yFract="0.58002361"
                           z3="4.39909"
                           zFract="0.51210862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.73962"
                           xFract="0.08610094"
                           y3="5.25696"
                           yFract="0.61197532"
                           z3="7.13336"
                           zFract="0.83041155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12119"
                           xFract="0.82899481"
                           y3="3.37907"
                           yFract="0.39336564"
                           z3="6.35458"
                           zFract="0.7397519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.5824"
                           xFract="0.53344818"
                           y3="3.34503"
                           yFract="0.38940297"
                           z3="5.69162"
                           zFract="0.66257514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93854"
                           xFract="0.34208249"
                           y3="7.11886"
                           yFract="0.82872357"
                           z3="3.1940"
                           zFract="0.3718212"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.79286"
                           xFract="0.09229873"
                           y3="7.17334"
                           yFract="0.83506572"
                           z3="0.88729"
                           zFract="0.10329156"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35523"
                           xFract="0.39059037"
                           y3="4.28765"
                           yFract="0.49913562"
                           z3="1.75906"
                           zFract="0.20477639"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40179"
                           xFract="0.04677334"
                           y3="4.96016"
                           yFract="0.57742412"
                           z3="3.33102"
                           zFract="0.38777203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2907"
                           xFract="0.61590308"
                           y3="5.55683"
                           yFract="0.64688391"
                           z3="8.35958"
                           zFract="0.97315876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.35524"
                           xFract="0.85624113"
                           y3="5.67597"
                           yFract="0.66075328"
                           z3="5.58684"
                           zFract="0.65037745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65809"
                           xFract="0.30943463"
                           y3="3.94323"
                           yFract="0.45904086"
                           z3="7.10034"
                           zFract="0.82656761"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.3537"
                           xFract="0.15758746"
                           y3="3.10717"
                           yFract="0.36171311"
                           z3="5.42115"
                           zFract="0.63108908"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93591"
                           xFract="0.34177633"
                           y3="1.24993"
                           yFract="0.14550735"
                           z3="5.28516"
                           zFract="0.61525815"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25016"
                           xFract="0.14553412"
                           y3="1.06704"
                           yFract="0.12421669"
                           z3="8.25973"
                           zFract="0.96153498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6144"
                           xFract="0.65358577"
                           y3="8.07129"
                           yFract="0.93959823"
                           z3="6.26982"
                           zFract="0.72988479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.46973"
                           xFract="0.86956919"
                           y3="7.54861"
                           yFract="0.8787518"
                           z3="7.39702"
                           zFract="0.86110484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.08629"
                           xFract="0.47569482"
                           y3="2.84106"
                           yFract="0.33073461"
                           z3="3.39945"
                           zFract="0.39573813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.28691"
                           xFract="0.03339988"
                           y3="3.18774"
                           yFract="0.37109246"
                           z3="0.74381"
                           zFract="0.08658871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.9828"
                           xFract="0.3472349"
                           y3="1.39547"
                           yFract="0.16245001"
                           z3="1.48622"
                           zFract="0.17301444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29613"
                           xFract="0.6165352"
                           y3="1.2912"
                           yFract="0.15031169"
                           z3="7.64051"
                           zFract="0.8894501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.18232"
                           xFract="0.9525235"
                           y3="1.37447"
                           yFract="0.16000535"
                           z3="4.4830"
                           zFract="0.52187678"/>
                     <atom elementType="O"
                           id="a33"
                           x3="7.00457"
                           xFract="0.8154188"
                           y3="6.78828"
                           yFract="0.79023996"
                           z3="2.27988"
                           zFract="0.2654063"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20905"
                           xFract="0.48998561"
                           y3="4.01924"
                           yFract="0.46788937"
                           z3="8.36796"
                           zFract="0.9741343"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11815"
                           xFract="0.47940372"
                           y3="8.49005"
                           yFract="0.98834709"
                           z3="4.81993"
                           zFract="0.56109961"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14741"
                           xFract="0.94845954"
                           y3="4.10353"
                           yFract="0.47770177"
                           z3="4.84568"
                           zFract="0.56409723"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89731"
                           xFract="0.45369521"
                           y3="8.41767"
                           yFract="0.97992116"
                           z3="0.40673"
                           zFract="0.04734842"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.71381"
                           xFract="0.78157073"
                           y3="2.01918"
                           yFract="0.23505759"
                           z3="2.12042"
                           zFract="0.24684318"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06999"
                           xFract="0.7066221"
                           y3="6.38657"
                           yFract="0.74347593"
                           z3="6.72318"
                           zFract="0.78266151"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.3991"
                           xFract="0.27928499"
                           y3="6.1220"
                           yFract="0.71267671"
                           z3="6.33906"
                           zFract="0.73794518"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.87223"
                           xFract="0.91642518"
                           y3="4.22864"
                           yFract="0.49226613"
                           z3="8.00515"
                           zFract="0.93189872"/>
                     <atom elementType="O"
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                           x3="1.58428"
                           xFract="0.18442984"
                           y3="5.99536"
                           yFract="0.69793424"
                           z3="2.18183"
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                     <atom elementType="O"
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                           x3="0.99615"
                           xFract="0.11596421"
                           y3="0.13168"
                           yFract="0.01532918"
                           z3="4.04454"
                           zFract="0.4708346"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07391"
                           xFract="0.24142884"
                           y3="1.94144"
                           yFract="0.22600769"
                           z3="6.76978"
                           zFract="0.78808633"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.00469"
                           xFract="0.00054597"
                           y3="8.5404"
                           yFract="0.99420845"
                           z3="8.54685"
                           zFract="0.99495931"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91743"
                           xFract="0.22321263"
                           y3="3.06095"
                           yFract="0.35633253"
                           z3="1.53592"
                           zFract="0.17880013"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.30055"
                           xFract="0.73346214"
                           y3="1.68885"
                           yFract="0.19660308"
                           z3="5.5963"
                           zFract="0.65147871"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70085"
                           xFract="0.54723723"
                           y3="4.61323"
                           yFract="0.53703717"
                           z3="4.16085"
                           zFract="0.48437453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s11s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.81095"
                           xFract="0.21081703"
                           y3="2.19126"
                           yFract="0.25508983"
                           z3="3.28039"
                           zFract="0.38187807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.50132"
                           xFract="0.64042186"
                           y3="5.60859"
                           yFract="0.65290942"
                           z3="2.88606"
                           zFract="0.33597317"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47441"
                           xFract="0.870114"
                           y3="5.76241"
                           yFract="0.67081597"
                           z3="0.77135"
                           zFract="0.0897947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55479"
                           xFract="0.87947123"
                           y3="3.47618"
                           yFract="0.40467045"
                           z3="2.9916"
                           zFract="0.34825933"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.01968"
                           xFract="0.70076539"
                           y3="3.00665"
                           yFract="0.35001134"
                           z3="0.11804"
                           zFract="0.01374132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.0872"
                           xFract="0.94145035"
                           y3="0.87409"
                           yFract="0.10175491"
                           z3="1.55342"
                           zFract="0.18083735"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11431"
                           xFract="0.71178149"
                           y3="0.59574"
                           yFract="0.06935152"
                           z3="3.81089"
                           zFract="0.44363485"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.43259"
                           xFract="0.63242083"
                           y3="7.66236"
                           yFract="0.89199371"
                           z3="1.24277"
                           zFract="0.14467384"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89665"
                           xFract="0.91926797"
                           y3="7.99246"
                           yFract="0.93042144"
                           z3="3.59176"
                           zFract="0.4181254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11347"
                           xFract="0.36244651"
                           y3="6.83762"
                           yFract="0.79598375"
                           z3="8.06219"
                           zFract="0.93853888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.17745"
                           xFract="0.13706978"
                           y3="6.83461"
                           yFract="0.79563335"
                           z3="5.10793"
                           zFract="0.59462638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.77014"
                           xFract="0.32247864"
                           y3="4.97118"
                           yFract="0.57870699"
                           z3="4.39216"
                           zFract="0.51130188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.73313"
                           xFract="0.08534542"
                           y3="5.25405"
                           yFract="0.61163656"
                           z3="7.13712"
                           zFract="0.83084926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.10977"
                           xFract="0.82766538"
                           y3="3.3787"
                           yFract="0.39332257"
                           z3="6.35624"
                           zFract="0.73994515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.57702"
                           xFract="0.53282188"
                           y3="3.34655"
                           yFract="0.38957991"
                           z3="5.69487"
                           zFract="0.66295348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93739"
                           xFract="0.34194862"
                           y3="7.11748"
                           yFract="0.82856292"
                           z3="3.1921"
                           zFract="0.37160002"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.79003"
                           xFract="0.09196929"
                           y3="7.1717"
                           yFract="0.8348748"
                           z3="0.88422"
                           zFract="0.10293417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35748"
                           xFract="0.3908523"
                           y3="4.27962"
                           yFract="0.49820083"
                           z3="1.75833"
                           zFract="0.20469141"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40029"
                           xFract="0.04659872"
                           y3="4.95793"
                           yFract="0.57716452"
                           z3="3.33116"
                           zFract="0.38778833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.28614"
                           xFract="0.61537224"
                           y3="5.56258"
                           yFract="0.64755328"
                           z3="8.36115"
                           zFract="0.97334153"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.34699"
                           xFract="0.85528073"
                           y3="5.67964"
                           yFract="0.66118052"
                           z3="5.58139"
                           zFract="0.649743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66157"
                           xFract="0.30983975"
                           y3="3.94785"
                           yFract="0.45957869"
                           z3="7.10153"
                           zFract="0.82670614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35325"
                           xFract="0.15753508"
                           y3="3.11178"
                           yFract="0.36224977"
                           z3="5.41862"
                           zFract="0.63079455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93646"
                           xFract="0.34184035"
                           y3="1.25043"
                           yFract="0.14556556"
                           z3="5.29285"
                           zFract="0.61615337"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24954"
                           xFract="0.14546195"
                           y3="1.06961"
                           yFract="0.12451587"
                           z3="8.25485"
                           zFract="0.96096689"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61294"
                           xFract="0.65341581"
                           y3="8.06749"
                           yFract="0.93915586"
                           z3="6.26901"
                           zFract="0.72979049"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47144"
                           xFract="0.86976825"
                           y3="7.54692"
                           yFract="0.87855506"
                           z3="7.40231"
                           zFract="0.86172066"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.09442"
                           xFract="0.47664125"
                           y3="2.8317"
                           yFract="0.32964499"
                           z3="3.40045"
                           zFract="0.39585454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.28258"
                           xFract="0.03289582"
                           y3="3.18753"
                           yFract="0.37106801"
                           z3="0.74068"
                           zFract="0.08622434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.98918"
                           xFract="0.34797761"
                           y3="1.3994"
                           yFract="0.16290751"
                           z3="1.49259"
                           zFract="0.17375598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29251"
                           xFract="0.61611379"
                           y3="1.2928"
                           yFract="0.15049795"
                           z3="7.64111"
                           zFract="0.88951995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.18437"
                           xFract="0.95276215"
                           y3="1.36812"
                           yFract="0.15926613"
                           z3="4.47256"
                           zFract="0.52066144"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.99183"
                           xFract="0.8139357"
                           y3="6.78527"
                           yFract="0.78988956"
                           z3="2.27642"
                           zFract="0.26500351"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20713"
                           xFract="0.4897621"
                           y3="4.01268"
                           yFract="0.4671257"
                           z3="8.35885"
                           zFract="0.97307378"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11937"
                           xFract="0.47954574"
                           y3="8.4886"
                           yFract="0.98817829"
                           z3="4.82198"
                           zFract="0.56133826"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14975"
                           xFract="0.94873195"
                           y3="4.10887"
                           yFract="0.47832341"
                           z3="4.83211"
                           zFract="0.56251752"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89729"
                           xFract="0.45369288"
                           y3="8.42427"
                           yFract="0.98068948"
                           z3="0.40981"
                           zFract="0.04770697"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.71445"
                           xFract="0.78164523"
                           y3="2.02294"
                           yFract="0.2354953"
                           z3="2.11971"
                           zFract="0.24676053"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06351"
                           xFract="0.70586774"
                           y3="6.40319"
                           yFract="0.74541071"
                           z3="6.72521"
                           zFract="0.78289783"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.41336"
                           xFract="0.28094503"
                           y3="6.11342"
                           yFract="0.71167789"
                           z3="6.34076"
                           zFract="0.73814308"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.86365"
                           xFract="0.91542636"
                           y3="4.2311"
                           yFract="0.4925525"
                           z3="7.99991"
                           zFract="0.93128871"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.58717"
                           xFract="0.18476627"
                           y3="5.98971"
                           yFract="0.69727651"
                           z3="2.18666"
                           zFract="0.25455434"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.00377"
                           xFract="0.11685127"
                           y3="0.11885"
                           yFract="0.01383561"
                           z3="4.03469"
                           zFract="0.46968794"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07694"
                           xFract="0.24178157"
                           y3="1.95009"
                           yFract="0.22701466"
                           z3="6.76651"
                           zFract="0.78770566"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.01289"
                           xFract="0.00150056"
                           y3="8.53296"
                           yFract="0.99334234"
                           z3="8.5431"
                           zFract="0.99452277"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.91083"
                           xFract="0.2224443"
                           y3="3.06447"
                           yFract="0.3567423"
                           z3="1.53264"
                           zFract="0.1784183"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.30861"
                           xFract="0.73440042"
                           y3="1.68656"
                           yFract="0.1963365"
                           z3="5.59148"
                           zFract="0.6509176"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69741"
                           xFract="0.54683677"
                           y3="4.6133"
                           yFract="0.53704532"
                           z3="4.17863"
                           zFract="0.48644434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.8089"
                           xFract="0.21057839"
                           y3="2.19703"
                           yFract="0.25576153"
                           z3="3.28214"
                           zFract="0.38208179"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.50621"
                           xFract="0.64099112"
                           y3="5.60165"
                           yFract="0.65210151"
                           z3="2.89137"
                           zFract="0.33659132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47586"
                           xFract="0.8702828"
                           y3="5.76328"
                           yFract="0.67091725"
                           z3="0.77112"
                           zFract="0.08976793"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.55238"
                           xFract="0.87919067"
                           y3="3.47416"
                           yFract="0.4044353"
                           z3="2.99308"
                           zFract="0.34843162"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.02556"
                           xFract="0.70144989"
                           y3="3.01079"
                           yFract="0.35049329"
                           z3="0.11506"
                           zFract="0.01339441"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.09092"
                           xFract="0.94188341"
                           y3="0.87035"
                           yFract="0.10131953"
                           z3="1.55571"
                           zFract="0.18110393"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11337"
                           xFract="0.71167207"
                           y3="0.59526"
                           yFract="0.06929564"
                           z3="3.81484"
                           zFract="0.44409468"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.43609"
                           xFract="0.63282828"
                           y3="7.67401"
                           yFract="0.89334991"
                           z3="1.23967"
                           zFract="0.14431296"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89587"
                           xFract="0.91917717"
                           y3="8.00193"
                           yFract="0.93152387"
                           z3="3.58506"
                           zFract="0.41734543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11341"
                           xFract="0.36243953"
                           y3="6.8365"
                           yFract="0.79585337"
                           z3="8.06908"
                           zFract="0.93934096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.18648"
                           xFract="0.13812098"
                           y3="6.83759"
                           yFract="0.79598025"
                           z3="5.1130"
                           zFract="0.5952166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.77262"
                           xFract="0.32276735"
                           y3="4.95978"
                           yFract="0.57737989"
                           z3="4.38523"
                           zFract="0.51049514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.72659"
                           xFract="0.08458408"
                           y3="5.25122"
                           yFract="0.61130712"
                           z3="7.14096"
                           zFract="0.83129628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.09816"
                           xFract="0.82631383"
                           y3="3.37808"
                           yFract="0.3932504"
                           z3="6.35806"
                           zFract="0.74015702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.57172"
                           xFract="0.53220489"
                           y3="3.34802"
                           yFract="0.38975104"
                           z3="5.69819"
                           zFract="0.66333997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93623"
                           xFract="0.34181358"
                           y3="7.11616"
                           yFract="0.82840926"
                           z3="3.19022"
                           zFract="0.37138116"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78742"
                           xFract="0.09166545"
                           y3="7.16993"
                           yFract="0.83466875"
                           z3="0.8813"
                           zFract="0.10259425"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35976"
                           xFract="0.39111772"
                           y3="4.27173"
                           yFract="0.49728234"
                           z3="1.75744"
                           zFract="0.20458781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.39923"
                           xFract="0.04647532"
                           y3="4.95611"
                           yFract="0.57695265"
                           z3="3.33136"
                           zFract="0.38781161"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.28149"
                           xFract="0.61483092"
                           y3="5.56836"
                           yFract="0.64822615"
                           z3="8.36267"
                           zFract="0.97351848"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.33868"
                           xFract="0.85431334"
                           y3="5.68338"
                           yFract="0.6616159"
                           z3="5.57584"
                           zFract="0.64909691"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66524"
                           xFract="0.31026698"
                           y3="3.95247"
                           yFract="0.46011651"
                           z3="7.10284"
                           zFract="0.82685864"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35259"
                           xFract="0.15745825"
                           y3="3.11647"
                           yFract="0.36279575"
                           z3="5.41604"
                           zFract="0.63049421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93721"
                           xFract="0.34192766"
                           y3="1.25079"
                           yFract="0.14560746"
                           z3="5.30056"
                           zFract="0.61705091"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2493"
                           xFract="0.14543401"
                           y3="1.07253"
                           yFract="0.12485579"
                           z3="8.24967"
                           zFract="0.96036387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61115"
                           xFract="0.65320743"
                           y3="8.06389"
                           yFract="0.93873678"
                           z3="6.26777"
                           zFract="0.72964614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4733"
                           xFract="0.86998478"
                           y3="7.54514"
                           yFract="0.87834785"
                           z3="7.40777"
                           zFract="0.86235628"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.10273"
                           xFract="0.47760864"
                           y3="2.82221"
                           yFract="0.32854024"
                           z3="3.40151"
                           zFract="0.39597794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.27812"
                           xFract="0.03237662"
                           y3="3.18742"
                           yFract="0.37105521"
                           z3="0.73742"
                           zFract="0.08584483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.99576"
                           xFract="0.34874361"
                           y3="1.40322"
                           yFract="0.16335221"
                           z3="1.49876"
                           zFract="0.17447425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28871"
                           xFract="0.61567142"
                           y3="1.29421"
                           yFract="0.15066209"
                           z3="7.6416"
                           zFract="0.88957699"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.18654"
                           xFract="0.95301476"
                           y3="1.3620"
                           yFract="0.15855369"
                           z3="4.46233"
                           zFract="0.51947054"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.97812"
                           xFract="0.81233969"
                           y3="6.78247"
                           yFract="0.7895636"
                           z3="2.27303"
                           zFract="0.26460888"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20539"
                           xFract="0.48955954"
                           y3="4.00587"
                           yFract="0.46633294"
                           z3="8.35001"
                           zFract="0.9720447"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12101"
                           xFract="0.47973666"
                           y3="8.48695"
                           yFract="0.98798621"
                           z3="4.82339"
                           zFract="0.5615024"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15241"
                           xFract="0.94904161"
                           y3="4.11432"
                           yFract="0.47895786"
                           z3="4.81778"
                           zFract="0.56084933"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89746"
                           xFract="0.45371267"
                           y3="8.43119"
                           yFract="0.98149505"
                           z3="0.41307"
                           zFract="0.04808647"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.71456"
                           xFract="0.78165804"
                           y3="2.02691"
                           yFract="0.23595746"
                           z3="2.11888"
                           zFract="0.2466639"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05726"
                           xFract="0.70514017"
                           y3="6.41948"
                           yFract="0.74730707"
                           z3="6.7276"
                           zFract="0.78317605"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.42743"
                           xFract="0.28258295"
                           y3="6.10421"
                           yFract="0.71060573"
                           z3="6.34329"
                           zFract="0.73843761"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.85525"
                           xFract="0.9144485"
                           y3="4.23385"
                           yFract="0.49287264"
                           z3="7.99502"
                           zFract="0.93071946"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.59024"
                           xFract="0.18512365"
                           y3="5.98425"
                           yFract="0.6966409"
                           z3="2.19134"
                           zFract="0.25509915"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.01148"
                           xFract="0.11774881"
                           y3="0.10581"
                           yFract="0.0123176"
                           z3="4.02505"
                           zFract="0.46856573"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07981"
                           xFract="0.24211567"
                           y3="1.95939"
                           yFract="0.22809729"
                           z3="6.76371"
                           zFract="0.78737971"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0197"
                           xFract="0.00229332"
                           y3="8.52433"
                           yFract="0.9923377"
                           z3="8.5394"
                           zFract="0.99409204"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.90456"
                           xFract="0.2217144"
                           y3="3.06738"
                           yFract="0.35708106"
                           z3="1.5296"
                           zFract="0.17806441"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.31687"
                           xFract="0.73536199"
                           y3="1.68448"
                           yFract="0.19609436"
                           z3="5.58681"
                           zFract="0.65037395"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69382"
                           xFract="0.54641885"
                           y3="4.61295"
                           yFract="0.53700458"
                           z3="4.1967"
                           zFract="0.48854791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80667"
                           xFract="0.21031879"
                           y3="2.20283"
                           yFract="0.25643672"
                           z3="3.28395"
                           zFract="0.3822925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.51121"
                           xFract="0.64157318"
                           y3="5.59473"
                           yFract="0.65129594"
                           z3="2.89667"
                           zFract="0.3372083"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47732"
                           xFract="0.87045276"
                           y3="5.76393"
                           yFract="0.67099292"
                           z3="0.77084"
                           zFract="0.08973533"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54961"
                           xFract="0.87886821"
                           y3="3.47175"
                           yFract="0.40415475"
                           z3="2.99453"
                           zFract="0.34860042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.03151"
                           xFract="0.70214255"
                           y3="3.01522"
                           yFract="0.35100899"
                           z3="0.1123"
                           zFract="0.01307311"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.09458"
                           xFract="0.94230948"
                           y3="0.86663"
                           yFract="0.10088648"
                           z3="1.55799"
                           zFract="0.18136935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11187"
                           xFract="0.71149745"
                           y3="0.59498"
                           yFract="0.06926305"
                           z3="3.8188"
                           zFract="0.44455567"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.43961"
                           xFract="0.63323805"
                           y3="7.68574"
                           yFract="0.89471543"
                           z3="1.23662"
                           zFract="0.1439579"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89529"
                           xFract="0.91910965"
                           y3="8.01083"
                           yFract="0.93255994"
                           z3="3.57807"
                           zFract="0.41653171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11332"
                           xFract="0.36242905"
                           y3="6.8355"
                           yFract="0.79573695"
                           z3="8.07596"
                           zFract="0.94014188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.19555"
                           xFract="0.13917684"
                           y3="6.84075"
                           yFract="0.79634812"
                           z3="5.11805"
                           zFract="0.59580448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.77514"
                           xFract="0.3230607"
                           y3="4.94828"
                           yFract="0.57604115"
                           z3="4.3783"
                           zFract="0.50968841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.72002"
                           xFract="0.08381926"
                           y3="5.24849"
                           yFract="0.61098931"
                           z3="7.14487"
                           zFract="0.83175146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.08636"
                           xFract="0.82494017"
                           y3="3.3772"
                           yFract="0.39314795"
                           z3="6.36003"
                           zFract="0.74038635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.56649"
                           xFract="0.53159606"
                           y3="3.34943"
                           yFract="0.38991518"
                           z3="5.70161"
                           zFract="0.6637381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93507"
                           xFract="0.34167854"
                           y3="7.11491"
                           yFract="0.82826374"
                           z3="3.18834"
                           zFract="0.37116231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78503"
                           xFract="0.09138723"
                           y3="7.16802"
                           yFract="0.8344464"
                           z3="0.87855"
                           zFract="0.10227411"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36208"
                           xFract="0.3913878"
                           y3="4.26398"
                           yFract="0.49638014"
                           z3="1.75637"
                           zFract="0.20446325"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.39862"
                           xFract="0.04640431"
                           y3="4.95472"
                           yFract="0.57679084"
                           z3="3.33162"
                           zFract="0.38784188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27675"
                           xFract="0.61427913"
                           y3="5.57416"
                           yFract="0.64890134"
                           z3="8.36415"
                           zFract="0.97369077"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.33031"
                           xFract="0.85333897"
                           y3="5.6872"
                           yFract="0.6620606"
                           z3="5.57018"
                           zFract="0.64843802"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66909"
                           xFract="0.31071517"
                           y3="3.9571"
                           yFract="0.4606555"
                           z3="7.10427"
                           zFract="0.82702511"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.3517"
                           xFract="0.15735464"
                           y3="3.12126"
                           yFract="0.36335336"
                           z3="5.41342"
                           zFract="0.63018921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93818"
                           xFract="0.34204058"
                           y3="1.25098"
                           yFract="0.14562958"
                           z3="5.30828"
                           zFract="0.61794961"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24942"
                           xFract="0.14544798"
                           y3="1.0758"
                           yFract="0.12523646"
                           z3="8.2442"
                           zFract="0.9597271"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60902"
                           xFract="0.65295947"
                           y3="8.06053"
                           yFract="0.93834563"
                           z3="6.26607"
                           zFract="0.72944824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4753"
                           xFract="0.87021761"
                           y3="7.54328"
                           yFract="0.87813132"
                           z3="7.41342"
                           zFract="0.86301401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1112"
                           xFract="0.47859465"
                           y3="2.81258"
                           yFract="0.32741918"
                           z3="3.40264"
                           zFract="0.39610949"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.27353"
                           xFract="0.03184228"
                           y3="3.18743"
                           yFract="0.37105637"
                           z3="0.73401"
                           zFract="0.08544786"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00254"
                           xFract="0.34953288"
                           y3="1.40692"
                           yFract="0.16378293"
                           z3="1.50475"
                           zFract="0.17517156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28473"
                           xFract="0.6152081"
                           y3="1.29543"
                           yFract="0.15080411"
                           z3="7.64198"
                           zFract="0.88962122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.18885"
                           xFract="0.95328367"
                           y3="1.35613"
                           yFract="0.15787035"
                           z3="4.45231"
                           zFract="0.51830409"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.96347"
                           xFract="0.81063425"
                           y3="6.77993"
                           yFract="0.78926792"
                           z3="2.26972"
                           zFract="0.26422355"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20389"
                           xFract="0.48938492"
                           y3="3.99884"
                           yFract="0.46551456"
                           z3="8.34149"
                           zFract="0.97105286"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12303"
                           xFract="0.47997181"
                           y3="8.48511"
                           yFract="0.98777201"
                           z3="4.8242"
                           zFract="0.56159669"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15531"
                           xFract="0.9493792"
                           y3="4.11984"
                           yFract="0.47960046"
                           z3="4.80279"
                           zFract="0.55910431"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89782"
                           xFract="0.45375458"
                           y3="8.43842"
                           yFract="0.98233672"
                           z3="0.41651"
                           zFract="0.04848693"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.71416"
                           xFract="0.78161147"
                           y3="2.03106"
                           yFract="0.23644057"
                           z3="2.11791"
                           zFract="0.24655098"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05132"
                           xFract="0.70444868"
                           y3="6.43524"
                           yFract="0.74914173"
                           z3="6.73039"
                           zFract="0.78350085"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.44126"
                           xFract="0.28419293"
                           y3="6.09437"
                           yFract="0.70946023"
                           z3="6.34666"
                           zFract="0.73882992"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.84703"
                           xFract="0.91349159"
                           y3="4.2369"
                           yFract="0.49322769"
                           z3="7.99048"
                           zFract="0.93019095"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.59347"
                           xFract="0.18549967"
                           y3="5.97899"
                           yFract="0.69602857"
                           z3="2.19585"
                           zFract="0.25562417"/>
                     <atom elementType="O"
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                           x3="1.01929"
                           xFract="0.11865799"
                           y3="0.09258"
                           yFract="0.01077746"
                           z3="4.01563"
                           zFract="0.46746912"/>
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                           id="a44"
                           x3="2.08251"
                           xFract="0.24242998"
                           y3="1.96934"
                           yFract="0.22925559"
                           z3="6.76145"
                           zFract="0.78711661"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.02514"
                           xFract="0.00292661"
                           y3="8.51459"
                           yFract="0.99120385"
                           z3="8.53574"
                           zFract="0.99366597"/>
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                           id="a46"
                           x3="1.89863"
                           xFract="0.22102407"
                           y3="3.06966"
                           yFract="0.35734648"
                           z3="1.52681"
                           zFract="0.17773961"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.32537"
                           xFract="0.7363515"
                           y3="1.68261"
                           yFract="0.19587667"
                           z3="5.58229"
                           zFract="0.64984777"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69013"
                           xFract="0.54598928"
                           y3="4.6122"
                           yFract="0.53691727"
                           z3="4.21499"
                           zFract="0.4906771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;s2;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80429"
                           xFract="0.21004173"
                           y3="2.20865"
                           yFract="0.25711424"
                           z3="3.28583"
                           zFract="0.38251135"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.51631"
                           xFract="0.64216688"
                           y3="5.58781"
                           yFract="0.65049037"
                           z3="2.90198"
                           zFract="0.33782645"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47877"
                           xFract="0.87062156"
                           y3="5.76437"
                           yFract="0.67104414"
                           z3="0.77052"
                           zFract="0.08969808"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54649"
                           xFract="0.878505"
                           y3="3.46895"
                           yFract="0.40382879"
                           z3="2.99595"
                           zFract="0.34876573"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.03754"
                           xFract="0.70284451"
                           y3="3.01994"
                           yFract="0.35155846"
                           z3="0.10976"
                           zFract="0.01277742"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.09817"
                           xFract="0.9427274"
                           y3="0.86294"
                           yFract="0.10045692"
                           z3="1.56026"
                           zFract="0.18163361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.1098"
                           xFract="0.71125647"
                           y3="0.59489"
                           yFract="0.06925257"
                           z3="3.82279"
                           zFract="0.44502015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.44315"
                           xFract="0.63365015"
                           y3="7.69754"
                           yFract="0.8960891"
                           z3="1.23361"
                           zFract="0.1436075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.8949"
                           xFract="0.91906425"
                           y3="8.01913"
                           yFract="0.93352616"
                           z3="3.57079"
                           zFract="0.41568423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11321"
                           xFract="0.36241624"
                           y3="6.83462"
                           yFract="0.79563451"
                           z3="8.08284"
                           zFract="0.94094279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.20467"
                           xFract="0.14023852"
                           y3="6.8441"
                           yFract="0.7967381"
                           z3="5.1231"
                           zFract="0.59639236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.7777"
                           xFract="0.32335872"
                           y3="4.93668"
                           yFract="0.57469076"
                           z3="4.37136"
                           zFract="0.5088805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.71342"
                           xFract="0.08305093"
                           y3="5.24585"
                           yFract="0.61068198"
                           z3="7.14884"
                           zFract="0.83221361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.07437"
                           xFract="0.82354438"
                           y3="3.37607"
                           yFract="0.39301641"
                           z3="6.36213"
                           zFract="0.74063082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.56134"
                           xFract="0.53099653"
                           y3="3.35077"
                           yFract="0.39007117"
                           z3="5.70513"
                           zFract="0.66414787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9339"
                           xFract="0.34154234"
                           y3="7.11372"
                           yFract="0.82812521"
                           z3="3.18647"
                           zFract="0.37094462"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78289"
                           xFract="0.0911381"
                           y3="7.16594"
                           yFract="0.83420427"
                           z3="0.87598"
                           zFract="0.10197493"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36444"
                           xFract="0.39166253"
                           y3="4.25635"
                           yFract="0.49549191"
                           z3="1.75513"
                           zFract="0.20431889"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.39846"
                           xFract="0.04638568"
                           y3="4.95377"
                           yFract="0.57668025"
                           z3="3.33192"
                           zFract="0.3878768"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27191"
                           xFract="0.61371569"
                           y3="5.57998"
                           yFract="0.64957886"
                           z3="8.36558"
                           zFract="0.97385724"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.32188"
                           xFract="0.85235762"
                           y3="5.69108"
                           yFract="0.66251228"
                           z3="5.56442"
                           zFract="0.64776748"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.6731"
                           xFract="0.31118198"
                           y3="3.96173"
                           yFract="0.46119449"
                           z3="7.10579"
                           zFract="0.82720206"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.35059"
                           xFract="0.15722542"
                           y3="3.12614"
                           yFract="0.36392146"
                           z3="5.41075"
                           zFract="0.62987839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.93937"
                           xFract="0.34217911"
                           y3="1.2510"
                           yFract="0.14563191"
                           z3="5.3160"
                           zFract="0.61884831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24991"
                           xFract="0.14550502"
                           y3="1.07942"
                           yFract="0.12565787"
                           z3="8.23844"
                           zFract="0.95905656"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60653"
                           xFract="0.65266961"
                           y3="8.05748"
                           yFract="0.93799058"
                           z3="6.26392"
                           zFract="0.72919795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47743"
                           xFract="0.87046556"
                           y3="7.54134"
                           yFract="0.87790548"
                           z3="7.41923"
                           zFract="0.86369036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.11984"
                           xFract="0.47960046"
                           y3="2.80283"
                           yFract="0.32628416"
                           z3="3.40383"
                           zFract="0.39624802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.2688"
                           xFract="0.03129165"
                           y3="3.18754"
                           yFract="0.37106918"
                           z3="0.73045"
                           zFract="0.08503344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.00951"
                           xFract="0.35034428"
                           y3="1.41051"
                           yFract="0.16420085"
                           z3="1.51054"
                           zFract="0.17584559"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28057"
                           xFract="0.61472382"
                           y3="1.29647"
                           yFract="0.15092518"
                           z3="7.64225"
                           zFract="0.88965266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.1913"
                           xFract="0.95356888"
                           y3="1.35055"
                           yFract="0.15722077"
                           z3="4.44252"
                           zFract="0.51716441"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.94793"
                           xFract="0.8088252"
                           y3="6.77767"
                           yFract="0.78900482"
                           z3="2.26649"
                           zFract="0.26384754"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20269"
                           xFract="0.48924522"
                           y3="3.99165"
                           yFract="0.46467755"
                           z3="8.33329"
                           zFract="0.97009828"/>
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                           id="a35"
                           x3="4.12544"
                           xFract="0.48025237"
                           y3="8.48313"
                           yFract="0.98754151"
                           z3="4.82439"
                           zFract="0.56161881"/>
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                           id="a36"
                           x3="8.15838"
                           xFract="0.94973659"
                           y3="4.12543"
                           yFract="0.4802512"
                           z3="4.78728"
                           zFract="0.55729875"/>
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                           id="a37"
                           x3="3.89836"
                           xFract="0.45381744"
                           y3="8.44597"
                           yFract="0.98321563"
                           z3="0.42011"
                           zFract="0.04890601"/>
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                           id="a38"
                           x3="6.71326"
                           xFract="0.7815067"
                           y3="2.03538"
                           yFract="0.23694347"
                           z3="2.11676"
                           zFract="0.24641711"/>
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                           id="a39"
                           x3="6.04577"
                           xFract="0.70380259"
                           y3="6.45023"
                           yFract="0.75088675"
                           z3="6.73359"
                           zFract="0.78387337"/>
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                           id="a40"
                           x3="2.45479"
                           xFract="0.28576799"
                           y3="6.0839"
                           yFract="0.70824139"
                           z3="6.35087"
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                           x3="7.83897"
                           xFract="0.9125533"
                           y3="4.24021"
                           yFract="0.49361302"
                           z3="7.98631"
                           zFract="0.92970551"/>
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                           xFract="0.18589198"
                           y3="5.97395"
                           yFract="0.69544185"
                           z3="2.20014"
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                           x3="1.02719"
                           xFract="0.11957765"
                           y3="0.07915"
                           yFract="0.00921404"
                           z3="4.00644"
                           zFract="0.46639929"/>
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                           id="a44"
                           x3="2.08503"
                           xFract="0.24272334"
                           y3="1.97996"
                           yFract="0.23049189"
                           z3="6.75976"
                           zFract="0.78691988"/>
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                           xFract="0.00340739"
                           y3="8.5039"
                           yFract="0.9899594"
                           z3="8.53212"
                           zFract="0.99324456"/>
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                           x3="1.89307"
                           xFract="0.22037682"
                           y3="3.07129"
                           yFract="0.35753624"
                           z3="1.52429"
                           zFract="0.17744626"/>
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                           x3="6.3341"
                           xFract="0.73736778"
                           y3="1.68095"
                           yFract="0.19568342"
                           z3="5.57791"
                           zFract="0.64933788"/>
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                           x3="4.68641"
                           xFract="0.54555623"
                           y3="4.6111"
                           yFract="0.53678921"
                           z3="4.23343"
                           zFract="0.49282374"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.80175"
                           xFract="0.20974604"
                           y3="2.2145"
                           yFract="0.25779526"
                           z3="3.28776"
                           zFract="0.38273603"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.52151"
                           xFract="0.64277222"
                           y3="5.58088"
                           yFract="0.64968363"
                           z3="2.90732"
                           zFract="0.3384481"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48021"
                           xFract="0.87078919"
                           y3="5.7646"
                           yFract="0.67107091"
                           z3="0.77016"
                           zFract="0.08965617"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.54301"
                           xFract="0.87809989"
                           y3="3.46576"
                           yFract="0.40345744"
                           z3="2.99734"
                           zFract="0.34892754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.04365"
                           xFract="0.70355579"
                           y3="3.02496"
                           yFract="0.35214285"
                           z3="0.10744"
                           zFract="0.01250735"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.10169"
                           xFract="0.94313717"
                           y3="0.85929"
                           yFract="0.10003201"
                           z3="1.5625"
                           zFract="0.18189437"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10715"
                           xFract="0.71094798"
                           y3="0.59501"
                           yFract="0.06926654"
                           z3="3.8268"
                           zFract="0.44548697"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.44671"
                           xFract="0.63406458"
                           y3="7.70943"
                           yFract="0.89747324"
                           z3="1.23066"
                           zFract="0.14326408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.8947"
                           xFract="0.91904097"
                           y3="8.0268"
                           yFract="0.93441904"
                           z3="3.56318"
                           zFract="0.41479833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11309"
                           xFract="0.36240227"
                           y3="6.83388"
                           yFract="0.79554836"
                           z3="8.0897"
                           zFract="0.94174138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.21384"
                           xFract="0.14130603"
                           y3="6.84762"
                           yFract="0.79714787"
                           z3="5.12816"
                           zFract="0.59698141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.78028"
                           xFract="0.32365906"
                           y3="4.92498"
                           yFract="0.57332874"
                           z3="4.36441"
                           zFract="0.50807144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.70678"
                           xFract="0.08227796"
                           y3="5.24332"
                           yFract="0.61038746"
                           z3="7.15286"
                           zFract="0.83268159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.06222"
                           xFract="0.82212997"
                           y3="3.3747"
                           yFract="0.39285692"
                           z3="6.36435"
                           zFract="0.74088925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.55626"
                           xFract="0.53040516"
                           y3="3.35204"
                           yFract="0.39021902"
                           z3="5.70875"
                           zFract="0.66456928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93271"
                           xFract="0.34140381"
                           y3="7.11259"
                           yFract="0.82799366"
                           z3="3.18461"
                           zFract="0.37072809"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78102"
                           xFract="0.09092041"
                           y3="7.16368"
                           yFract="0.83394117"
                           z3="0.87361"
                           zFract="0.10169904"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36685"
                           xFract="0.39194309"
                           y3="4.24885"
                           yFract="0.49461882"
                           z3="1.75373"
                           zFract="0.20415592"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.39876"
                           xFract="0.04642061"
                           y3="4.95327"
                           yFract="0.57662204"
                           z3="3.33226"
                           zFract="0.38791638"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26696"
                           xFract="0.61313945"
                           y3="5.5858"
                           yFract="0.65025638"
                           z3="8.36698"
                           zFract="0.97402021"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.31337"
                           xFract="0.85136695"
                           y3="5.69503"
                           yFract="0.6629721"
                           z3="5.55856"
                           zFract="0.6470853"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.67727"
                           xFract="0.31166742"
                           y3="3.96639"
                           yFract="0.46173697"
                           z3="7.10741"
                           zFract="0.82739065"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34924"
                           xFract="0.15706827"
                           y3="3.13111"
                           yFract="0.36450003"
                           z3="5.40805"
                           zFract="0.62956407"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94079"
                           xFract="0.34234442"
                           y3="1.25085"
                           yFract="0.14561445"
                           z3="5.32372"
                           zFract="0.61974702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25073"
                           xFract="0.14560048"
                           y3="1.08337"
                           yFract="0.1261177"
                           z3="8.2324"
                           zFract="0.95835343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60367"
                           xFract="0.65233667"
                           y3="8.05477"
                           yFract="0.9376751"
                           z3="6.2613"
                           zFract="0.72889295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47968"
                           xFract="0.87072749"
                           y3="7.53931"
                           yFract="0.87766916"
                           z3="7.42521"
                           zFract="0.86438651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.12865"
                           xFract="0.48062605"
                           y3="2.79294"
                           yFract="0.32513285"
                           z3="3.40508"
                           zFract="0.39639353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.26394"
                           xFract="0.03072589"
                           y3="3.18777"
                           yFract="0.37109595"
                           z3="0.72673"
                           zFract="0.08460038"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.01668"
                           xFract="0.35117896"
                           y3="1.41399"
                           yFract="0.16460597"
                           z3="1.51615"
                           zFract="0.17649866"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27621"
                           xFract="0.61421626"
                           y3="1.29733"
                           yFract="0.1510253"
                           z3="7.64242"
                           zFract="0.88967245"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.19392"
                           xFract="0.95387388"
                           y3="1.34526"
                           yFract="0.15660494"
                           z3="4.43295"
                           zFract="0.51605034"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.93152"
                           xFract="0.80691487"
                           y3="6.77571"
                           yFract="0.78877666"
                           z3="2.26334"
                           zFract="0.26348084"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20184"
                           xFract="0.48914627"
                           y3="3.98431"
                           yFract="0.46382309"
                           z3="8.32546"
                           zFract="0.96918677"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12821"
                           xFract="0.48057483"
                           y3="8.48101"
                           yFract="0.98729472"
                           z3="4.82398"
                           zFract="0.56157108"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.16155"
                           xFract="0.95010561"
                           y3="4.13106"
                           yFract="0.4809066"
                           z3="4.77139"
                           zFract="0.55544896"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89908"
                           xFract="0.45390126"
                           y3="8.45383"
                           yFract="0.98413063"
                           z3="0.42387"
                           zFract="0.04934372"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.71187"
                           xFract="0.78134489"
                           y3="2.03982"
                           yFract="0.23746034"
                           z3="2.11539"
                           zFract="0.24625762"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04069"
                           xFract="0.70321121"
                           y3="6.46421"
                           yFract="0.75251419"
                           z3="6.73727"
                           zFract="0.78430176"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.46797"
                           xFract="0.28730231"
                           y3="6.07283"
                           yFract="0.70695271"
                           z3="6.35592"
                           zFract="0.73990789"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.83107"
                           xFract="0.91163364"
                           y3="4.24377"
                           yFract="0.49402745"
                           z3="7.98251"
                           zFract="0.92926314"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.60034"
                           xFract="0.18629942"
                           y3="5.96915"
                           yFract="0.69488307"
                           z3="2.20419"
                           zFract="0.25659505"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.03518"
                           xFract="0.12050779"
                           y3="0.06552"
                           yFract="0.00762734"
                           z3="3.99749"
                           zFract="0.4653574"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.08733"
                           xFract="0.24299109"
                           y3="1.99125"
                           yFract="0.23180619"
                           z3="6.75867"
                           zFract="0.78679299"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.03216"
                           xFract="0.00374382"
                           y3="8.49242"
                           yFract="0.98862298"
                           z3="8.52854"
                           zFract="0.9928278"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88787"
                           xFract="0.21977148"
                           y3="3.07225"
                           yFract="0.35764799"
                           z3="1.52203"
                           zFract="0.17718316"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.34308"
                           xFract="0.73841316"
                           y3="1.6795"
                           yFract="0.19551462"
                           z3="5.57367"
                           zFract="0.6488443"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68273"
                           xFract="0.54512783"
                           y3="4.60971"
                           yFract="0.5366274"
                           z3="4.25191"
                           zFract="0.49497504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79906"
                           xFract="0.20943289"
                           y3="2.22038"
                           yFract="0.25847976"
                           z3="3.28975"
                           zFract="0.38296769"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.52678"
                           xFract="0.64338572"
                           y3="5.57392"
                           yFract="0.6488734"
                           z3="2.9127"
                           zFract="0.33907439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48164"
                           xFract="0.87095566"
                           y3="5.76461"
                           yFract="0.67107208"
                           z3="0.76975"
                           zFract="0.08960844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.53918"
                           xFract="0.87765403"
                           y3="3.4622"
                           yFract="0.40304301"
                           z3="2.99869"
                           zFract="0.3490847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.04983"
                           xFract="0.70427522"
                           y3="3.03026"
                           yFract="0.35275984"
                           z3="0.10533"
                           zFract="0.01226172"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.10514"
                           xFract="0.94353879"
                           y3="0.85567"
                           yFract="0.0996106"
                           z3="1.56471"
                           zFract="0.18215164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10392"
                           xFract="0.71057197"
                           y3="0.59533"
                           yFract="0.06930379"
                           z3="3.83083"
                           zFract="0.44595611"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.45029"
                           xFract="0.63448133"
                           y3="7.72139"
                           yFract="0.89886553"
                           z3="1.22775"
                           zFract="0.14292532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89469"
                           xFract="0.9190398"
                           y3="8.03381"
                           yFract="0.93523509"
                           z3="3.55525"
                           zFract="0.41387518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11294"
                           xFract="0.36238481"
                           y3="6.83327"
                           yFract="0.79547735"
                           z3="8.09657"
                           zFract="0.94254114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.22308"
                           xFract="0.14238168"
                           y3="6.85131"
                           yFract="0.79757743"
                           z3="5.13321"
                           zFract="0.59756929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.78287"
                           xFract="0.32396057"
                           y3="4.9132"
                           yFract="0.5719574"
                           z3="4.35743"
                           zFract="0.50725888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.70012"
                           xFract="0.08150265"
                           y3="5.24087"
                           yFract="0.61010225"
                           z3="7.15694"
                           zFract="0.83315655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.0499"
                           xFract="0.82069577"
                           y3="3.37309"
                           yFract="0.3926695"
                           z3="6.36669"
                           zFract="0.74116166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.55125"
                           xFract="0.52982193"
                           y3="3.35323"
                           yFract="0.39035755"
                           z3="5.71249"
                           zFract="0.66500466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93152"
                           xFract="0.34126528"
                           y3="7.11152"
                           yFract="0.8278691"
                           z3="3.18277"
                           zFract="0.37051389"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77942"
                           xFract="0.09073415"
                           y3="7.16122"
                           yFract="0.8336548"
                           z3="0.87145"
                           zFract="0.10144759"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3693"
                           xFract="0.3922283"
                           y3="4.24146"
                           yFract="0.49375853"
                           z3="1.75217"
                           zFract="0.20397431"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.39954"
                           xFract="0.04651141"
                           y3="4.95323"
                           yFract="0.57661739"
                           z3="3.33261"
                           zFract="0.38795712"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26191"
                           xFract="0.61255157"
                           y3="5.59162"
                           yFract="0.6509339"
                           z3="8.36834"
                           zFract="0.97417853"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.30479"
                           xFract="0.85036813"
                           y3="5.69904"
                           yFract="0.66343892"
                           z3="5.55261"
                           zFract="0.64639265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68157"
                           xFract="0.312168"
                           y3="3.97107"
                           yFract="0.46228178"
                           z3="7.10911"
                           zFract="0.82758855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34766"
                           xFract="0.15688433"
                           y3="3.13619"
                           yFract="0.3650914"
                           z3="5.40531"
                           zFract="0.6292451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94243"
                           xFract="0.34253533"
                           y3="1.25052"
                           yFract="0.14557603"
                           z3="5.33144"
                           zFract="0.62064572"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25186"
                           xFract="0.14573203"
                           y3="1.08764"
                           yFract="0.12661478"
                           z3="8.22607"
                           zFract="0.95761654"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60044"
                           xFract="0.65196066"
                           y3="8.05245"
                           yFract="0.93740502"
                           z3="6.25818"
                           zFract="0.72852975"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48202"
                           xFract="0.8709999"
                           y3="7.53719"
                           yFract="0.87742237"
                           z3="7.43132"
                           zFract="0.86509779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13763"
                           xFract="0.48167143"
                           y3="2.78292"
                           yFract="0.32396639"
                           z3="3.40639"
                           zFract="0.39654603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.25893"
                           xFract="0.03014266"
                           y3="3.18809"
                           yFract="0.3711332"
                           z3="0.72286"
                           zFract="0.08414987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.02404"
                           xFract="0.35203575"
                           y3="1.41736"
                           yFract="0.16499828"
                           z3="1.52156"
                           zFract="0.17712845"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27168"
                           xFract="0.61368892"
                           y3="1.29801"
                           yFract="0.15110446"
                           z3="7.64249"
                           zFract="0.88968059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.19671"
                           xFract="0.95419867"
                           y3="1.34029"
                           yFract="0.15602637"
                           z3="4.42362"
                           zFract="0.51496422"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.91431"
                           xFract="0.80491141"
                           y3="6.77409"
                           yFract="0.78858807"
                           z3="2.26027"
                           zFract="0.26312345"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.2014"
                           xFract="0.48909505"
                           y3="3.97687"
                           yFract="0.46295698"
                           z3="8.31801"
                           zFract="0.9683195"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13133"
                           xFract="0.48093804"
                           y3="8.47881"
                           yFract="0.98703861"
                           z3="4.82297"
                           zFract="0.56145351"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.16473"
                           xFract="0.95047581"
                           y3="4.1367"
                           yFract="0.48156317"
                           z3="4.75526"
                           zFract="0.55357122"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.89997"
                           xFract="0.45400486"
                           y3="8.46201"
                           yFract="0.98508288"
                           z3="0.42776"
                           zFract="0.04979657"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.70999"
                           xFract="0.78112603"
                           y3="2.04435"
                           yFract="0.23798769"
                           z3="2.11378"
                           zFract="0.2460702"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03618"
                           xFract="0.70268619"
                           y3="6.47698"
                           yFract="0.75400078"
                           z3="6.74147"
                           zFract="0.78479069"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.48075"
                           xFract="0.28879006"
                           y3="6.06117"
                           yFract="0.70559534"
                           z3="6.3618"
                           zFract="0.7405924"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.82332"
                           xFract="0.91073145"
                           y3="4.24756"
                           yFract="0.49446865"
                           z3="7.97909"
                           zFract="0.92886501"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.60392"
                           xFract="0.18671617"
                           y3="5.96461"
                           yFract="0.69435456"
                           z3="2.20796"
                           zFract="0.25703392"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.04324"
                           xFract="0.12144607"
                           y3="0.0517"
                           yFract="0.00601852"
                           z3="3.9888"
                           zFract="0.46434578"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.0894"
                           xFract="0.24323207"
                           y3="2.00319"
                           yFract="0.23319615"
                           z3="6.75822"
                           zFract="0.7867406"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.03392"
                           xFract="0.00394871"
                           y3="8.48035"
                           yFract="0.98721789"
                           z3="8.52498"
                           zFract="0.99241337"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.88305"
                           xFract="0.21921037"
                           y3="3.07254"
                           yFract="0.35768175"
                           z3="1.52005"
                           zFract="0.17695267"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.35231"
                           xFract="0.73948765"
                           y3="1.67827"
                           yFract="0.19537144"
                           z3="5.56956"
                           zFract="0.64836584"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.67916"
                           xFract="0.54471224"
                           y3="4.60809"
                           yFract="0.53643881"
                           z3="4.27036"
                           zFract="0.49712285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79623"
                           xFract="0.20910344"
                           y3="2.22629"
                           yFract="0.25916776"
                           z3="3.29177"
                           zFract="0.38320284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.53212"
                           xFract="0.64400736"
                           y3="5.56694"
                           yFract="0.64806084"
                           z3="2.91813"
                           zFract="0.33970651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48304"
                           xFract="0.87111864"
                           y3="5.7644"
                           yFract="0.67104763"
                           z3="0.7693"
                           zFract="0.08955606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.5350"
                           xFract="0.87716743"
                           y3="3.45826"
                           yFract="0.40258434"
                           z3="3.00002"
                           zFract="0.34923953"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.05608"
                           xFract="0.7050028"
                           y3="3.03584"
                           yFract="0.35340942"
                           z3="0.10344"
                           zFract="0.0120417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.10851"
                           xFract="0.9439311"
                           y3="0.8521"
                           yFract="0.09919501"
                           z3="1.56689"
                           zFract="0.18240542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10009"
                           xFract="0.71012611"
                           y3="0.59585"
                           yFract="0.06936433"
                           z3="3.83488"
                           zFract="0.44642758"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.45389"
                           xFract="0.63490042"
                           y3="7.73341"
                           yFract="0.90026481"
                           z3="1.22489"
                           zFract="0.14259238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89485"
                           xFract="0.91905843"
                           y3="8.04013"
                           yFract="0.93597082"
                           z3="3.54698"
                           zFract="0.41291245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11277"
                           xFract="0.36236502"
                           y3="6.83279"
                           yFract="0.79542148"
                           z3="8.10342"
                           zFract="0.94333856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.2324"
                           xFract="0.14346664"
                           y3="6.85516"
                           yFract="0.79802562"
                           z3="5.13829"
                           zFract="0.59816067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.78547"
                           xFract="0.32426324"
                           y3="4.90133"
                           yFract="0.57057558"
                           z3="4.35043"
                           zFract="0.50644399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.69346"
                           xFract="0.08072734"
                           y3="5.23854"
                           yFract="0.60983101"
                           z3="7.16105"
                           zFract="0.83363501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.03743"
                           xFract="0.81924411"
                           y3="3.37125"
                           yFract="0.3924553"
                           z3="6.36913"
                           zFract="0.7414457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.54632"
                           xFract="0.52924802"
                           y3="3.35434"
                           yFract="0.39048677"
                           z3="5.71634"
                           zFract="0.66545285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93031"
                           xFract="0.34112442"
                           y3="7.11051"
                           yFract="0.82775153"
                           z3="3.18095"
                           zFract="0.37030202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77811"
                           xFract="0.09058165"
                           y3="7.15854"
                           yFract="0.83334281"
                           z3="0.86954"
                           zFract="0.10122524"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3718"
                           xFract="0.39251933"
                           y3="4.23419"
                           yFract="0.49291222"
                           z3="1.75044"
                           zFract="0.20377292"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40081"
                           xFract="0.04665925"
                           y3="4.95365"
                           yFract="0.57666628"
                           z3="3.33296"
                           zFract="0.38799787"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.25676"
                           xFract="0.61195204"
                           y3="5.59743"
                           yFract="0.65161025"
                           z3="8.36967"
                           zFract="0.97433336"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.29614"
                           xFract="0.84936116"
                           y3="5.70311"
                           yFract="0.66391272"
                           z3="5.54656"
                           zFract="0.64568836"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68599"
                           xFract="0.31268254"
                           y3="3.97578"
                           yFract="0.46283009"
                           z3="7.11089"
                           zFract="0.82779576"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34584"
                           xFract="0.15667246"
                           y3="3.14136"
                           yFract="0.36569325"
                           z3="5.40255"
                           zFract="0.62892381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94432"
                           xFract="0.34275535"
                           y3="1.24999"
                           yFract="0.14551433"
                           z3="5.33914"
                           zFract="0.6215421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25327"
                           xFract="0.14589617"
                           y3="1.09219"
                           yFract="0.12714446"
                           z3="8.21948"
                           zFract="0.95684938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59681"
                           xFract="0.65153808"
                           y3="8.05057"
                           yFract="0.93718617"
                           z3="6.25456"
                           zFract="0.72810833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48445"
                           xFract="0.87128278"
                           y3="7.53496"
                           yFract="0.87716277"
                           z3="7.43757"
                           zFract="0.86582537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14678"
                           xFract="0.48273661"
                           y3="2.77277"
                           yFract="0.32278481"
                           z3="3.40776"
                           zFract="0.39670552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.25379"
                           xFract="0.0295443"
                           y3="3.18853"
                           yFract="0.37118443"
                           z3="0.71883"
                           zFract="0.08368072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03159"
                           xFract="0.35291466"
                           y3="1.42063"
                           yFract="0.16537895"
                           z3="1.52678"
                           zFract="0.17773612"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26696"
                           xFract="0.61313945"
                           y3="1.29852"
                           yFract="0.15116383"
                           z3="7.64247"
                           zFract="0.88967827"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.19969"
                           xFract="0.95454558"
                           y3="1.33566"
                           yFract="0.15548738"
                           z3="4.41454"
                           zFract="0.51390719"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.89635"
                           xFract="0.80282065"
                           y3="6.77281"
                           yFract="0.78843906"
                           z3="2.25727"
                           zFract="0.26277422"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20144"
                           xFract="0.48909971"
                           y3="3.96934"
                           yFract="0.46208039"
                           z3="8.31099"
                           zFract="0.96750228"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13479"
                           xFract="0.48134082"
                           y3="8.47655"
                           yFract="0.98677552"
                           z3="4.82139"
                           zFract="0.56126958"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.16786"
                           xFract="0.95084018"
                           y3="4.14232"
                           yFract="0.48221741"
                           z3="4.73904"
                           zFract="0.55168301"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90104"
                           xFract="0.45412942"
                           y3="8.4705"
                           yFract="0.98607123"
                           z3="0.43177"
                           zFract="0.05026338"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.70763"
                           xFract="0.7808513"
                           y3="2.04895"
                           yFract="0.23852318"
                           z3="2.11188"
                           zFract="0.24584902"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03229"
                           xFract="0.70223335"
                           y3="6.4883"
                           yFract="0.75531857"
                           z3="6.74622"
                           zFract="0.78534365"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.49308"
                           xFract="0.29022542"
                           y3="6.04894"
                           yFract="0.70417162"
                           z3="6.36851"
                           zFract="0.74137353"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.81571"
                           xFract="0.90984555"
                           y3="4.25156"
                           yFract="0.4949343"
                           z3="7.97605"
                           zFract="0.92851111"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.60759"
                           xFract="0.18714341"
                           y3="5.96035"
                           yFract="0.69385864"
                           z3="2.21143"
                           zFract="0.25743787"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.05138"
                           xFract="0.12239367"
                           y3="0.03768"
                           yFract="0.00438642"
                           z3="3.98039"
                           zFract="0.46336675"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09124"
                           xFract="0.24344627"
                           y3="2.01577"
                           yFract="0.23466062"
                           z3="6.75841"
                           zFract="0.78676272"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.03466"
                           xFract="0.00403485"
                           y3="8.46791"
                           yFract="0.98576972"
                           z3="8.52144"
                           zFract="0.99200127"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.87861"
                           xFract="0.2186935"
                           y3="3.07213"
                           yFract="0.35763402"
                           z3="1.51836"
                           zFract="0.17675593"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.36179"
                           xFract="0.74059124"
                           y3="1.67725"
                           yFract="0.1952527"
                           z3="5.56558"
                           zFract="0.64790252"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.67578"
                           xFract="0.54431877"
                           y3="4.60628"
                           yFract="0.5362281"
                           z3="4.28868"
                           zFract="0.49925553"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79327"
                           xFract="0.20875886"
                           y3="2.23222"
                           yFract="0.25985809"
                           z3="3.29384"
                           zFract="0.38344382"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.5375"
                           xFract="0.64463366"
                           y3="5.55992"
                           yFract="0.64724362"
                           z3="2.92362"
                           zFract="0.34034562"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48441"
                           xFract="0.87127812"
                           y3="5.76398"
                           yFract="0.67099874"
                           z3="0.76882"
                           zFract="0.08950018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.53049"
                           xFract="0.87664241"
                           y3="3.45396"
                           yFract="0.40208377"
                           z3="3.00131"
                           zFract="0.3493897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.06239"
                           xFract="0.70573736"
                           y3="3.04167"
                           yFract="0.3540881"
                           z3="0.10177"
                           zFract="0.01184729"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.11182"
                           xFract="0.94431643"
                           y3="0.84858"
                           yFract="0.09878523"
                           z3="1.56903"
                           zFract="0.18265455"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.09567"
                           xFract="0.70961157"
                           y3="0.59657"
                           yFract="0.06944814"
                           z3="3.83895"
                           zFract="0.44690138"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.4575"
                           xFract="0.63532067"
                           y3="7.74549"
                           yFract="0.90167107"
                           z3="1.22208"
                           zFract="0.14226526"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.8952"
                           xFract="0.91909917"
                           y3="8.04573"
                           yFract="0.93662273"
                           z3="3.53836"
                           zFract="0.41190898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11258"
                           xFract="0.3623429"
                           y3="6.83245"
                           yFract="0.79538189"
                           z3="8.11027"
                           zFract="0.94413599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.24179"
                           xFract="0.14455975"
                           y3="6.85917"
                           yFract="0.79849243"
                           z3="5.14338"
                           zFract="0.5987532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.78806"
                           xFract="0.32456475"
                           y3="4.88939"
                           yFract="0.56918562"
                           z3="4.34339"
                           zFract="0.50562445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.68678"
                           xFract="0.07994971"
                           y3="5.2363"
                           yFract="0.60957024"
                           z3="7.1652"
                           zFract="0.83411812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02482"
                           xFract="0.81777615"
                           y3="3.36918"
                           yFract="0.39221433"
                           z3="6.37166"
                           zFract="0.74174023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.54148"
                           xFract="0.52868458"
                           y3="3.35535"
                           yFract="0.39060434"
                           z3="5.72032"
                           zFract="0.66591617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92909"
                           xFract="0.34098239"
                           y3="7.10957"
                           yFract="0.8276421"
                           z3="3.17914"
                           zFract="0.37009131"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77711"
                           xFract="0.09046524"
                           y3="7.15563"
                           yFract="0.83300405"
                           z3="0.86788"
                           zFract="0.10103199"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37434"
                           xFract="0.39281501"
                           y3="4.22703"
                           yFract="0.4920787"
                           z3="1.74855"
                           zFract="0.2035529"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40258"
                           xFract="0.0468653"
                           y3="4.95454"
                           yFract="0.57676989"
                           z3="3.33327"
                           zFract="0.38803396"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.25149"
                           xFract="0.61133855"
                           y3="5.60323"
                           yFract="0.65228545"
                           z3="8.37097"
                           zFract="0.9744847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.28743"
                           xFract="0.84834721"
                           y3="5.70723"
                           yFract="0.66439234"
                           z3="5.54044"
                           zFract="0.64497591"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.6905"
                           xFract="0.31320756"
                           y3="3.98053"
                           yFract="0.46338305"
                           z3="7.11273"
                           zFract="0.82800996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34379"
                           xFract="0.15643382"
                           y3="3.14663"
                           yFract="0.36630675"
                           z3="5.39976"
                           zFract="0.62859902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94643"
                           xFract="0.34300098"
                           y3="1.24927"
                           yFract="0.14543052"
                           z3="5.34681"
                           zFract="0.62243498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25493"
                           xFract="0.14608941"
                           y3="1.09701"
                           yFract="0.12770557"
                           z3="8.21263"
                           zFract="0.95605196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59279"
                           xFract="0.6510701"
                           y3="8.04915"
                           yFract="0.93702086"
                           z3="6.25044"
                           zFract="0.72762871"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48694"
                           xFract="0.87157265"
                           y3="7.53263"
                           yFract="0.87689153"
                           z3="7.44392"
                           zFract="0.86656458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1561"
                           xFract="0.48382157"
                           y3="2.7625"
                           yFract="0.32158925"
                           z3="3.40919"
                           zFract="0.39687199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.24852"
                           xFract="0.02893081"
                           y3="3.18907"
                           yFract="0.37124729"
                           z3="0.71464"
                           zFract="0.08319296"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.03931"
                           xFract="0.35381337"
                           y3="1.42379"
                           yFract="0.16574681"
                           z3="1.5318"
                           zFract="0.17832051"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.26206"
                           xFract="0.61256903"
                           y3="1.29886"
                           yFract="0.15120341"
                           z3="7.64237"
                           zFract="0.88966663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.20287"
                           xFract="0.95491577"
                           y3="1.3314"
                           yFract="0.15499147"
                           z3="4.40573"
                           zFract="0.5128816"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.87771"
                           xFract="0.80065072"
                           y3="6.77192"
                           yFract="0.78833545"
                           z3="2.25435"
                           zFract="0.26243429"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20199"
                           xFract="0.48916374"
                           y3="3.96178"
                           yFract="0.46120031"
                           z3="8.30444"
                           zFract="0.96673978"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13856"
                           xFract="0.4817797"
                           y3="8.47427"
                           yFract="0.9865101"
                           z3="4.81923"
                           zFract="0.56101813"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17084"
                           xFract="0.95118709"
                           y3="4.14789"
                           yFract="0.48286583"
                           z3="4.72288"
                           zFract="0.54980179"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90227"
                           xFract="0.45427261"
                           y3="8.47929"
                           yFract="0.98709449"
                           z3="0.43589"
                           zFract="0.050743"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.70481"
                           xFract="0.78052302"
                           y3="2.05357"
                           yFract="0.23906101"
                           z3="2.10966"
                           zFract="0.24559058"/>
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                           x3="6.02912"
                           xFract="0.70186432"
                           y3="6.49802"
                           yFract="0.7564501"
                           z3="6.75158"
                           zFract="0.78596762"/>
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                           x3="2.50489"
                           xFract="0.29160025"
                           y3="6.03619"
                           yFract="0.70268736"
                           z3="6.37604"
                           zFract="0.74225011"/>
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                           id="a41"
                           x3="7.80824"
                           xFract="0.90897595"
                           y3="4.25574"
                           yFract="0.4954209"
                           z3="7.97339"
                           zFract="0.92820146"/>
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                           x3="1.61133"
                           xFract="0.18757879"
                           y3="5.95637"
                           yFract="0.69339532"
                           z3="2.21455"
                           zFract="0.25780108"/>
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                           xFract="0.12334592"
                           y3="0.02347"
                           yFract="0.0027322"
                           z3="3.97228"
                           zFract="0.46242264"/>
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                           x3="2.09285"
                           xFract="0.24363369"
                           y3="2.02899"
                           yFract="0.23619959"
                           z3="6.75926"
                           zFract="0.78686167"/>
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                           x3="0.03453"
                           xFract="0.00401972"
                           y3="8.45533"
                           yFract="0.98430525"
                           z3="8.51792"
                           zFract="0.9915915"/>
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                           id="a46"
                           x3="1.87454"
                           xFract="0.2182197"
                           y3="3.07102"
                           yFract="0.35750481"
                           z3="1.51695"
                           zFract="0.17659179"/>
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                           id="a47"
                           x3="6.37153"
                           xFract="0.74172509"
                           y3="1.67644"
                           yFract="0.1951584"
                           z3="5.56172"
                           zFract="0.64745317"/>
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                           id="a48"
                           x3="4.67266"
                           xFract="0.54395556"
                           y3="4.60434"
                           yFract="0.53600226"
                           z3="4.30678"
                           zFract="0.50136259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O3O1O3O0O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.79018"
                           xFract="0.20839915"
                           y3="2.23818"
                           yFract="0.2605519"
                           z3="3.29595"
                           zFract="0.38368945"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.54291"
                           xFract="0.64526345"
                           y3="5.55285"
                           yFract="0.64642059"
                           z3="2.92919"
                           zFract="0.34099403"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48573"
                           xFract="0.87143179"
                           y3="5.76335"
                           yFract="0.6709254"
                           z3="0.7683"
                           zFract="0.08943965"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.52565"
                           xFract="0.87607897"
                           y3="3.44931"
                           yFract="0.40154245"
                           z3="3.00258"
                           zFract="0.34953754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.06875"
                           xFract="0.70647775"
                           y3="3.04776"
                           yFract="0.35479705"
                           z3="0.10031"
                           zFract="0.01167733"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.11505"
                           xFract="0.94469244"
                           y3="0.84512"
                           yFract="0.09838245"
                           z3="1.57113"
                           zFract="0.18289901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.09066"
                           xFract="0.70902834"
                           y3="0.59747"
                           yFract="0.06955292"
                           z3="3.84305"
                           zFract="0.44737867"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.46111"
                           xFract="0.63574092"
                           y3="7.75763"
                           yFract="0.90308432"
                           z3="1.21934"
                           zFract="0.14194629"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.8957"
                           xFract="0.91915738"
                           y3="8.05058"
                           yFract="0.93718733"
                           z3="3.5294"
                           zFract="0.41086592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11236"
                           xFract="0.36231729"
                           y3="6.83225"
                           yFract="0.79535861"
                           z3="8.11711"
                           zFract="0.94493225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.25127"
                           xFract="0.14566334"
                           y3="6.86333"
                           yFract="0.79897671"
                           z3="5.14848"
                           zFract="0.59934691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.79065"
                           xFract="0.32486626"
                           y3="4.8774"
                           yFract="0.56778983"
                           z3="4.33631"
                           zFract="0.50480025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.68011"
                           xFract="0.07917324"
                           y3="5.23417"
                           yFract="0.60932229"
                           z3="7.16938"
                           zFract="0.83460472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.01209"
                           xFract="0.81629422"
                           y3="3.36689"
                           yFract="0.39194774"
                           z3="6.37428"
                           zFract="0.74204523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.53672"
                           xFract="0.52813046"
                           y3="3.35627"
                           yFract="0.39071144"
                           z3="5.72443"
                           zFract="0.66639463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92787"
                           xFract="0.34084037"
                           y3="7.10869"
                           yFract="0.82753966"
                           z3="3.17736"
                           zFract="0.3698841"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77644"
                           xFract="0.09038724"
                           y3="7.15248"
                           yFract="0.83263736"
                           z3="0.86649"
                           zFract="0.10087018"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37694"
                           xFract="0.39311769"
                           y3="4.21999"
                           yFract="0.49125916"
                           z3="1.7465"
                           zFract="0.20331425"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40485"
                           xFract="0.04712956"
                           y3="4.9559"
                           yFract="0.57692821"
                           z3="3.33354"
                           zFract="0.38806539"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.24613"
                           xFract="0.61071458"
                           y3="5.60899"
                           yFract="0.65295598"
                           z3="8.37224"
                           zFract="0.97463254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.27865"
                           xFract="0.84732511"
                           y3="5.7114"
                           yFract="0.66487778"
                           z3="5.53423"
                           zFract="0.64425299"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69508"
                           xFract="0.31374073"
                           y3="3.98532"
                           yFract="0.46394066"
                           z3="7.11462"
                           zFract="0.82822998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.34149"
                           xFract="0.15616607"
                           y3="3.15199"
                           yFract="0.36693072"
                           z3="5.39696"
                           zFract="0.62827306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.94879"
                           xFract="0.34327572"
                           y3="1.24836"
                           yFract="0.14532458"
                           z3="5.35446"
                           zFract="0.62332553"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25682"
                           xFract="0.14630943"
                           y3="1.10206"
                           yFract="0.12829345"
                           z3="8.20553"
                           zFract="0.95522543"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58838"
                           xFract="0.65055672"
                           y3="8.04824"
                           yFract="0.93691493"
                           z3="6.24579"
                           zFract="0.7270874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48946"
                           xFract="0.87186601"
                           y3="7.53019"
                           yFract="0.87660748"
                           z3="7.45035"
                           zFract="0.86731312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16557"
                           xFract="0.484924"
                           y3="2.75211"
                           yFract="0.32037973"
                           z3="3.41067"
                           zFract="0.39704428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.24312"
                           xFract="0.02830218"
                           y3="3.18971"
                           yFract="0.37132179"
                           z3="0.71031"
                           zFract="0.08268889"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.04719"
                           xFract="0.3547307"
                           y3="1.42685"
                           yFract="0.16610303"
                           z3="1.53662"
                           zFract="0.17888162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25699"
                           xFract="0.61197882"
                           y3="1.29905"
                           yFract="0.15122553"
                           z3="7.64219"
                           zFract="0.88964567"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.20624"
                           xFract="0.95530808"
                           y3="1.32752"
                           yFract="0.15453979"
                           z3="4.39719"
                           zFract="0.51188744"/>
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                           id="a33"
                           x3="6.85848"
                           xFract="0.79841211"
                           y3="6.77141"
                           yFract="0.78827608"
                           z3="2.25149"
                           zFract="0.26210135"/>
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                           id="a34"
                           x3="4.20312"
                           xFract="0.48929528"
                           y3="3.95419"
                           yFract="0.46031674"
                           z3="8.29838"
                           zFract="0.96603432"/>
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                           id="a35"
                           x3="4.14261"
                           xFract="0.48225117"
                           y3="8.47199"
                           yFract="0.98624468"
                           z3="4.81652"
                           zFract="0.56070265"/>
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                           id="a36"
                           x3="8.1736"
                           xFract="0.95150838"
                           y3="4.15336"
                           yFract="0.4835026"
                           z3="4.70695"
                           zFract="0.54794734"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90365"
                           xFract="0.45443326"
                           y3="8.4884"
                           yFract="0.98815501"
                           z3="0.44009"
                           zFract="0.05123193"/>
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                           id="a38"
                           x3="6.70154"
                           xFract="0.78014235"
                           y3="2.05818"
                           yFract="0.23959767"
                           z3="2.10709"
                           zFract="0.2452914"/>
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                           id="a39"
                           x3="6.02671"
                           xFract="0.70158377"
                           y3="6.50597"
                           yFract="0.75737557"
                           z3="6.75757"
                           zFract="0.78666493"/>
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                           id="a40"
                           x3="2.51615"
                           xFract="0.29291106"
                           y3="6.02293"
                           yFract="0.70114373"
                           z3="6.38438"
                           zFract="0.74322099"/>
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                           xFract="0.90811915"
                           y3="4.26008"
                           yFract="0.49592613"
                           z3="7.97112"
                           zFract="0.9279372"/>
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                           x3="1.61511"
                           xFract="0.18801883"
                           y3="5.9527"
                           yFract="0.69296809"
                           z3="2.2173"
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                           id="a43"
                           x3="1.06776"
                           xFract="0.1243005"
                           y3="0.00908"
                           yFract="0.00105702"
                           z3="3.96447"
                           zFract="0.46151346"/>
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                           id="a44"
                           x3="2.09422"
                           xFract="0.24379317"
                           y3="2.0428"
                           yFract="0.23780725"
                           z3="6.76075"
                           zFract="0.78703513"/>
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                           x3="0.03369"
                           xFract="0.00392193"
                           y3="8.44287"
                           yFract="0.98285475"
                           z3="8.51444"
                           zFract="0.99118639"/>
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                           x3="1.87084"
                           xFract="0.21778897"
                           y3="3.0692"
                           yFract="0.35729293"
                           z3="1.51581"
                           zFract="0.17645908"/>
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                           x3="6.38153"
                           xFract="0.74288922"
                           y3="1.67586"
                           yFract="0.19509088"
                           z3="5.55798"
                           zFract="0.64701778"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.66986"
                           xFract="0.54362961"
                           y3="4.60235"
                           yFract="0.5357706"
                           z3="4.32455"
                           zFract="0.50343124"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a36" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1O3O1OO4O4O1O3O0O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s14s21;s8;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78698"
                           xFract="0.20802663"
                           y3="2.24416"
                           yFract="0.26124805"
                           z3="3.29807"
                           zFract="0.38393624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.54833"
                           xFract="0.64589441"
                           y3="5.54573"
                           yFract="0.64559173"
                           z3="2.93485"
                           zFract="0.34165293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4870"
                           xFract="0.87157963"
                           y3="5.7625"
                           yFract="0.67082645"
                           z3="0.76777"
                           zFract="0.08937795"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.5205"
                           xFract="0.87547945"
                           y3="3.44433"
                           yFract="0.40096272"
                           z3="3.00383"
                           zFract="0.34968306"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.07515"
                           xFract="0.70722279"
                           y3="3.05407"
                           yFract="0.35553162"
                           z3="0.09906"
                           zFract="0.01153181"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.11819"
                           xFract="0.94505797"
                           y3="0.84172"
                           yFract="0.09798664"
                           z3="1.57317"
                           zFract="0.18313649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.08508"
                           xFract="0.70837876"
                           y3="0.59857"
                           yFract="0.06968097"
                           z3="3.84716"
                           zFract="0.44785712"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.46471"
                           xFract="0.63616"
                           y3="7.7698"
                           yFract="0.90450106"
                           z3="1.21666"
                           zFract="0.14163431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89636"
                           xFract="0.91923421"
                           y3="8.05467"
                           yFract="0.93766346"
                           z3="3.5201"
                           zFract="0.40978329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11213"
                           xFract="0.36229052"
                           y3="6.83219"
                           yFract="0.79535163"
                           z3="8.12392"
                           zFract="0.94572502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.26083"
                           xFract="0.14677624"
                           y3="6.86763"
                           yFract="0.79947728"
                           z3="5.15362"
                           zFract="0.59994527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.7932"
                           xFract="0.32516311"
                           y3="4.86535"
                           yFract="0.56638707"
                           z3="4.3292"
                           zFract="0.50397256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.67347"
                           xFract="0.07840026"
                           y3="5.23215"
                           yFract="0.60908713"
                           z3="7.17356"
                           zFract="0.83509133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.99927"
                           xFract="0.81480181"
                           y3="3.36438"
                           yFract="0.39165555"
                           z3="6.37697"
                           zFract="0.74235838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.53206"
                           xFract="0.52758798"
                           y3="3.35707"
                           yFract="0.39080457"
                           z3="5.72868"
                           zFract="0.66688938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92663"
                           xFract="0.34069602"
                           y3="7.10787"
                           yFract="0.8274442"
                           z3="3.17561"
                           zFract="0.36968038"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77609"
                           xFract="0.0903465"
                           y3="7.14907"
                           yFract="0.83224039"
                           z3="0.86539"
                           zFract="0.10074213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37957"
                           xFract="0.39342385"
                           y3="4.21306"
                           yFract="0.49045242"
                           z3="1.74431"
                           zFract="0.20305931"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40764"
                           xFract="0.04745435"
                           y3="4.95775"
                           yFract="0.57714357"
                           z3="3.33372"
                           zFract="0.38808634"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.24067"
                           xFract="0.61007897"
                           y3="5.61471"
                           yFract="0.65362186"
                           z3="8.37348"
                           zFract="0.97477689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.26983"
                           xFract="0.84629835"
                           y3="5.71559"
                           yFract="0.66536554"
                           z3="5.52796"
                           zFract="0.64352308"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69972"
                           xFract="0.31428088"
                           y3="3.99015"
                           yFract="0.46450293"
                           z3="7.11657"
                           zFract="0.82845699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.33896"
                           xFract="0.15587155"
                           y3="3.15744"
                           yFract="0.36756516"
                           z3="5.39416"
                           zFract="0.62794711"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.95138"
                           xFract="0.34357723"
                           y3="1.24725"
                           yFract="0.14519536"
                           z3="5.36207"
                           zFract="0.62421143"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25889"
                           xFract="0.1465504"
                           y3="1.1073"
                           yFract="0.12890345"
                           z3="8.19821"
                           zFract="0.95437329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58357"
                           xFract="0.64999678"
                           y3="8.04785"
                           yFract="0.93686952"
                           z3="6.24063"
                           zFract="0.72648671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49199"
                           xFract="0.87216053"
                           y3="7.52762"
                           yFract="0.8763083"
                           z3="7.45683"
                           zFract="0.86806747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17518"
                           xFract="0.48604272"
                           y3="2.74162"
                           yFract="0.31915856"
                           z3="3.41219"
                           zFract="0.39722122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.23761"
                           xFract="0.02766075"
                           y3="3.19045"
                           yFract="0.37140794"
                           z3="0.70584"
                           zFract="0.08216853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.05523"
                           xFract="0.35566665"
                           y3="1.4298"
                           yFract="0.16644645"
                           z3="1.54124"
                           zFract="0.17941945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.25175"
                           xFract="0.61136882"
                           y3="1.29908"
                           yFract="0.15122902"
                           z3="7.64194"
                           zFract="0.88961657"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.20983"
                           xFract="0.95572601"
                           y3="1.32404"
                           yFract="0.15413467"
                           z3="4.38895"
                           zFract="0.5109282"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.83875"
                           xFract="0.79611529"
                           y3="6.77132"
                           yFract="0.78826561"
                           z3="2.24867"
                           zFract="0.26177307"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20487"
                           xFract="0.489499"
                           y3="3.94661"
                           yFract="0.45943434"
                           z3="8.29286"
                           zFract="0.96539173"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.14694"
                           xFract="0.48275523"
                           y3="8.46975"
                           yFract="0.98598392"
                           z3="4.81328"
                           zFract="0.56032547"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17605"
                           xFract="0.95179359"
                           y3="4.15871"
                           yFract="0.48412541"
                           z3="4.69142"
                           zFract="0.54613946"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90518"
                           xFract="0.45461137"
                           y3="8.49779"
                           yFract="0.98924812"
                           z3="0.44434"
                           zFract="0.05172669"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.69781"
                           xFract="0.77970813"
                           y3="2.06274"
                           yFract="0.24012851"
                           z3="2.10413"
                           zFract="0.24494682"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02512"
                           xFract="0.70139867"
                           y3="6.51208"
                           yFract="0.75808685"
                           z3="6.76421"
                           zFract="0.78743791"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.52679"
                           xFract="0.29414969"
                           y3="6.00924"
                           yFract="0.69955004"
                           z3="6.39351"
                           zFract="0.74428384"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.79365"
                           xFract="0.90727749"
                           y3="4.26454"
                           yFract="0.49644533"
                           z3="7.96922"
                           zFract="0.92771602"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.61892"
                           xFract="0.18846236"
                           y3="5.94935"
                           yFract="0.69257811"
                           z3="2.21964"
                           zFract="0.25839362"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.07597"
                           xFract="0.12525625"
                           y3="8.58466"
                           yFract="0.99936086"
                           z3="3.9570"
                           zFract="0.46064386"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09536"
                           xFract="0.24392588"
                           y3="2.05718"
                           yFract="0.23948126"
                           z3="6.76288"
                           zFract="0.78728308"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.03229"
                           xFract="0.00375896"
                           y3="8.43076"
                           yFract="0.981445"
                           z3="8.5110"
                           zFract="0.99078593"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8675"
                           xFract="0.21740015"
                           y3="3.06668"
                           yFract="0.35699958"
                           z3="1.51496"
                           zFract="0.17636013"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.39178"
                           xFract="0.74408244"
                           y3="1.67548"
                           yFract="0.19504665"
                           z3="5.55436"
                           zFract="0.64659637"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.66745"
                           xFract="0.54334905"
                           y3="4.60034"
                           yFract="0.53553662"
                           z3="4.3419"
                           zFract="0.50545099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78367"
                           xFract="0.2076413"
                           y3="2.25015"
                           yFract="0.26194536"
                           z3="3.30022"
                           zFract="0.38418653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.55373"
                           xFract="0.64652303"
                           y3="5.53856"
                           yFract="0.64475706"
                           z3="2.94059"
                           zFract="0.34232114"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48821"
                           xFract="0.87172049"
                           y3="5.76145"
                           yFract="0.67070422"
                           z3="0.76721"
                           zFract="0.08931276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.51505"
                           xFract="0.874845"
                           y3="3.43904"
                           yFract="0.4003469"
                           z3="3.00505"
                           zFract="0.34982508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.08158"
                           xFract="0.70797132"
                           y3="3.0606"
                           yFract="0.35629179"
                           z3="0.09802"
                           zFract="0.01141074"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.12126"
                           xFract="0.94541536"
                           y3="0.8384"
                           yFract="0.09760016"
                           z3="1.57515"
                           zFract="0.18336699"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.07892"
                           xFract="0.70766166"
                           y3="0.59984"
                           yFract="0.06982881"
                           z3="3.85128"
                           zFract="0.44833674"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.4683"
                           xFract="0.63657792"
                           y3="7.78199"
                           yFract="0.90592012"
                           z3="1.21404"
                           zFract="0.14132931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89716"
                           xFract="0.91932734"
                           y3="8.05796"
                           yFract="0.93804645"
                           z3="3.51046"
                           zFract="0.40866107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11187"
                           xFract="0.36226025"
                           y3="6.83229"
                           yFract="0.79536327"
                           z3="8.13071"
                           zFract="0.94651546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.27047"
                           xFract="0.14789846"
                           y3="6.87206"
                           yFract="0.79999299"
                           z3="5.15877"
                           zFract="0.60054479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.79573"
                           xFract="0.32545764"
                           y3="4.85328"
                           yFract="0.56498197"
                           z3="4.32204"
                           zFract="0.50313904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.66685"
                           xFract="0.07762961"
                           y3="5.23024"
                           yFract="0.60886479"
                           z3="7.17776"
                           zFract="0.83558026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.98636"
                           xFract="0.81329893"
                           y3="3.36167"
                           yFract="0.39134007"
                           z3="6.37973"
                           zFract="0.74267967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.52749"
                           xFract="0.52705597"
                           y3="3.35774"
                           yFract="0.39088257"
                           z3="5.73306"
                           zFract="0.66739927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92538"
                           xFract="0.3405505"
                           y3="7.10712"
                           yFract="0.82735689"
                           z3="3.17389"
                           zFract="0.36948015"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.7761"
                           xFract="0.09034766"
                           y3="7.14539"
                           yFract="0.83181199"
                           z3="0.86459"
                           zFract="0.100649"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38225"
                           xFract="0.39373584"
                           y3="4.20625"
                           yFract="0.48965965"
                           z3="1.74196"
                           zFract="0.20278574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41093"
                           xFract="0.04783735"
                           y3="4.96008"
                           yFract="0.57741481"
                           z3="3.33381"
                           zFract="0.38809682"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.23512"
                           xFract="0.60943288"
                           y3="5.62038"
                           yFract="0.65428192"
                           z3="8.37469"
                           zFract="0.97491775"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.26097"
                           xFract="0.84526694"
                           y3="5.71981"
                           yFract="0.6658568"
                           z3="5.52163"
                           zFract="0.64278619"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70437"
                           xFract="0.3148222"
                           y3="3.99503"
                           yFract="0.46507103"
                           z3="7.11854"
                           zFract="0.82868632"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.33618"
                           xFract="0.15554792"
                           y3="3.16297"
                           yFract="0.36820893"
                           z3="5.39136"
                           zFract="0.62762115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.95419"
                           xFract="0.34390434"
                           y3="1.24594"
                           yFract="0.14504286"
                           z3="5.36964"
                           zFract="0.62509267"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26112"
                           xFract="0.14681"
                           y3="1.11271"
                           yFract="0.12953324"
                           z3="8.19068"
                           zFract="0.95349671"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57837"
                           xFract="0.64939143"
                           y3="8.04797"
                           yFract="0.93688349"
                           z3="6.23496"
                           zFract="0.72582665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49449"
                           xFract="0.87245156"
                           y3="7.52492"
                           yFract="0.87599399"
                           z3="7.46333"
                           zFract="0.86882415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18493"
                           xFract="0.48717774"
                           y3="2.73105"
                           yFract="0.31792808"
                           z3="3.41377"
                           zFract="0.39740516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.2320"
                           xFract="0.02700768"
                           y3="3.19129"
                           yFract="0.37150572"
                           z3="0.70123"
                           zFract="0.08163187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.06341"
                           xFract="0.35661891"
                           y3="1.43265"
                           yFract="0.16677822"
                           z3="1.54566"
                           zFract="0.17993399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24636"
                           xFract="0.61074135"
                           y3="1.29896"
                           yFract="0.15121505"
                           z3="7.64163"
                           zFract="0.88958048"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.21362"
                           xFract="0.95616721"
                           y3="1.32099"
                           yFract="0.15377961"
                           z3="4.38102"
                           zFract="0.51000505"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.81862"
                           xFract="0.79377191"
                           y3="6.77164"
                           yFract="0.78830286"
                           z3="2.24589"
                           zFract="0.26144944"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.20728"
                           xFract="0.48977956"
                           y3="3.93907"
                           yFract="0.45855659"
                           z3="8.28791"
                           zFract="0.96481549"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1515"
                           xFract="0.48328607"
                           y3="8.46758"
                           yFract="0.9857313"
                           z3="4.80951"
                           zFract="0.5598866"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17811"
                           xFract="0.9520334"
                           y3="4.16387"
                           yFract="0.4847261"
                           z3="4.67643"
                           zFract="0.54439443"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90685"
                           xFract="0.45480578"
                           y3="8.50747"
                           yFract="0.99037499"
                           z3="0.44862"
                           zFract="0.05222493"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.69365"
                           xFract="0.77922385"
                           y3="2.0672"
                           yFract="0.24064771"
                           z3="2.10075"
                           zFract="0.24455335"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02438"
                           xFract="0.70131253"
                           y3="6.51629"
                           yFract="0.75857695"
                           z3="6.77151"
                           zFract="0.78828772"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.53676"
                           xFract="0.29531032"
                           y3="5.99515"
                           yFract="0.69790979"
                           z3="6.4034"
                           zFract="0.74543516"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.78653"
                           xFract="0.90644864"
                           y3="4.2691"
                           yFract="0.49697617"
                           z3="7.9677"
                           zFract="0.92753907"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.62275"
                           xFract="0.18890822"
                           y3="5.94631"
                           yFract="0.69222421"
                           z3="2.22156"
                           zFract="0.25861713"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.08416"
                           xFract="0.12620967"
                           y3="8.56994"
                           yFract="0.99764727"
                           z3="3.94989"
                           zFract="0.45981617"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09629"
                           xFract="0.24403415"
                           y3="2.07208"
                           yFract="0.2412158"
                           z3="6.76561"
                           zFract="0.78760089"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0305"
                           xFract="0.00355058"
                           y3="8.41925"
                           yFract="0.98010509"
                           z3="8.50763"
                           zFract="0.99039362"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86451"
                           xFract="0.21705208"
                           y3="3.06344"
                           yFract="0.3566224"
                           z3="1.51436"
                           zFract="0.17629028"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.40226"
                           xFract="0.74530245"
                           y3="1.67532"
                           yFract="0.19502802"
                           z3="5.55086"
                           zFract="0.64618893"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.6655"
                           xFract="0.54312205"
                           y3="4.5984"
                           yFract="0.53531078"
                           z3="4.35871"
                           zFract="0.50740789"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.78028"
                           xFract="0.20724667"
                           y3="2.25614"
                           yFract="0.26264267"
                           z3="3.30238"
                           zFract="0.38443798"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.5591"
                           xFract="0.64714817"
                           y3="5.53134"
                           yFract="0.64391656"
                           z3="2.94642"
                           zFract="0.34299982"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48934"
                           xFract="0.87185204"
                           y3="5.76019"
                           yFract="0.67055754"
                           z3="0.76664"
                           zFract="0.0892464"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50934"
                           xFract="0.87418028"
                           y3="3.43346"
                           yFract="0.39969732"
                           z3="3.00626"
                           zFract="0.34996594"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.08802"
                           xFract="0.70872101"
                           y3="3.06733"
                           yFract="0.35707524"
                           z3="0.09719"
                           zFract="0.01131412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.12423"
                           xFract="0.9457611"
                           y3="0.83517"
                           yFract="0.09722414"
                           z3="1.57705"
                           zFract="0.18358817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.07222"
                           xFract="0.7068817"
                           y3="0.60128"
                           yFract="0.06999645"
                           z3="3.8554"
                           zFract="0.44881636"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.47186"
                           xFract="0.63699235"
                           y3="7.79418"
                           yFract="0.90733919"
                           z3="1.21148"
                           zFract="0.14103129"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89809"
                           xFract="0.9194356"
                           y3="8.06045"
                           yFract="0.93833632"
                           z3="3.5005"
                           zFract="0.4075016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11158"
                           xFract="0.36222649"
                           y3="6.83253"
                           yFract="0.79539121"
                           z3="8.13746"
                           zFract="0.94730124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.28018"
                           xFract="0.14902882"
                           y3="6.87659"
                           yFract="0.80052034"
                           z3="5.16394"
                           zFract="0.60114664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.79821"
                           xFract="0.32574634"
                           y3="4.84121"
                           yFract="0.56357687"
                           z3="4.31485"
                           zFract="0.50230204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.66028"
                           xFract="0.07686478"
                           y3="5.22845"
                           yFract="0.60865641"
                           z3="7.18195"
                           zFract="0.83606803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.97341"
                           xFract="0.81179139"
                           y3="3.35876"
                           yFract="0.39100131"
                           z3="6.38254"
                           zFract="0.74300679"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.52304"
                           xFract="0.52653794"
                           y3="3.35828"
                           yFract="0.39094543"
                           z3="5.73759"
                           zFract="0.66792662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92412"
                           xFract="0.34040382"
                           y3="7.10643"
                           yFract="0.82727656"
                           z3="3.1722"
                           zFract="0.36928341"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77646"
                           xFract="0.09038957"
                           y3="7.14146"
                           yFract="0.83135449"
                           z3="0.8641"
                           zFract="0.10059195"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38497"
                           xFract="0.39405248"
                           y3="4.19956"
                           yFract="0.48888085"
                           z3="1.73947"
                           zFract="0.20249588"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41474"
                           xFract="0.04828088"
                           y3="4.96288"
                           yFract="0.57774077"
                           z3="3.33376"
                           zFract="0.388091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.22949"
                           xFract="0.60877748"
                           y3="5.62598"
                           yFract="0.65493383"
                           z3="8.37588"
                           zFract="0.97505628"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.25208"
                           xFract="0.84423203"
                           y3="5.72405"
                           yFract="0.66635039"
                           z3="5.51524"
                           zFract="0.64204232"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70903"
                           xFract="0.31536468"
                           y3="3.99995"
                           yFract="0.46564378"
                           z3="7.12055"
                           zFract="0.82892031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.33317"
                           xFract="0.15519752"
                           y3="3.16858"
                           yFract="0.368862"
                           z3="5.38858"
                           zFract="0.62729752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.95723"
                           xFract="0.34425824"
                           y3="1.24445"
                           yFract="0.14486941"
                           z3="5.37716"
                           zFract="0.62596809"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26348"
                           xFract="0.14708474"
                           y3="1.11826"
                           yFract="0.13017933"
                           z3="8.18297"
                           zFract="0.95259917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5728"
                           xFract="0.64874302"
                           y3="8.04861"
                           yFract="0.936958"
                           z3="6.22879"
                           zFract="0.72510839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49693"
                           xFract="0.87273561"
                           y3="7.52207"
                           yFract="0.87566221"
                           z3="7.46982"
                           zFract="0.86957967"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1948"
                           xFract="0.48832673"
                           y3="2.72041"
                           yFract="0.31668945"
                           z3="3.41538"
                           zFract="0.39759258"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.2263"
                           xFract="0.02634413"
                           y3="3.19222"
                           yFract="0.37161399"
                           z3="0.6965"
                           zFract="0.08108124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.07171"
                           xFract="0.35758513"
                           y3="1.43539"
                           yFract="0.16709719"
                           z3="1.54986"
                           zFract="0.18042292"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.24081"
                           xFract="0.61009526"
                           y3="1.29871"
                           yFract="0.15118595"
                           z3="7.64126"
                           zFract="0.88953741"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.21761"
                           xFract="0.95663169"
                           y3="1.31836"
                           yFract="0.15347345"
                           z3="4.37341"
                           zFract="0.50911915"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.79821"
                           xFract="0.79139593"
                           y3="6.77239"
                           yFract="0.78839017"
                           z3="2.24312"
                           zFract="0.26112698"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.2104"
                           xFract="0.49014276"
                           y3="3.93161"
                           yFract="0.45768815"
                           z3="8.28357"
                           zFract="0.96431026"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15628"
                           xFract="0.48384253"
                           y3="8.46551"
                           yFract="0.98549033"
                           z3="4.80524"
                           zFract="0.55938952"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.1797"
                           xFract="0.9522185"
                           y3="4.16881"
                           yFract="0.48530117"
                           z3="4.66214"
                           zFract="0.5427309"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.90866"
                           xFract="0.45501649"
                           y3="8.51741"
                           yFract="0.99153213"
                           z3="0.45291"
                           zFract="0.05272434"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.68905"
                           xFract="0.77868836"
                           y3="2.07153"
                           yFract="0.24115178"
                           z3="2.09693"
                           zFract="0.24410865"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02451"
                           xFract="0.70132766"
                           y3="6.51863"
                           yFract="0.75884936"
                           z3="6.77944"
                           zFract="0.78921087"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.54601"
                           xFract="0.29638713"
                           y3="5.98073"
                           yFract="0.69623113"
                           z3="6.41404"
                           zFract="0.74667378"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.77952"
                           xFract="0.90563259"
                           y3="4.27371"
                           yFract="0.49751283"
                           z3="7.96655"
                           zFract="0.9274052"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.62659"
                           xFract="0.18935524"
                           y3="5.94361"
                           yFract="0.6919099"
                           z3="2.22301"
                           zFract="0.25878593"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.0923"
                           xFract="0.12715726"
                           y3="8.55509"
                           yFract="0.99591855"
                           z3="3.94315"
                           zFract="0.45903155"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09703"
                           xFract="0.24412029"
                           y3="2.08743"
                           yFract="0.24300273"
                           z3="6.76891"
                           zFract="0.78798505"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0285"
                           xFract="0.00331775"
                           y3="8.40858"
                           yFract="0.97886297"
                           z3="8.50438"
                           zFract="0.99001528"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.86185"
                           xFract="0.21674242"
                           y3="3.0595"
                           yFract="0.35616373"
                           z3="1.51402"
                           zFract="0.1762507"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.41298"
                           xFract="0.74655039"
                           y3="1.67534"
                           yFract="0.19503035"
                           z3="5.54746"
                           zFract="0.64579313"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.66406"
                           xFract="0.54295441"
                           y3="4.59656"
                           yFract="0.53509658"
                           z3="4.37491"
                           zFract="0.50929377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4OO4/rB:;;;;;;;;;;s11;s11;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.77681"
                           xFract="0.20684271"
                           y3="2.26212"
                           yFract="0.26333882"
                           z3="3.30453"
                           zFract="0.38468826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.56442"
                           xFract="0.64776748"
                           y3="5.52406"
                           yFract="0.64306908"
                           z3="2.95235"
                           zFract="0.34369015"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4904"
                           xFract="0.87197543"
                           y3="5.75874"
                           yFract="0.67038874"
                           z3="0.76608"
                           zFract="0.08918121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.50338"
                           xFract="0.87348647"
                           y3="3.42763"
                           yFract="0.39901863"
                           z3="3.00745"
                           zFract="0.35010447"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.09446"
                           xFract="0.70947071"
                           y3="3.07422"
                           yFract="0.35787733"
                           z3="0.09657"
                           zFract="0.01124195"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.12711"
                           xFract="0.94609637"
                           y3="0.83204"
                           yFract="0.09685977"
                           z3="1.57888"
                           zFract="0.18380121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0650"
                           xFract="0.7060412"
                           y3="0.60289"
                           yFract="0.07018387"
                           z3="3.85953"
                           zFract="0.44929715"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.47539"
                           xFract="0.63740328"
                           y3="7.80635"
                           yFract="0.90875593"
                           z3="1.20901"
                           zFract="0.14074375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.89913"
                           xFract="0.91955667"
                           y3="8.06214"
                           yFract="0.93853306"
                           z3="3.49023"
                           zFract="0.40630605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11128"
                           xFract="0.36219157"
                           y3="6.83293"
                           yFract="0.79543777"
                           z3="8.14416"
                           zFract="0.9480812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.28995"
                           xFract="0.15016617"
                           y3="6.88123"
                           yFract="0.80106049"
                           z3="5.16913"
                           zFract="0.60175082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.80065"
                           xFract="0.32603039"
                           y3="4.82915"
                           yFract="0.56217294"
                           z3="4.30763"
                           zFract="0.50146154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.65378"
                           xFract="0.0761081"
                           y3="5.22677"
                           yFract="0.60846083"
                           z3="7.18611"
                           zFract="0.8365523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.96045"
                           xFract="0.81028268"
                           y3="3.35567"
                           yFract="0.39064159"
                           z3="6.38541"
                           zFract="0.7433409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.5187"
                           xFract="0.52603271"
                           y3="3.35867"
                           yFract="0.39099083"
                           z3="5.74226"
                           zFract="0.66847026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92286"
                           xFract="0.34025714"
                           y3="7.10581"
                           yFract="0.82720439"
                           z3="3.17056"
                           zFract="0.3690925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77718"
                           xFract="0.09047339"
                           y3="7.13726"
                           yFract="0.83086556"
                           z3="0.86393"
                           zFract="0.10057216"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38773"
                           xFract="0.39437378"
                           y3="4.19301"
                           yFract="0.48811835"
                           z3="1.73684"
                           zFract="0.20218971"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41907"
                           xFract="0.04878494"
                           y3="4.96617"
                           yFract="0.57812376"
                           z3="3.33357"
                           zFract="0.38806888"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.22379"
                           xFract="0.60811393"
                           y3="5.6315"
                           yFract="0.65557642"
                           z3="8.37704"
                           zFract="0.97519132"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.24319"
                           xFract="0.84319712"
                           y3="5.72828"
                           yFract="0.66684282"
                           z3="5.50882"
                           zFract="0.64129495"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71366"
                           xFract="0.31590367"
                           y3="4.00492"
                           yFract="0.46622234"
                           z3="7.12257"
                           zFract="0.82915546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.32993"
                           xFract="0.15482034"
                           y3="3.17425"
                           yFract="0.36952206"
                           z3="5.38583"
                           zFract="0.62697739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96048"
                           xFract="0.34463658"
                           y3="1.24278"
                           yFract="0.144675"
                           z3="5.38462"
                           zFract="0.62683653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26593"
                           xFract="0.14736995"
                           y3="1.12389"
                           yFract="0.13083473"
                           z3="8.1751"
                           zFract="0.951683"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56688"
                           xFract="0.64805386"
                           y3="8.04973"
                           yFract="0.93708838"
                           z3="6.22214"
                           zFract="0.72433424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49927"
                           xFract="0.87300801"
                           y3="7.51908"
                           yFract="0.87531414"
                           z3="7.47627"
                           zFract="0.87033053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20477"
                           xFract="0.48948736"
                           y3="2.70971"
                           yFract="0.31544384"
                           z3="3.41704"
                           zFract="0.39778582"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.22054"
                           xFract="0.02567359"
                           y3="3.19324"
                           yFract="0.37173273"
                           z3="0.69165"
                           zFract="0.08051664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.08011"
                           xFract="0.35856299"
                           y3="1.43803"
                           yFract="0.16740452"
                           z3="1.55385"
                           zFract="0.18088741"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.23512"
                           xFract="0.60943288"
                           y3="1.29833"
                           yFract="0.15114171"
                           z3="7.64084"
                           zFract="0.88948851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.22181"
                           xFract="0.95712063"
                           y3="1.31617"
                           yFract="0.15321851"
                           z3="4.36614"
                           zFract="0.50827283"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.77764"
                           xFract="0.78900133"
                           y3="6.77356"
                           yFract="0.78852637"
                           z3="2.24036"
                           zFract="0.26080568"/>
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                           id="a34"
                           x3="4.21424"
                           xFract="0.49058979"
                           y3="3.92424"
                           yFract="0.45683019"
                           z3="8.27987"
                           zFract="0.96387953"/>
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                           id="a35"
                           x3="4.16123"
                           xFract="0.48441877"
                           y3="8.46357"
                           yFract="0.98526449"
                           z3="4.80049"
                           zFract="0.55883656"/>
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                           id="a36"
                           x3="8.18075"
                           xFract="0.95234073"
                           y3="4.17348"
                           yFract="0.48584482"
                           z3="4.6487"
                           zFract="0.54116632"/>
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                           id="a37"
                           x3="3.91058"
                           xFract="0.45524"
                           y3="8.52759"
                           yFract="0.99271721"
                           z3="0.45717"
                           zFract="0.05322026"/>
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                           z3="2.09263"
                           zFract="0.24360808"/>
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                           x3="6.0255"
                           xFract="0.70144291"
                           y3="6.51917"
                           yFract="0.75891222"
                           z3="6.78798"
                           zFract="0.79020504"/>
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                           xFract="0.29737547"
                           y3="5.96606"
                           yFract="0.69452336"
                           z3="6.42539"
                           zFract="0.74799506"/>
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                           id="a41"
                           x3="7.77261"
                           xFract="0.90482818"
                           y3="4.27834"
                           yFract="0.49805182"
                           z3="7.96576"
                           zFract="0.92731323"/>
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                           id="a42"
                           x3="1.63043"
                           xFract="0.18980227"
                           y3="5.94125"
                           yFract="0.69163517"
                           z3="2.22399"
                           zFract="0.25890001"/>
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                           x3="1.10034"
                           xFract="0.12809322"
                           y3="8.54012"
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                           z3="3.93681"
                           zFract="0.4582935"/>
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                           x3="2.09759"
                           xFract="0.24418548"
                           y3="2.10319"
                           yFract="0.24483739"
                           z3="6.77273"
                           zFract="0.78842975"/>
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                           x3="0.02646"
                           xFract="0.00308027"
                           y3="8.39896"
                           yFract="0.97774308"
                           z3="8.50129"
                           zFract="0.98965556"/>
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                           y3="3.05487"
                           yFract="0.35562475"
                           z3="1.51392"
                           zFract="0.17623906"/>
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                           x3="6.42392"
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                           y3="1.67556"
                           yFract="0.19505596"
                           z3="5.54418"
                           zFract="0.64541129"/>
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                           id="a48"
                           x3="4.66317"
                           xFract="0.54285081"
                           y3="4.5949"
                           yFract="0.53490333"
                           z3="4.39038"
                           zFract="0.51109467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4O3O4/rB:;;;;;;;;;;s11;s11;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.77329"
                           xFract="0.20643294"
                           y3="2.26808"
                           yFract="0.26403263"
                           z3="3.30667"
                           zFract="0.38493739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.56966"
                           xFract="0.64837748"
                           y3="5.51674"
                           yFract="0.64221694"
                           z3="2.95837"
                           zFract="0.34439095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49136"
                           xFract="0.87208719"
                           y3="5.7571"
                           yFract="0.67019782"
                           z3="0.76553"
                           zFract="0.08911718"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.49719"
                           xFract="0.87276587"
                           y3="3.42155"
                           yFract="0.39831084"
                           z3="3.00863"
                           zFract="0.35024184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.10087"
                           xFract="0.71021691"
                           y3="3.08126"
                           yFract="0.35869687"
                           z3="0.09617"
                           zFract="0.01119538"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.1299"
                           xFract="0.94642116"
                           y3="0.82901"
                           yFract="0.09650704"
                           z3="1.58062"
                           zFract="0.18400377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.05728"
                           xFract="0.7051425"
                           y3="0.60465"
                           yFract="0.07038876"
                           z3="3.86364"
                           zFract="0.4497756"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.47887"
                           xFract="0.6378084"
                           y3="7.81849"
                           yFract="0.91016918"
                           z3="1.2066"
                           zFract="0.1404632"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90028"
                           xFract="0.91969055"
                           y3="8.06301"
                           yFract="0.93863434"
                           z3="3.47968"
                           zFract="0.4050779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11095"
                           xFract="0.36215315"
                           y3="6.83347"
                           yFract="0.79550064"
                           z3="8.15081"
                           zFract="0.94885535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.29978"
                           xFract="0.15131051"
                           y3="6.88595"
                           yFract="0.80160996"
                           z3="5.17434"
                           zFract="0.60235733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.80303"
                           xFract="0.32630745"
                           y3="4.81712"
                           yFract="0.5607725"
                           z3="4.30038"
                           zFract="0.50061755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.64736"
                           xFract="0.07536073"
                           y3="5.22522"
                           yFract="0.6082804"
                           z3="7.19026"
                           zFract="0.83703542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.94749"
                           xFract="0.80877398"
                           y3="3.3524"
                           yFract="0.39026093"
                           z3="6.38831"
                           zFract="0.74367849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.51448"
                           xFract="0.52554145"
                           y3="3.35891"
                           yFract="0.39101877"
                           z3="5.74707"
                           zFract="0.66903021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92159"
                           xFract="0.3401093"
                           y3="7.10526"
                           yFract="0.82714036"
                           z3="3.16896"
                           zFract="0.36890624"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77827"
                           xFract="0.09060028"
                           y3="7.13281"
                           yFract="0.83034752"
                           z3="0.86409"
                           zFract="0.10059079"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39052"
                           xFract="0.39469857"
                           y3="4.18659"
                           yFract="0.48737099"
                           z3="1.73409"
                           zFract="0.20186958"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.42389"
                           xFract="0.04934605"
                           y3="4.96991"
                           yFract="0.57855915"
                           z3="3.33321"
                           zFract="0.38802697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.21802"
                           xFract="0.60744223"
                           y3="5.63692"
                           yFract="0.65620738"
                           z3="8.37818"
                           zFract="0.97532403"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.23431"
                           xFract="0.84216338"
                           y3="5.73249"
                           yFract="0.66733291"
                           z3="5.50238"
                           zFract="0.64054526"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71824"
                           xFract="0.31643684"
                           y3="4.00993"
                           yFract="0.46680557"
                           z3="7.12459"
                           zFract="0.82939061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.32646"
                           xFract="0.15441639"
                           y3="3.17997"
                           yFract="0.37018794"
                           z3="5.38311"
                           zFract="0.62666075"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96392"
                           xFract="0.34503704"
                           y3="1.24093"
                           yFract="0.14445964"
                           z3="5.39201"
                           zFract="0.62769682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26845"
                           xFract="0.14766331"
                           y3="1.1296"
                           yFract="0.13149945"
                           z3="8.16708"
                           zFract="0.95074937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56062"
                           xFract="0.64732511"
                           y3="8.05129"
                           yFract="0.93726998"
                           z3="6.21504"
                           zFract="0.72350772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50147"
                           xFract="0.87326412"
                           y3="7.51592"
                           yFract="0.87494628"
                           z3="7.48262"
                           zFract="0.87106974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21483"
                           xFract="0.49065847"
                           y3="2.69897"
                           yFract="0.31419357"
                           z3="3.41873"
                           zFract="0.39798256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.21473"
                           xFract="0.02499723"
                           y3="3.19435"
                           yFract="0.37186195"
                           z3="0.68671"
                           zFract="0.07994156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.0886"
                           xFract="0.35955134"
                           y3="1.44055"
                           yFract="0.16769788"
                           z3="1.55762"
                           zFract="0.18132628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.22931"
                           xFract="0.60875652"
                           y3="1.29783"
                           yFract="0.1510835"
                           z3="7.64039"
                           zFract="0.88943613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.22621"
                           xFract="0.95763284"
                           y3="1.31443"
                           yFract="0.15301595"
                           z3="4.35922"
                           zFract="0.50746726"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.75704"
                           xFract="0.78660324"
                           y3="6.77516"
                           yFract="0.78871263"
                           z3="2.23759"
                           zFract="0.26048322"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.21883"
                           xFract="0.49112412"
                           y3="3.91699"
                           yFract="0.4559862"
                           z3="8.27683"
                           zFract="0.96352564"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16632"
                           xFract="0.48501131"
                           y3="8.46179"
                           yFract="0.98505727"
                           z3="4.79529"
                           zFract="0.55823121"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.18119"
                           xFract="0.95239195"
                           y3="4.17784"
                           yFract="0.48635238"
                           z3="4.63624"
                           zFract="0.53971582"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.91262"
                           xFract="0.45547748"
                           y3="8.53799"
                           yFract="0.9939279"
                           z3="0.46138"
                           zFract="0.05371035"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.67862"
                           xFract="0.77747418"
                           y3="2.07962"
                           yFract="0.24209355"
                           z3="2.08784"
                           zFract="0.24305046"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02734"
                           xFract="0.70165711"
                           y3="6.51802"
                           yFract="0.75877834"
                           z3="6.79704"
                           zFract="0.79125973"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.5622"
                           xFract="0.29827185"
                           y3="5.95122"
                           yFract="0.6927958"
                           z3="6.43741"
                           zFract="0.74939434"/>
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                           id="a41"
                           x3="7.7658"
                           xFract="0.90403541"
                           y3="4.28296"
                           yFract="0.49858965"
                           z3="7.9653"
                           zFract="0.92725968"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.63427"
                           xFract="0.19024929"
                           y3="5.93923"
                           yFract="0.69140001"
                           z3="2.22446"
                           zFract="0.25895472"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.10827"
                           xFract="0.12901637"
                           y3="8.52508"
                           yFract="0.99242501"
                           z3="3.93088"
                           zFract="0.45760317"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09801"
                           xFract="0.24423438"
                           y3="2.11927"
                           yFract="0.2467093"
                           z3="6.7770"
                           zFract="0.78892683"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.02454"
                           xFract="0.00285676"
                           y3="8.39057"
                           yFract="0.97676638"
                           z3="8.49843"
                           zFract="0.98932262"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85746"
                           xFract="0.21623137"
                           y3="3.04956"
                           yFract="0.3550066"
                           z3="1.51404"
                           zFract="0.17625303"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.43506"
                           xFract="0.74912077"
                           y3="1.67594"
                           yFract="0.1951002"
                           z3="5.5410"
                           zFract="0.6450411"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.66287"
                           xFract="0.54281588"
                           y3="4.59346"
                           yFract="0.5347357"
                           z3="4.40504"
                           zFract="0.51280127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76971"
                           xFract="0.20601619"
                           y3="2.27401"
                           yFract="0.26472296"
                           z3="3.3088"
                           zFract="0.38518535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.5748"
                           xFract="0.64897584"
                           y3="5.50938"
                           yFract="0.64136014"
                           z3="2.96448"
                           zFract="0.34510223"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49222"
                           xFract="0.8721873"
                           y3="5.75528"
                           yFract="0.66998595"
                           z3="0.76499"
                           zFract="0.08905432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.49081"
                           xFract="0.87202316"
                           y3="3.41528"
                           yFract="0.39758094"
                           z3="3.0098"
                           zFract="0.35037804"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.10725"
                           xFract="0.71095962"
                           y3="3.08841"
                           yFract="0.35952922"
                           z3="0.09597"
                           zFract="0.0111721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.13258"
                           xFract="0.94673315"
                           y3="0.82611"
                           yFract="0.09616945"
                           z3="1.58225"
                           zFract="0.18419352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0491"
                           xFract="0.70419024"
                           y3="0.60655"
                           yFract="0.07060994"
                           z3="3.86774"
                           zFract="0.45025289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.48228"
                           xFract="0.63820537"
                           y3="7.83056"
                           yFract="0.91157427"
                           z3="1.20427"
                           zFract="0.14019196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90152"
                           xFract="0.9198349"
                           y3="8.06307"
                           yFract="0.93864132"
                           z3="3.46888"
                           zFract="0.40382064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1106"
                           xFract="0.36211241"
                           y3="6.83418"
                           yFract="0.79558329"
                           z3="8.15739"
                           zFract="0.94962134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.30964"
                           xFract="0.15245833"
                           y3="6.89073"
                           yFract="0.80216641"
                           z3="5.17955"
                           zFract="0.60296384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.80536"
                           xFract="0.32657869"
                           y3="4.80517"
                           yFract="0.55938137"
                           z3="4.29311"
                           zFract="0.49977123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.64105"
                           xFract="0.07462617"
                           y3="5.22379"
                           yFract="0.60811393"
                           z3="7.19435"
                           zFract="0.83751154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.93459"
                           xFract="0.80727226"
                           y3="3.34898"
                           yFract="0.3898628"
                           z3="6.39124"
                           zFract="0.74401958"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.51039"
                           xFract="0.52506532"
                           y3="3.35898"
                           yFract="0.39102692"
                           z3="5.75202"
                           zFract="0.66960645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92033"
                           xFract="0.33996262"
                           y3="7.10478"
                           yFract="0.82708448"
                           z3="3.16741"
                           zFract="0.3687258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.77971"
                           xFract="0.09076791"
                           y3="7.12812"
                           yFract="0.82980155"
                           z3="0.86458"
                           zFract="0.10064783"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39334"
                           xFract="0.39502685"
                           y3="4.18031"
                           yFract="0.48663992"
                           z3="1.73122"
                           zFract="0.20153547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.42919"
                           xFract="0.04996304"
                           y3="4.97411"
                           yFract="0.57904808"
                           z3="3.33266"
                           zFract="0.38796295"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.21221"
                           xFract="0.60676587"
                           y3="5.64222"
                           yFract="0.65682437"
                           z3="8.37929"
                           zFract="0.97545325"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.22546"
                           xFract="0.84113313"
                           y3="5.73668"
                           yFract="0.66782068"
                           z3="5.49592"
                           zFract="0.63979323"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.72274"
                           xFract="0.3169607"
                           y3="4.01497"
                           yFract="0.46739229"
                           z3="7.12662"
                           zFract="0.82962693"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.32278"
                           xFract="0.15398799"
                           y3="3.18574"
                           yFract="0.37085964"
                           z3="5.38045"
                           zFract="0.62635109"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.96755"
                           xFract="0.34545961"
                           y3="1.23892"
                           yFract="0.14422565"
                           z3="5.39933"
                           zFract="0.62854896"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27101"
                           xFract="0.14796132"
                           y3="1.13534"
                           yFract="0.13216765"
                           z3="8.15896"
                           zFract="0.94980411"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55406"
                           xFract="0.64656145"
                           y3="8.05326"
                           yFract="0.93749932"
                           z3="6.20752"
                           zFract="0.72263229"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50351"
                           xFract="0.8735016"
                           y3="7.5126"
                           yFract="0.87455979"
                           z3="7.48886"
                           zFract="0.87179616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22494"
                           xFract="0.4918354"
                           y3="2.68823"
                           yFract="0.3129433"
                           z3="3.42045"
                           zFract="0.39818279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.2089"
                           xFract="0.02431855"
                           y3="3.19554"
                           yFract="0.37200048"
                           z3="0.68169"
                           zFract="0.07935717"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.09714"
                           xFract="0.3605455"
                           y3="1.44296"
                           yFract="0.16797844"
                           z3="1.56116"
                           zFract="0.18173838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.22338"
                           xFract="0.6080662"
                           y3="1.29722"
                           yFract="0.15101249"
                           z3="7.6399"
                           zFract="0.88937909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.23079"
                           xFract="0.95816601"
                           y3="1.31312"
                           yFract="0.15286345"
                           z3="4.35267"
                           zFract="0.50670476"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.73653"
                           xFract="0.78421562"
                           y3="6.77718"
                           yFract="0.78894778"
                           z3="2.23481"
                           zFract="0.26015959"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.22417"
                           xFract="0.49174576"
                           y3="3.90989"
                           yFract="0.45515967"
                           z3="8.27447"
                           zFract="0.9632509"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.17153"
                           xFract="0.48561781"
                           y3="8.46019"
                           yFract="0.98487101"
                           z3="4.78965"
                           zFract="0.55757465"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.18097"
                           xFract="0.95236634"
                           y3="4.18187"
                           yFract="0.48682152"
                           z3="4.62486"
                           zFract="0.53839105"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.91476"
                           xFract="0.4557266"
                           y3="8.54859"
                           yFract="0.99516187"
                           z3="0.46549"
                           zFract="0.05418881"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.67281"
                           xFract="0.77679782"
                           y3="2.08331"
                           yFract="0.24252311"
                           z3="2.08254"
                           zFract="0.24243348"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02999"
                           xFract="0.7019656"
                           y3="6.51536"
                           yFract="0.75846869"
                           z3="6.80657"
                           zFract="0.79236914"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.56905"
                           xFract="0.29906927"
                           y3="5.9363"
                           yFract="0.69105892"
                           z3="6.45007"
                           zFract="0.75086812"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.7591"
                           xFract="0.90325544"
                           y3="4.28752"
                           yFract="0.49912049"
                           z3="7.96518"
                           zFract="0.92724571"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.63809"
                           xFract="0.19069399"
                           y3="5.93755"
                           yFract="0.69120444"
                           z3="2.22441"
                           zFract="0.2589489"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.11605"
                           xFract="0.12992206"
                           y3="8.50997"
                           yFract="0.99066602"
                           z3="3.92538"
                           zFract="0.4569629"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09832"
                           xFract="0.24427046"
                           y3="2.13559"
                           yFract="0.24860916"
                           z3="6.78168"
                           zFract="0.78947164"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0229"
                           xFract="0.00266584"
                           y3="8.38358"
                           yFract="0.97595266"
                           z3="8.49585"
                           zFract="0.98902228"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85568"
                           xFract="0.21602416"
                           y3="3.04361"
                           yFract="0.35431394"
                           z3="1.51435"
                           zFract="0.17628912"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.44638"
                           xFract="0.75043856"
                           y3="1.67648"
                           yFract="0.19516306"
                           z3="5.53791"
                           zFract="0.64468139"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.6632"
                           xFract="0.5428543"
                           y3="4.59231"
                           yFract="0.53460182"
                           z3="4.41881"
                           zFract="0.51440427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76611"
                           xFract="0.2055971"
                           y3="2.27989"
                           yFract="0.26540746"
                           z3="3.3109"
                           zFract="0.38542981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.57983"
                           xFract="0.6495614"
                           y3="5.50199"
                           yFract="0.64049985"
                           z3="2.97068"
                           zFract="0.34582399"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49297"
                           xFract="0.87227461"
                           y3="5.7533"
                           yFract="0.66975545"
                           z3="0.76449"
                           zFract="0.08899611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.48427"
                           xFract="0.87126182"
                           y3="3.40884"
                           yFract="0.39683124"
                           z3="3.01098"
                           zFract="0.3505154"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.11356"
                           xFract="0.71169419"
                           y3="3.09566"
                           yFract="0.36037321"
                           z3="0.09598"
                           zFract="0.01117326"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.13515"
                           xFract="0.94703233"
                           y3="0.82334"
                           yFract="0.09584698"
                           z3="1.58378"
                           zFract="0.18437163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0405"
                           xFract="0.7031891"
                           y3="0.60858"
                           yFract="0.07084626"
                           z3="3.8718"
                           zFract="0.45072553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.48562"
                           xFract="0.63859418"
                           y3="7.84254"
                           yFract="0.9129689"
                           z3="1.20202"
                           zFract="0.13993003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90282"
                           xFract="0.91998623"
                           y3="8.06233"
                           yFract="0.93855518"
                           z3="3.45786"
                           zFract="0.40253778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11023"
                           xFract="0.36206934"
                           y3="6.83504"
                           yFract="0.7956834"
                           z3="8.16388"
                           zFract="0.95037686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.31954"
                           xFract="0.15361082"
                           y3="6.89556"
                           yFract="0.80272868"
                           z3="5.18477"
                           zFract="0.60357151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.80761"
                           xFract="0.32684062"
                           y3="4.7933"
                           yFract="0.55799955"
                           z3="4.28582"
                           zFract="0.49892259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.63485"
                           xFract="0.07390441"
                           y3="5.22249"
                           yFract="0.60796259"
                           z3="7.1984"
                           zFract="0.83798301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.92176"
                           xFract="0.80577869"
                           y3="3.34542"
                           yFract="0.38944837"
                           z3="6.3942"
                           zFract="0.74436416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.50643"
                           xFract="0.52460433"
                           y3="3.35887"
                           yFract="0.39101411"
                           z3="5.75709"
                           zFract="0.67019666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91907"
                           xFract="0.33981594"
                           y3="7.10437"
                           yFract="0.82703675"
                           z3="3.16592"
                           zFract="0.36855234"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78152"
                           xFract="0.09097862"
                           y3="7.1232"
                           yFract="0.8292288"
                           z3="0.86539"
                           zFract="0.10074213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39618"
                           xFract="0.39535746"
                           y3="4.17418"
                           yFract="0.48592631"
                           z3="1.72823"
                           zFract="0.2011874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.43497"
                           xFract="0.0506359"
                           y3="4.97874"
                           yFract="0.57958707"
                           z3="3.33192"
                           zFract="0.3878768"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20637"
                           xFract="0.60608602"
                           y3="5.6474"
                           yFract="0.65742738"
                           z3="8.38039"
                           zFract="0.9755813"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.21666"
                           xFract="0.8401087"
                           y3="5.74083"
                           yFract="0.66830379"
                           z3="5.48946"
                           zFract="0.63904121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.72715"
                           xFract="0.31747407"
                           y3="4.02003"
                           yFract="0.46798134"
                           z3="7.12865"
                           zFract="0.82986325"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.31888"
                           xFract="0.15353398"
                           y3="3.19153"
                           yFract="0.37153366"
                           z3="5.37785"
                           zFract="0.62604842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.97135"
                           xFract="0.34590198"
                           y3="1.23676"
                           yFract="0.1439742"
                           z3="5.40656"
                           zFract="0.62939062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27359"
                           xFract="0.14826167"
                           y3="1.14108"
                           yFract="0.13283586"
                           z3="8.15075"
                           zFract="0.94884836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54723"
                           xFract="0.64576635"
                           y3="8.05557"
                           yFract="0.93776823"
                           z3="6.19962"
                           zFract="0.72171264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50536"
                           xFract="0.87371696"
                           y3="7.5091"
                           yFract="0.87415234"
                           z3="7.49494"
                           zFract="0.87250395"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.23508"
                           xFract="0.49301582"
                           y3="2.67751"
                           yFract="0.31169536"
                           z3="3.42219"
                           zFract="0.39838535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.20306"
                           xFract="0.0236387"
                           y3="3.19681"
                           yFract="0.37214832"
                           z3="0.6766"
                           zFract="0.07876463"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.10572"
                           xFract="0.36154432"
                           y3="1.44526"
                           yFract="0.16824618"
                           z3="1.56447"
                           zFract="0.18212371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.21735"
                           xFract="0.60736423"
                           y3="1.29651"
                           yFract="0.15092984"
                           z3="7.63939"
                           zFract="0.88931972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.23554"
                           xFract="0.95871897"
                           y3="1.31226"
                           yFract="0.15276333"
                           z3="4.34648"
                           zFract="0.50598416"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.71627"
                           xFract="0.7818571"
                           y3="6.7796"
                           yFract="0.7892295"
                           z3="2.2320"
                           zFract="0.25983247"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.23026"
                           xFract="0.49245471"
                           y3="3.90296"
                           yFract="0.45435294"
                           z3="8.27282"
                           zFract="0.96305882"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1768"
                           xFract="0.48623131"
                           y3="8.4588"
                           yFract="0.9847092"
                           z3="4.7836"
                           zFract="0.55687035"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.18004"
                           xFract="0.95225808"
                           y3="4.18552"
                           yFract="0.48724642"
                           z3="4.61466"
                           zFract="0.53720364"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9170"
                           xFract="0.45598737"
                           y3="8.55936"
                           yFract="0.99641563"
                           z3="0.46948"
                           zFract="0.05465329"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.66663"
                           xFract="0.77607839"
                           y3="2.08673"
                           yFract="0.24292125"
                           z3="2.07672"
                           zFract="0.24175596"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0334"
                           xFract="0.70236257"
                           y3="6.51138"
                           yFract="0.75800537"
                           z3="6.81644"
                           zFract="0.79351813"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.57503"
                           xFract="0.29976542"
                           y3="5.9214"
                           yFract="0.68932438"
                           z3="6.4633"
                           zFract="0.75240826"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.7525"
                           xFract="0.90248712"
                           y3="4.29198"
                           yFract="0.49963969"
                           z3="7.96537"
                           zFract="0.92726783"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.6419"
                           xFract="0.19113752"
                           y3="5.93622"
                           yFract="0.69104961"
                           z3="2.22382"
                           zFract="0.25888022"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.12364"
                           xFract="0.13080563"
                           y3="8.49484"
                           yFract="0.9889047"
                           z3="3.92032"
                           zFract="0.45637386"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09855"
                           xFract="0.24429724"
                           y3="2.15207"
                           yFract="0.25052763"
                           z3="6.78668"
                           zFract="0.7900537"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0217"
                           xFract="0.00252615"
                           y3="8.37813"
                           yFract="0.97531821"
                           z3="8.49363"
                           zFract="0.98876384"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85414"
                           xFract="0.21584489"
                           y3="3.03704"
                           yFract="0.35354911"
                           z3="1.51484"
                           zFract="0.17634616"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.45786"
                           xFract="0.75177497"
                           y3="1.67715"
                           yFract="0.19524105"
                           z3="5.53491"
                           zFract="0.64433215"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.66418"
                           xFract="0.54296838"
                           y3="4.59149"
                           yFract="0.53450637"
                           z3="4.43161"
                           zFract="0.51589435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s21s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.76249"
                           xFract="0.20517569"
                           y3="2.28571"
                           yFract="0.26608498"
                           z3="3.31296"
                           zFract="0.38566962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.58472"
                           xFract="0.65013065"
                           y3="5.49459"
                           yFract="0.6396384"
                           z3="2.97695"
                           zFract="0.34655389"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4936"
                           xFract="0.87234795"
                           y3="5.75116"
                           yFract="0.66950633"
                           z3="0.76403"
                           zFract="0.08894257"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4776"
                           xFract="0.87048535"
                           y3="3.40226"
                           yFract="0.39606525"
                           z3="3.01215"
                           zFract="0.35065161"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.11979"
                           xFract="0.71241943"
                           y3="3.10296"
                           yFract="0.36122302"
                           z3="0.0962"
                           zFract="0.01119887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.13761"
                           xFract="0.9473187"
                           y3="0.82072"
                           yFract="0.09554198"
                           z3="1.5852"
                           zFract="0.18453693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.03152"
                           xFract="0.70214371"
                           y3="0.61073"
                           yFract="0.07109654"
                           z3="3.87583"
                           zFract="0.45119467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.48887"
                           xFract="0.63897252"
                           y3="7.85442"
                           yFract="0.91435187"
                           z3="1.19985"
                           zFract="0.13967742"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90419"
                           xFract="0.92014572"
                           y3="8.06081"
                           yFract="0.93837823"
                           z3="3.44665"
                           zFract="0.40123279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10983"
                           xFract="0.36202277"
                           y3="6.83605"
                           yFract="0.79580098"
                           z3="8.17029"
                           zFract="0.95112306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.32944"
                           xFract="0.1547633"
                           y3="6.90042"
                           yFract="0.80329445"
                           z3="5.18998"
                           zFract="0.60417802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8098"
                           xFract="0.32709556"
                           y3="4.78154"
                           yFract="0.55663054"
                           z3="4.27853"
                           zFract="0.49807394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.62879"
                           xFract="0.07319895"
                           y3="5.22131"
                           yFract="0.60782522"
                           z3="7.20238"
                           zFract="0.83844633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.90906"
                           xFract="0.80430025"
                           y3="3.34173"
                           yFract="0.38901881"
                           z3="6.39716"
                           zFract="0.74470874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.50262"
                           xFract="0.5241608"
                           y3="3.35857"
                           yFract="0.39097919"
                           z3="5.76228"
                           zFract="0.67080084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91781"
                           xFract="0.33966926"
                           y3="7.10404"
                           yFract="0.82699834"
                           z3="3.16448"
                           zFract="0.36838471"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78366"
                           xFract="0.09122774"
                           y3="7.11807"
                           yFract="0.8286316"
                           z3="0.86651"
                           zFract="0.10087251"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39904"
                           xFract="0.3956904"
                           y3="4.16821"
                           yFract="0.48523133"
                           z3="1.72514"
                           zFract="0.20082769"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.44118"
                           xFract="0.05135882"
                           y3="4.98377"
                           yFract="0.58017262"
                           z3="3.33097"
                           zFract="0.38776621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2005"
                           xFract="0.60540268"
                           y3="5.65243"
                           yFract="0.65801294"
                           z3="8.38146"
                           zFract="0.97570587"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.20793"
                           xFract="0.83909242"
                           y3="5.74492"
                           yFract="0.66877992"
                           z3="5.48302"
                           zFract="0.63829151"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73143"
                           xFract="0.31797232"
                           y3="4.02511"
                           yFract="0.46857271"
                           z3="7.13067"
                           zFract="0.8300984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.31478"
                           xFract="0.15305669"
                           y3="3.19734"
                           yFract="0.37221002"
                           z3="5.37533"
                           zFract="0.62575506"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.9753"
                           xFract="0.34636181"
                           y3="1.23446"
                           yFract="0.14370645"
                           z3="5.41371"
                           zFract="0.63022297"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27617"
                           xFract="0.14856201"
                           y3="1.14679"
                           yFract="0.13350057"
                           z3="8.14248"
                           zFract="0.94788563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54016"
                           xFract="0.64494332"
                           y3="8.05817"
                           yFract="0.9380709"
                           z3="6.19139"
                           zFract="0.72075456"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50698"
                           xFract="0.87390555"
                           y3="7.50544"
                           yFract="0.87372628"
                           z3="7.50083"
                           zFract="0.87318961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.24524"
                           xFract="0.49419857"
                           y3="2.66683"
                           yFract="0.31045208"
                           z3="3.42395"
                           zFract="0.39859023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.19724"
                           xFract="0.02296118"
                           y3="3.19814"
                           yFract="0.37230315"
                           z3="0.67147"
                           zFract="0.07816743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.11431"
                           xFract="0.3625443"
                           y3="1.44744"
                           yFract="0.16849996"
                           z3="1.56756"
                           zFract="0.18248342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.21124"
                           xFract="0.60665295"
                           y3="1.29572"
                           yFract="0.15083787"
                           z3="7.63887"
                           zFract="0.88925918"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.24044"
                           xFract="0.95928939"
                           y3="1.31182"
                           yFract="0.15271211"
                           z3="4.34068"
                           zFract="0.50530897"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.69637"
                           xFract="0.7795405"
                           y3="6.78242"
                           yFract="0.78955778"
                           z3="2.22916"
                           zFract="0.25950186"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.23709"
                           xFract="0.49324981"
                           y3="3.89623"
                           yFract="0.45356948"
                           z3="8.27188"
                           zFract="0.96294939"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1821"
                           xFract="0.48684829"
                           y3="8.45763"
                           yFract="0.984573"
                           z3="4.77718"
                           zFract="0.55612298"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17837"
                           xFract="0.95206367"
                           y3="4.1888"
                           yFract="0.48762826"
                           z3="4.60569"
                           zFract="0.53615942"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.91932"
                           xFract="0.45625744"
                           y3="8.57027"
                           yFract="0.99768569"
                           z3="0.47332"
                           zFract="0.05510032"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.66009"
                           xFract="0.77531705"
                           y3="2.08985"
                           yFract="0.24328445"
                           z3="2.07038"
                           zFract="0.2410179"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03751"
                           xFract="0.70284102"
                           y3="6.50631"
                           yFract="0.75741516"
                           z3="6.82656"
                           zFract="0.79469623"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.58012"
                           xFract="0.30035796"
                           y3="5.90662"
                           yFract="0.6876038"
                           z3="6.47707"
                           zFract="0.75401126"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.74602"
                           xFract="0.90173277"
                           y3="4.29631"
                           yFract="0.50014375"
                           z3="7.96585"
                           zFract="0.92732371"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.64568"
                           xFract="0.19157756"
                           y3="5.93522"
                           yFract="0.6909332"
                           z3="2.22267"
                           zFract="0.25874635"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.1310"
                           xFract="0.13166242"
                           y3="8.47972"
                           yFract="0.98714455"
                           z3="3.91572"
                           zFract="0.45583836"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09872"
                           xFract="0.24431703"
                           y3="2.16862"
                           yFract="0.25245426"
                           z3="6.79193"
                           zFract="0.79066486"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.02107"
                           xFract="0.00245281"
                           y3="8.37431"
                           yFract="0.97487352"
                           z3="8.49183"
                           zFract="0.9885543"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85283"
                           xFract="0.21569239"
                           y3="3.0299"
                           yFract="0.35271793"
                           z3="1.51548"
                           zFract="0.17642066"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.46948"
                           xFract="0.75312769"
                           y3="1.67793"
                           yFract="0.19533186"
                           z3="5.53199"
                           zFract="0.64399223"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.6658"
                           xFract="0.54315697"
                           y3="4.59103"
                           yFract="0.53445282"
                           z3="4.44339"
                           zFract="0.51726569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75888"
                           xFract="0.20475544"
                           y3="2.29147"
                           yFract="0.26675552"
                           z3="3.31497"
                           zFract="0.38590361"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.58946"
                           xFract="0.65068245"
                           y3="5.48717"
                           yFract="0.63877462"
                           z3="2.98329"
                           zFract="0.34729195"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49411"
                           xFract="0.87240732"
                           y3="5.74887"
                           yFract="0.66923975"
                           z3="0.76362"
                           zFract="0.08889484"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.47082"
                           xFract="0.86969608"
                           y3="3.39558"
                           yFract="0.39528761"
                           z3="3.01333"
                           zFract="0.35078897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.12593"
                           xFract="0.71313421"
                           y3="3.1103"
                           yFract="0.36207748"
                           z3="0.09662"
                           zFract="0.01124777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.13995"
                           xFract="0.94759111"
                           y3="0.81825"
                           yFract="0.09525445"
                           z3="1.58649"
                           zFract="0.18468711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0222"
                           xFract="0.70105875"
                           y3="0.61297"
                           yFract="0.07135731"
                           z3="3.8798"
                           zFract="0.45165683"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.49201"
                           xFract="0.63933806"
                           y3="7.86616"
                           yFract="0.91571856"
                           z3="1.19776"
                           zFract="0.13943411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9056"
                           xFract="0.92030986"
                           y3="8.05852"
                           yFract="0.93811164"
                           z3="3.4353"
                           zFract="0.39991151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10941"
                           xFract="0.36197388"
                           y3="6.83722"
                           yFract="0.79593718"
                           z3="8.17658"
                           zFract="0.95185529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.33933"
                           xFract="0.15591462"
                           y3="6.90529"
                           yFract="0.80386137"
                           z3="5.19518"
                           zFract="0.60478337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.81193"
                           xFract="0.32734352"
                           y3="4.76993"
                           yFract="0.55527899"
                           z3="4.27124"
                           zFract="0.49722529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.62289"
                           xFract="0.07251212"
                           y3="5.22027"
                           yFract="0.60770415"
                           z3="7.20629"
                           zFract="0.83890151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.89651"
                           xFract="0.80283927"
                           y3="3.33794"
                           yFract="0.3885776"
                           z3="6.40012"
                           zFract="0.74505332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.49896"
                           xFract="0.52373473"
                           y3="3.3581"
                           yFract="0.39092448"
                           z3="5.76759"
                           zFract="0.67141899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91656"
                           xFract="0.33952375"
                           y3="7.10377"
                           yFract="0.82696691"
                           z3="3.16311"
                           zFract="0.36822522"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78614"
                           xFract="0.09151644"
                           y3="7.11276"
                           yFract="0.82801345"
                           z3="0.86795"
                           zFract="0.10104014"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40191"
                           xFract="0.3960245"
                           y3="4.16239"
                           yFract="0.48455381"
                           z3="1.72196"
                           zFract="0.20045749"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.4478"
                           xFract="0.05212947"
                           y3="4.98918"
                           yFract="0.58080241"
                           z3="3.32983"
                           zFract="0.3876335"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19464"
                           xFract="0.6047205"
                           y3="5.6573"
                           yFract="0.65857986"
                           z3="8.38252"
                           zFract="0.97582926"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.19929"
                           xFract="0.83808662"
                           y3="5.74894"
                           yFract="0.6692479"
                           z3="5.47661"
                           zFract="0.63754531"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73558"
                           xFract="0.31845543"
                           y3="4.03019"
                           yFract="0.46916409"
                           z3="7.13268"
                           zFract="0.83033239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.31049"
                           xFract="0.15255728"
                           y3="3.20315"
                           yFract="0.37288638"
                           z3="5.3729"
                           zFract="0.62547218"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.97939"
                           xFract="0.34683794"
                           y3="1.23204"
                           yFract="0.14342473"
                           z3="5.42076"
                           zFract="0.63104368"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27873"
                           xFract="0.14886003"
                           y3="1.15245"
                           yFract="0.13415947"
                           z3="8.13417"
                           zFract="0.94691824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53291"
                           xFract="0.64409933"
                           y3="8.06099"
                           yFract="0.93839918"
                           z3="6.18288"
                           zFract="0.71976389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50835"
                           xFract="0.87406504"
                           y3="7.5016"
                           yFract="0.87327925"
                           z3="7.50651"
                           zFract="0.87385084"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.25539"
                           xFract="0.49538016"
                           y3="2.65621"
                           yFract="0.30921578"
                           z3="3.42573"
                           zFract="0.39879745"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.19147"
                           xFract="0.02228948"
                           y3="3.19954"
                           yFract="0.37246613"
                           z3="0.66631"
                           zFract="0.07756675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.12289"
                           xFract="0.36354312"
                           y3="1.44951"
                           yFract="0.16874094"
                           z3="1.57042"
                           zFract="0.18281636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.20507"
                           xFract="0.60593469"
                           y3="1.29485"
                           yFract="0.15073659"
                           z3="7.63835"
                           zFract="0.88919865"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.24549"
                           xFract="0.95987727"
                           y3="1.31179"
                           yFract="0.15270862"
                           z3="4.33526"
                           zFract="0.50467802"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.67696"
                           xFract="0.77728093"
                           y3="6.78559"
                           yFract="0.78992681"
                           z3="2.2263"
                           zFract="0.25916892"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.24463"
                           xFract="0.49412756"
                           y3="3.8897"
                           yFract="0.45280931"
                           z3="8.27164"
                           zFract="0.96292146"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.18739"
                           xFract="0.48746412"
                           y3="8.45671"
                           yFract="0.9844659"
                           z3="4.7704"
                           zFract="0.55533371"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17598"
                           xFract="0.95178545"
                           y3="4.19169"
                           yFract="0.48796469"
                           z3="4.59797"
                           zFract="0.53526072"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.92171"
                           xFract="0.45653567"
                           y3="8.58128"
                           yFract="0.99896739"
                           z3="0.47696"
                           zFract="0.05552406"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.65321"
                           xFract="0.77451614"
                           y3="2.09263"
                           yFract="0.24360808"
                           z3="2.06352"
                           zFract="0.24021931"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04225"
                           xFract="0.70339282"
                           y3="6.50037"
                           yFract="0.75672367"
                           z3="6.83679"
                           zFract="0.79588712"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.5843"
                           xFract="0.30084456"
                           y3="5.8921"
                           yFract="0.6859135"
                           z3="6.4913"
                           zFract="0.75566781"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.73966"
                           xFract="0.90099239"
                           y3="4.30047"
                           yFract="0.50062803"
                           z3="7.9666"
                           zFract="0.92741102"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.64945"
                           xFract="0.19201643"
                           y3="5.93456"
                           yFract="0.69085637"
                           z3="2.22097"
                           zFract="0.25854845"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.13811"
                           xFract="0.13249012"
                           y3="8.46464"
                           yFract="0.98538905"
                           z3="3.9116"
                           zFract="0.45535874"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09889"
                           xFract="0.24433682"
                           y3="2.18514"
                           yFract="0.25437739"
                           z3="6.79736"
                           zFract="0.79129698"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.02113"
                           xFract="0.00245979"
                           y3="8.37219"
                           yFract="0.97462672"
                           z3="8.49052"
                           zFract="0.9884018"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85173"
                           xFract="0.21556433"
                           y3="3.02222"
                           yFract="0.35182388"
                           z3="1.51624"
                           zFract="0.17650914"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.48121"
                           xFract="0.7544932"
                           y3="1.67881"
                           yFract="0.1954343"
                           z3="5.52913"
                           zFract="0.64365929"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.66808"
                           xFract="0.54342239"
                           y3="4.59098"
                           yFract="0.534447"
                           z3="4.4541"
                           zFract="0.51851247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s8;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75528"
                           xFract="0.20433636"
                           y3="2.29714"
                           yFract="0.26741558"
                           z3="3.31693"
                           zFract="0.38613178"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.59404"
                           xFract="0.65121562"
                           y3="5.47976"
                           yFract="0.63791201"
                           z3="2.98968"
                           zFract="0.34803582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49449"
                           xFract="0.87245156"
                           y3="5.74646"
                           yFract="0.66895919"
                           z3="0.76327"
                           zFract="0.08885409"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.46397"
                           xFract="0.86889865"
                           y3="3.38883"
                           yFract="0.39450183"
                           z3="3.01452"
                           zFract="0.3509275"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.13194"
                           xFract="0.71383385"
                           y3="3.11765"
                           yFract="0.36293312"
                           z3="0.09724"
                           zFract="0.01131994"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14216"
                           xFract="0.94784838"
                           y3="0.81596"
                           yFract="0.09498786"
                           z3="1.58764"
                           zFract="0.18482098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.01259"
                           xFract="0.69994003"
                           y3="0.61531"
                           yFract="0.07162971"
                           z3="3.88372"
                           zFract="0.45211316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.49504"
                           xFract="0.63969079"
                           y3="7.87775"
                           yFract="0.91706778"
                           z3="1.19575"
                           zFract="0.13920013"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90704"
                           xFract="0.92047749"
                           y3="8.05551"
                           yFract="0.93776124"
                           z3="3.42384"
                           zFract="0.39857743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10897"
                           xFract="0.36192266"
                           y3="6.83853"
                           yFract="0.79608968"
                           z3="8.18276"
                           zFract="0.95257472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.34919"
                           xFract="0.15706244"
                           y3="6.91016"
                           yFract="0.8044283"
                           z3="5.20037"
                           zFract="0.60538755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.81398"
                           xFract="0.32758216"
                           y3="4.75848"
                           yFract="0.55394607"
                           z3="4.26398"
                           zFract="0.49638014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.61717"
                           xFract="0.07184624"
                           y3="5.21936"
                           yFract="0.60759822"
                           z3="7.21012"
                           zFract="0.83934737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.88415"
                           xFract="0.80140042"
                           y3="3.33405"
                           yFract="0.38812476"
                           z3="6.40307"
                           zFract="0.74539674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.49545"
                           xFract="0.52332612"
                           y3="3.35743"
                           yFract="0.39084648"
                           z3="5.77299"
                           zFract="0.67204761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91532"
                           xFract="0.33937939"
                           y3="7.10358"
                           yFract="0.82694479"
                           z3="3.16181"
                           zFract="0.36807389"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.78894"
                           xFract="0.0918424"
                           y3="7.10729"
                           yFract="0.82737668"
                           z3="0.86967"
                           zFract="0.10124037"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40478"
                           xFract="0.39635861"
                           y3="4.15674"
                           yFract="0.48389608"
                           z3="1.7187"
                           zFract="0.20007799"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.45479"
                           xFract="0.05294319"
                           y3="4.99494"
                           yFract="0.58147295"
                           z3="3.32849"
                           zFract="0.38747751"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18878"
                           xFract="0.60403833"
                           y3="5.66199"
                           yFract="0.65912584"
                           z3="8.38357"
                           zFract="0.9759515"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.19076"
                           xFract="0.83709362"
                           y3="5.75288"
                           yFract="0.66970656"
                           z3="5.47025"
                           zFract="0.63680493"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73957"
                           xFract="0.31891992"
                           y3="4.03526"
                           yFract="0.4697543"
                           z3="7.13467"
                           zFract="0.83056405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.30603"
                           xFract="0.15203809"
                           y3="3.20895"
                           yFract="0.37356157"
                           z3="5.37056"
                           zFract="0.62519977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98359"
                           xFract="0.34732687"
                           y3="1.22952"
                           yFract="0.14313137"
                           z3="5.42771"
                           zFract="0.63185274"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28125"
                           xFract="0.14915339"
                           y3="1.15804"
                           yFract="0.13481021"
                           z3="8.12586"
                           zFract="0.94595086"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5255"
                           xFract="0.64323671"
                           y3="8.06397"
                           yFract="0.93874609"
                           z3="6.17414"
                           zFract="0.71874645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50947"
                           xFract="0.87419542"
                           y3="7.4976"
                           yFract="0.8728136"
                           z3="7.51195"
                           zFract="0.87448412"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2655"
                           xFract="0.49655709"
                           y3="2.64569"
                           yFract="0.30799112"
                           z3="3.42752"
                           zFract="0.39900583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.18576"
                           xFract="0.02162477"
                           y3="3.20099"
                           yFract="0.37263492"
                           z3="0.66113"
                           zFract="0.07696373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13143"
                           xFract="0.36453728"
                           y3="1.45147"
                           yFract="0.1689691"
                           z3="1.57304"
                           zFract="0.18312136"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.19884"
                           xFract="0.60520944"
                           y3="1.2939"
                           yFract="0.150626"
                           z3="7.63783"
                           zFract="0.88913811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.25065"
                           xFract="0.96047796"
                           y3="1.31215"
                           yFract="0.15275053"
                           z3="4.33022"
                           zFract="0.5040913"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.65817"
                           xFract="0.77509354"
                           y3="6.78909"
                           yFract="0.79033425"
                           z3="2.22342"
                           zFract="0.25883366"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.25284"
                           xFract="0.49508331"
                           y3="3.88341"
                           yFract="0.45207707"
                           z3="8.27211"
                           zFract="0.96297617"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.19262"
                           xFract="0.48807295"
                           y3="8.45604"
                           yFract="0.9843879"
                           z3="4.76329"
                           zFract="0.55450602"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.17285"
                           xFract="0.95142107"
                           y3="4.19421"
                           yFract="0.48825805"
                           z3="4.59149"
                           zFract="0.53450637"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.92418"
                           xFract="0.45682321"
                           y3="0.00221"
                           yFract="0.00025727"
                           z3="0.48038"
                           zFract="0.05592219"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.64603"
                           xFract="0.7736803"
                           y3="2.09508"
                           yFract="0.24389329"
                           z3="2.05616"
                           zFract="0.23936252"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04755"
                           xFract="0.7040098"
                           y3="6.4938"
                           yFract="0.75595884"
                           z3="6.84703"
                           zFract="0.79707919"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.58755"
                           xFract="0.3012229"
                           y3="5.87793"
                           yFract="0.68426393"
                           z3="6.50594"
                           zFract="0.75737208"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.73342"
                           xFract="0.90026597"
                           y3="4.30442"
                           yFract="0.50108786"
                           z3="7.96758"
                           zFract="0.9275251"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.6532"
                           xFract="0.19245298"
                           y3="5.93422"
                           yFract="0.69081679"
                           z3="2.21871"
                           zFract="0.25828535"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.14492"
                           xFract="0.13328288"
                           y3="8.44963"
                           yFract="0.9836417"
                           z3="3.90794"
                           zFract="0.45493267"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09906"
                           xFract="0.24435661"
                           y3="2.20153"
                           yFract="0.25628539"
                           z3="6.80289"
                           zFract="0.79194074"/>
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                           id="a45"
                           x3="0.02197"
                           xFract="0.00255758"
                           y3="8.3718"
                           yFract="0.97458132"
                           z3="8.48974"
                           zFract="0.988311"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.85079"
                           xFract="0.2154549"
                           y3="3.01404"
                           yFract="0.35087163"
                           z3="1.51709"
                           zFract="0.17660809"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.49302"
                           xFract="0.75586803"
                           y3="1.67977"
                           yFract="0.19554606"
                           z3="5.52633"
                           zFract="0.64333333"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.67099"
                           xFract="0.54376115"
                           y3="4.59135"
                           yFract="0.53449007"
                           z3="4.46369"
                           zFract="0.51962886"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.75171"
                           xFract="0.20392076"
                           y3="2.30272"
                           yFract="0.26806516"
                           z3="3.31882"
                           zFract="0.3863518"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.59844"
                           xFract="0.65172783"
                           y3="5.47237"
                           yFract="0.63705172"
                           z3="2.99612"
                           zFract="0.34878552"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49473"
                           xFract="0.8724795"
                           y3="5.74393"
                           yFract="0.66866467"
                           z3="0.7630"
                           zFract="0.08882266"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45707"
                           xFract="0.86809541"
                           y3="3.38203"
                           yFract="0.39371023"
                           z3="3.01573"
                           zFract="0.35106836"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.13782"
                           xFract="0.71451835"
                           y3="3.12497"
                           yFract="0.36378525"
                           z3="0.09807"
                           zFract="0.01141656"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14426"
                           xFract="0.94809284"
                           y3="0.81384"
                           yFract="0.09474107"
                           z3="1.58866"
                           zFract="0.18493972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.00274"
                           xFract="0.69879336"
                           y3="0.61772"
                           yFract="0.07191027"
                           z3="3.88757"
                           zFract="0.45256135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.49793"
                           xFract="0.64002722"
                           y3="7.88917"
                           yFract="0.91839721"
                           z3="1.19382"
                           zFract="0.13897545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90849"
                           xFract="0.92064629"
                           y3="8.05179"
                           yFract="0.93732819"
                           z3="3.41232"
                           zFract="0.39723636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1085"
                           xFract="0.36186794"
                           y3="6.8400"
                           yFract="0.79626081"
                           z3="8.1888"
                           zFract="0.95327785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.35901"
                           xFract="0.15820561"
                           y3="6.91499"
                           yFract="0.80499057"
                           z3="5.20552"
                           zFract="0.60598707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.81598"
                           xFract="0.32781499"
                           y3="4.7472"
                           yFract="0.55263294"
                           z3="4.25674"
                           zFract="0.49553731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.61163"
                           xFract="0.07120132"
                           y3="5.21858"
                           yFract="0.60750742"
                           z3="7.21385"
                           zFract="0.83978158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.87202"
                           xFract="0.79998833"
                           y3="3.33008"
                           yFract="0.3876626"
                           z3="6.4060"
                           zFract="0.74573783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.49211"
                           xFract="0.5229373"
                           y3="3.35657"
                           yFract="0.39074637"
                           z3="5.77847"
                           zFract="0.67268555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9141"
                           xFract="0.33923737"
                           y3="7.10347"
                           yFract="0.82693198"
                           z3="3.16057"
                           zFract="0.36792954"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.79203"
                           xFract="0.09220211"
                           y3="7.10169"
                           yFract="0.82672477"
                           z3="0.87167"
                           zFract="0.1014732"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40765"
                           xFract="0.39669271"
                           y3="4.15126"
                           yFract="0.48325814"
                           z3="1.71537"
                           zFract="0.19969034"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.46212"
                           xFract="0.0537965"
                           y3="5.0010"
                           yFract="0.58217841"
                           z3="3.32697"
                           zFract="0.38730056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18295"
                           xFract="0.60335964"
                           y3="5.66651"
                           yFract="0.65965202"
                           z3="8.38461"
                           zFract="0.97607256"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.18236"
                           xFract="0.83611576"
                           y3="5.75673"
                           yFract="0.67015475"
                           z3="5.46395"
                           zFract="0.63607153"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74339"
                           xFract="0.31936461"
                           y3="4.04029"
                           yFract="0.47033985"
                           z3="7.13666"
                           zFract="0.83079571"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.3014"
                           xFract="0.1514991"
                           y3="3.21472"
                           yFract="0.37423327"
                           z3="5.36834"
                           zFract="0.62494134"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98789"
                           xFract="0.34782744"
                           y3="1.22692"
                           yFract="0.1428287"
                           z3="5.43454"
                           zFract="0.63264784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28371"
                           xFract="0.14943976"
                           y3="1.16353"
                           yFract="0.13544932"
                           z3="8.11756"
                           zFract="0.94498463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51798"
                           xFract="0.64236129"
                           y3="8.06706"
                           yFract="0.93910581"
                           z3="6.16522"
                           zFract="0.71770805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51031"
                           xFract="0.8742932"
                           y3="7.49345"
                           yFract="0.87233049"
                           z3="7.51714"
                           zFract="0.8750883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.27555"
                           xFract="0.49772703"
                           y3="2.63529"
                           yFract="0.30678043"
                           z3="3.42931"
                           zFract="0.3992142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.18015"
                           xFract="0.02097169"
                           y3="3.2025"
                           yFract="0.37281071"
                           z3="0.65597"
                           zFract="0.07636304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.13991"
                           xFract="0.36552446"
                           y3="1.45332"
                           yFract="0.16918447"
                           z3="1.57544"
                           zFract="0.18340075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.19258"
                           xFract="0.60448069"
                           y3="1.29291"
                           yFract="0.15051075"
                           z3="7.63731"
                           zFract="0.88907758"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.25592"
                           xFract="0.96109145"
                           y3="1.31288"
                           yFract="0.15283551"
                           z3="4.32556"
                           zFract="0.50354882"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.64009"
                           xFract="0.77298881"
                           y3="6.79286"
                           yFract="0.79077313"
                           z3="2.22053"
                           zFract="0.25849722"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.26167"
                           xFract="0.49611123"
                           y3="3.87736"
                           yFract="0.45137278"
                           z3="8.27327"
                           zFract="0.96311121"/>
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                           id="a35"
                           x3="4.19776"
                           xFract="0.48867131"
                           y3="8.45564"
                           yFract="0.98434134"
                           z3="4.75588"
                           zFract="0.5536434"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.16902"
                           xFract="0.95097522"
                           y3="4.19637"
                           yFract="0.4885095"
                           z3="4.58623"
                           zFract="0.53389404"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9267"
                           xFract="0.45711657"
                           y3="0.01333"
                           yFract="0.00155178"
                           z3="0.48355"
                           zFract="0.05629122"/>
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                           id="a38"
                           x3="6.63858"
                           xFract="0.77281302"
                           y3="2.09717"
                           yFract="0.24413659"
                           z3="2.0483"
                           zFract="0.23844752"/>
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                           id="a39"
                           x3="6.05333"
                           xFract="0.70468267"
                           y3="6.48682"
                           yFract="0.75514628"
                           z3="6.85714"
                           zFract="0.79825612"/>
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                           x3="2.58988"
                           xFract="0.30149414"
                           y3="5.86427"
                           yFract="0.68267374"
                           z3="6.52092"
                           zFract="0.75911594"/>
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                           x3="7.72731"
                           xFract="0.89955469"
                           y3="4.30813"
                           yFract="0.50151975"
                           z3="7.96878"
                           zFract="0.9276648"/>
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                           id="a42"
                           x3="1.65694"
                           xFract="0.19288836"
                           y3="5.93418"
                           yFract="0.69081213"
                           z3="2.21588"
                           zFract="0.25795591"/>
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                           x3="1.15141"
                           xFract="0.1340384"
                           y3="8.43475"
                           yFract="0.98190948"
                           z3="3.90476"
                           zFract="0.45456248"/>
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                           id="a44"
                           x3="2.09927"
                           xFract="0.24438106"
                           y3="2.21771"
                           yFract="0.25816894"
                           z3="6.80845"
                           zFract="0.792588"/>
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                           xFract="0.00275315"
                           y3="8.37311"
                           yFract="0.97473382"
                           z3="8.48953"
                           zFract="0.98828655"/>
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                           x3="1.85001"
                           xFract="0.2153641"
                           y3="3.00542"
                           yFract="0.34986815"
                           z3="1.51801"
                           zFract="0.17671519"/>
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                           x3="6.5049"
                           xFract="0.75725101"
                           y3="1.68076"
                           yFract="0.1956613"
                           z3="5.52357"
                           zFract="0.64301203"/>
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                           x3="4.67452"
                           xFract="0.54417209"
                           y3="4.59215"
                           yFract="0.5345832"
                           z3="4.47217"
                           zFract="0.52061604"/>
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                     <bond atomRefs2="a14 a41" order="S"/>
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                     <bond atomRefs2="a15 a24" order="S"/>
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                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s26;s1s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74819"
                           xFract="0.20351099"
                           y3="2.30819"
                           yFract="0.26870194"
                           z3="3.32065"
                           zFract="0.38656483"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.60266"
                           xFract="0.65221909"
                           y3="5.46502"
                           yFract="0.63619609"
                           z3="3.0026"
                           zFract="0.34953987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49483"
                           xFract="0.87249114"
                           y3="5.7413"
                           yFract="0.66835851"
                           z3="0.7628"
                           zFract="0.08879938"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.45016"
                           xFract="0.867291"
                           y3="3.37523"
                           yFract="0.39291862"
                           z3="3.01695"
                           zFract="0.35121039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.14354"
                           xFract="0.71518423"
                           y3="3.13223"
                           yFract="0.36463041"
                           z3="0.09909"
                           zFract="0.0115353"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14622"
                           xFract="0.94832101"
                           y3="0.81192"
                           yFract="0.09451755"
                           z3="1.58954"
                           zFract="0.18504216"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.9927"
                           xFract="0.69762458"
                           y3="0.6202"
                           yFract="0.07219897"
                           z3="3.89134"
                           zFract="0.45300022"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.50069"
                           xFract="0.64034852"
                           y3="7.90039"
                           yFract="0.91970335"
                           z3="1.19197"
                           zFract="0.13876009"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.90995"
                           xFract="0.92081625"
                           y3="8.04741"
                           yFract="0.9368183"
                           z3="3.40077"
                           zFract="0.39589179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10801"
                           xFract="0.3618109"
                           y3="6.84161"
                           yFract="0.79644823"
                           z3="8.19471"
                           zFract="0.95396585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.36876"
                           xFract="0.15934064"
                           y3="6.91979"
                           yFract="0.80554935"
                           z3="5.21065"
                           zFract="0.60658427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.81792"
                           xFract="0.32804083"
                           y3="4.73613"
                           yFract="0.55134425"
                           z3="4.24954"
                           zFract="0.49469915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.6063"
                           xFract="0.07058084"
                           y3="5.21793"
                           yFract="0.60743175"
                           z3="7.21747"
                           zFract="0.840203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.86013"
                           xFract="0.79860419"
                           y3="3.32606"
                           yFract="0.38719462"
                           z3="6.40891"
                           zFract="0.74607659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.48892"
                           xFract="0.52256595"
                           y3="3.35552"
                           yFract="0.39062413"
                           z3="5.78401"
                           zFract="0.67333048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9129"
                           xFract="0.33909768"
                           y3="7.10343"
                           yFract="0.82692733"
                           z3="3.15941"
                           zFract="0.3677945"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.79539"
                           xFract="0.09259326"
                           y3="7.09598"
                           yFract="0.82606005"
                           z3="0.87392"
                           zFract="0.10173512"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41052"
                           xFract="0.39702681"
                           y3="4.14596"
                           yFract="0.48264115"
                           z3="1.71197"
                           zFract="0.19929453"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.46973"
                           xFract="0.0546824"
                           y3="5.00733"
                           yFract="0.5829153"
                           z3="3.32528"
                           zFract="0.38710382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17716"
                           xFract="0.60268562"
                           y3="5.67082"
                           yFract="0.66015376"
                           z3="8.38565"
                           zFract="0.97619363"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.1741"
                           xFract="0.83515419"
                           y3="5.76047"
                           yFract="0.67059013"
                           z3="5.45771"
                           zFract="0.63534511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74702"
                           xFract="0.31978719"
                           y3="4.04528"
                           yFract="0.47092075"
                           z3="7.13864"
                           zFract="0.83102621"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.29661"
                           xFract="0.15094148"
                           y3="3.22046"
                           yFract="0.37490147"
                           z3="5.36623"
                           zFract="0.62469571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99227"
                           xFract="0.34833733"
                           y3="1.22424"
                           yFract="0.14251672"
                           z3="5.44126"
                           zFract="0.63343013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2861"
                           xFract="0.14971799"
                           y3="1.1689"
                           yFract="0.13607445"
                           z3="8.10929"
                           zFract="0.9440219"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51038"
                           xFract="0.64147655"
                           y3="8.07019"
                           yFract="0.93947018"
                           z3="6.15616"
                           zFract="0.71665335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51089"
                           xFract="0.87436072"
                           y3="7.48916"
                           yFract="0.87183108"
                           z3="7.52207"
                           zFract="0.87566221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.28553"
                           xFract="0.49888883"
                           y3="2.62503"
                           yFract="0.30558604"
                           z3="3.43111"
                           zFract="0.39942375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.17464"
                           xFract="0.02033026"
                           y3="3.20404"
                           yFract="0.37298998"
                           z3="0.65083"
                           zFract="0.07576468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.1483"
                           xFract="0.36650116"
                           y3="1.45505"
                           yFract="0.16938586"
                           z3="1.57761"
                           zFract="0.18365336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.18631"
                           xFract="0.60375079"
                           y3="1.29186"
                           yFract="0.15038852"
                           z3="7.63682"
                           zFract="0.88902054"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.26126"
                           xFract="0.96171309"
                           y3="1.31396"
                           yFract="0.15296124"
                           z3="4.32127"
                           zFract="0.50304941"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.62285"
                           xFract="0.77098186"
                           y3="6.79687"
                           yFract="0.79123994"
                           z3="2.21764"
                           zFract="0.25816079"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.27109"
                           xFract="0.49720783"
                           y3="3.87158"
                           yFract="0.45069992"
                           z3="8.27511"
                           zFract="0.96332541"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.20275"
                           xFract="0.48925221"
                           y3="8.4555"
                           yFract="0.98432504"
                           z3="4.7482"
                           zFract="0.55274935"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.16453"
                           xFract="0.95045252"
                           y3="4.19822"
                           yFract="0.48872486"
                           z3="4.58212"
                           zFract="0.53341558"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.92929"
                           xFract="0.45741807"
                           y3="0.02444"
                           yFract="0.00284512"
                           z3="0.48643"
                           zFract="0.05662648"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.63087"
                           xFract="0.77191548"
                           y3="2.09889"
                           yFract="0.24433682"
                           z3="2.03997"
                           zFract="0.2374778"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05952"
                           xFract="0.70540326"
                           y3="6.47962"
                           yFract="0.75430811"
                           z3="6.86702"
                           zFract="0.79940627"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.59129"
                           xFract="0.30165829"
                           y3="5.85122"
                           yFract="0.68115456"
                           z3="6.53617"
                           zFract="0.76089123"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.72133"
                           xFract="0.89885855"
                           y3="4.31159"
                           yFract="0.50192254"
                           z3="7.97017"
                           zFract="0.92782661"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.66067"
                           xFract="0.19332258"
                           y3="5.93443"
                           yFract="0.69084123"
                           z3="2.2125"
                           zFract="0.25756243"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.15754"
                           xFract="0.13475201"
                           y3="8.42002"
                           yFract="0.98019473"
                           z3="3.90204"
                           zFract="0.45424584"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09953"
                           xFract="0.24441132"
                           y3="2.2336"
                           yFract="0.26001873"
                           z3="6.81398"
                           zFract="0.79323176"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.02622"
                           xFract="0.00305233"
                           y3="8.37609"
                           yFract="0.97508073"
                           z3="8.48992"
                           zFract="0.98833195"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84935"
                           xFract="0.21528727"
                           y3="2.99639"
                           yFract="0.34881695"
                           z3="1.51896"
                           zFract="0.17682578"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.51682"
                           xFract="0.75863865"
                           y3="1.68176"
                           yFract="0.19577772"
                           z3="5.52084"
                           zFract="0.64269423"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.67863"
                           xFract="0.54465054"
                           y3="4.59338"
                           yFract="0.53472638"
                           z3="4.47953"
                           zFract="0.52147283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a24" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s1s15s23;;;s26;s1s7s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74472"
                           xFract="0.20310704"
                           y3="2.31355"
                           yFract="0.26932591"
                           z3="3.32241"
                           zFract="0.38676972"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.60669"
                           xFract="0.65268823"
                           y3="5.45772"
                           yFract="0.63534628"
                           z3="3.00909"
                           zFract="0.35029539"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49479"
                           xFract="0.87248648"
                           y3="5.73858"
                           yFract="0.66804186"
                           z3="0.7627"
                           zFract="0.08878774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.44326"
                           xFract="0.86648775"
                           y3="3.36845"
                           yFract="0.39212935"
                           z3="3.0182"
                           zFract="0.3513559"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.1491"
                           xFract="0.71583148"
                           y3="3.13942"
                           yFract="0.36546741"
                           z3="0.10031"
                           zFract="0.01167733"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14805"
                           xFract="0.94853405"
                           y3="0.81019"
                           yFract="0.09431616"
                           z3="1.59026"
                           zFract="0.18512598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.9825"
                           xFract="0.69643718"
                           y3="0.62273"
                           yFract="0.07249349"
                           z3="3.89502"
                           zFract="0.45342862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5033"
                           xFract="0.64065235"
                           y3="7.91141"
                           yFract="0.92098622"
                           z3="1.19019"
                           zFract="0.13855287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91141"
                           xFract="0.92098622"
                           y3="8.0424"
                           yFract="0.93623508"
                           z3="3.38923"
                           zFract="0.39454839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1075"
                           xFract="0.36175153"
                           y3="6.84336"
                           yFract="0.79665195"
                           z3="8.20048"
                           zFract="0.95463755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.37843"
                           xFract="0.16046634"
                           y3="6.92454"
                           yFract="0.80610231"
                           z3="5.21574"
                           zFract="0.60717681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8198"
                           xFract="0.32825968"
                           y3="4.72528"
                           yFract="0.55008118"
                           z3="4.24239"
                           zFract="0.4938668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.60118"
                           xFract="0.06998481"
                           y3="5.2174"
                           yFract="0.60737005"
                           z3="7.2210"
                           zFract="0.84061393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.84853"
                           xFract="0.79725381"
                           y3="3.3220"
                           yFract="0.38672199"
                           z3="6.41177"
                           zFract="0.74640953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4859"
                           xFract="0.52221438"
                           y3="3.35429"
                           yFract="0.39048095"
                           z3="5.7896"
                           zFract="0.67398122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91172"
                           xFract="0.33896031"
                           y3="7.10346"
                           yFract="0.82693082"
                           z3="3.15832"
                           zFract="0.36766761"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.79901"
                           xFract="0.09301467"
                           y3="7.09021"
                           yFract="0.82538835"
                           z3="0.8764"
                           zFract="0.10202383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41337"
                           xFract="0.39735859"
                           y3="4.14082"
                           yFract="0.48204279"
                           z3="1.70852"
                           zFract="0.19889291"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.47757"
                           xFract="0.05559507"
                           y3="5.01389"
                           yFract="0.58367896"
                           z3="3.32345"
                           zFract="0.38689079"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17143"
                           xFract="0.60201857"
                           y3="5.67494"
                           yFract="0.66063338"
                           z3="8.38668"
                           zFract="0.97631354"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.1660"
                           xFract="0.83421125"
                           y3="5.7641"
                           yFract="0.67101271"
                           z3="5.45156"
                           zFract="0.63462918"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75047"
                           xFract="0.32018881"
                           y3="4.0502"
                           yFract="0.4714935"
                           z3="7.14062"
                           zFract="0.8312567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.29169"
                           xFract="0.15036873"
                           y3="3.22614"
                           yFract="0.3755627"
                           z3="5.36425"
                           zFract="0.62446521"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99671"
                           xFract="0.3488542"
                           y3="1.2215"
                           yFract="0.14219775"
                           z3="5.44786"
                           zFract="0.63419845"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28842"
                           xFract="0.14998806"
                           y3="1.17414"
                           yFract="0.13668445"
                           z3="8.10109"
                           zFract="0.94306732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50274"
                           xFract="0.64058716"
                           y3="8.07332"
                           yFract="0.93983455"
                           z3="6.14703"
                           zFract="0.71559051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51121"
                           xFract="0.87439797"
                           y3="7.48475"
                           yFract="0.8713177"
                           z3="7.52674"
                           zFract="0.87620586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.29541"
                           xFract="0.50003898"
                           y3="2.61493"
                           yFract="0.30441027"
                           z3="3.4329"
                           zFract="0.39963212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.16926"
                           xFract="0.01970396"
                           y3="3.20562"
                           yFract="0.37317391"
                           z3="0.64574"
                           zFract="0.07517214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.15659"
                           xFract="0.36746621"
                           y3="1.45668"
                           yFract="0.16957561"
                           z3="1.57957"
                           zFract="0.18388153"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.18003"
                           xFract="0.60301972"
                           y3="1.29078"
                           yFract="0.1502628"
                           z3="7.63635"
                           zFract="0.88896582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.26666"
                           xFract="0.96234172"
                           y3="1.31534"
                           yFract="0.15312188"
                           z3="4.31736"
                           zFract="0.50259423"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.6065"
                           xFract="0.76907851"
                           y3="6.80106"
                           yFract="0.79172771"
                           z3="2.21477"
                           zFract="0.25782669"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.28101"
                           xFract="0.49836264"
                           y3="3.86608"
                           yFract="0.45005965"
                           z3="8.2776"
                           zFract="0.96361527"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.20756"
                           xFract="0.48981215"
                           y3="8.45564"
                           yFract="0.98434134"
                           z3="4.74026"
                           zFract="0.55182504"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15944"
                           xFract="0.94985998"
                           y3="4.1998"
                           yFract="0.48890879"
                           z3="4.57908"
                           zFract="0.53306169"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.93192"
                           xFract="0.45772424"
                           y3="0.03552"
                           yFract="0.00413497"
                           z3="0.4890"
                           zFract="0.05692566"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.62295"
                           xFract="0.7709935"
                           y3="2.10025"
                           yFract="0.24449514"
                           z3="2.03119"
                           zFract="0.2364557"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06602"
                           xFract="0.70615994"
                           y3="6.4724"
                           yFract="0.75346761"
                           z3="6.87654"
                           zFract="0.80051452"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.59178"
                           xFract="0.30171533"
                           y3="5.83893"
                           yFract="0.67972385"
                           z3="6.55162"
                           zFract="0.7626898"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.71551"
                           xFract="0.89818103"
                           y3="4.31475"
                           yFract="0.5022904"
                           z3="7.9717"
                           zFract="0.92800472"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.66442"
                           xFract="0.19375913"
                           y3="5.93495"
                           yFract="0.69090177"
                           z3="2.20857"
                           zFract="0.25710493"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.1633"
                           xFract="0.13542254"
                           y3="8.40549"
                           yFract="0.97850325"
                           z3="3.8998"
                           zFract="0.45398507"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.09989"
                           xFract="0.24445323"
                           y3="2.2491"
                           yFract="0.26182313"
                           z3="6.81939"
                           zFract="0.79386155"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.02968"
                           xFract="0.00345512"
                           y3="8.38064"
                           yFract="0.97561041"
                           z3="8.49089"
                           zFract="0.98844487"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8488"
                           xFract="0.21522324"
                           y3="2.98702"
                           yFract="0.34772616"
                           z3="1.51993"
                           zFract="0.1769387"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.52875"
                           xFract="0.76002745"
                           y3="1.68276"
                           yFract="0.19589413"
                           z3="5.51813"
                           zFract="0.64237875"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68328"
                           xFract="0.54519186"
                           y3="4.59502"
                           yFract="0.5349173"
                           z3="4.48578"
                           zFract="0.52220041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s15s23;;;s26;s1s7s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.74132"
                           xFract="0.20271124"
                           y3="2.31879"
                           yFract="0.26993591"
                           z3="3.32408"
                           zFract="0.38696413"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.61053"
                           xFract="0.65313526"
                           y3="5.45049"
                           yFract="0.63450462"
                           z3="3.01559"
                           zFract="0.35105207"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4946"
                           xFract="0.87246436"
                           y3="5.73579"
                           yFract="0.66771707"
                           z3="0.76269"
                           zFract="0.08878657"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.43639"
                           xFract="0.865688"
                           y3="3.3617"
                           yFract="0.39134356"
                           z3="3.01946"
                           zFract="0.35150258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.15448"
                           xFract="0.71645778"
                           y3="3.14652"
                           yFract="0.36629394"
                           z3="0.10172"
                           zFract="0.01184147"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14975"
                           xFract="0.94873195"
                           y3="0.80866"
                           yFract="0.09413805"
                           z3="1.59084"
                           zFract="0.1851935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.97219"
                           xFract="0.69523696"
                           y3="0.62531"
                           yFract="0.07279384"
                           z3="3.89861"
                           zFract="0.45384654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.50575"
                           xFract="0.64093757"
                           y3="7.92221"
                           yFract="0.92224347"
                           z3="1.18848"
                           zFract="0.13835381"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91285"
                           xFract="0.92115385"
                           y3="8.03681"
                           yFract="0.93558433"
                           z3="3.37774"
                           zFract="0.39321082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10696"
                           xFract="0.36168867"
                           y3="6.84526"
                           yFract="0.79687314"
                           z3="8.2061"
                           zFract="0.95529179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.3880"
                           xFract="0.16158041"
                           y3="6.92921"
                           yFract="0.80664596"
                           z3="5.2208"
                           zFract="0.60776585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.82165"
                           xFract="0.32847505"
                           y3="4.71466"
                           yFract="0.54884488"
                           z3="4.2353"
                           zFract="0.49304143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59629"
                           xFract="0.06941555"
                           y3="5.21701"
                           yFract="0.60732465"
                           z3="7.2244"
                           zFract="0.84100973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.83722"
                           xFract="0.79593718"
                           y3="3.31792"
                           yFract="0.38624703"
                           z3="6.41459"
                           zFract="0.74673781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.48305"
                           xFract="0.5218826"
                           y3="3.35289"
                           yFract="0.39031797"
                           z3="5.79521"
                           zFract="0.6746343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91056"
                           xFract="0.33882527"
                           y3="7.10357"
                           yFract="0.82694362"
                           z3="3.1573"
                           zFract="0.36754887"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.80285"
                           xFract="0.09346169"
                           y3="7.08439"
                           yFract="0.82471083"
                           z3="0.87908"
                           zFract="0.10233581"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4162"
                           xFract="0.39768804"
                           y3="4.13587"
                           yFract="0.48146655"
                           z3="1.70502"
                           zFract="0.19848547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.48562"
                           xFract="0.05653219"
                           y3="5.02063"
                           yFract="0.58446358"
                           z3="3.3215"
                           zFract="0.38666378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16575"
                           xFract="0.60135735"
                           y3="5.67885"
                           yFract="0.66108855"
                           z3="8.38772"
                           zFract="0.97643461"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.15807"
                           xFract="0.8332881"
                           y3="5.7676"
                           yFract="0.67142015"
                           z3="5.4455"
                           zFract="0.63392372"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75371"
                           xFract="0.32056599"
                           y3="4.05503"
                           yFract="0.47205577"
                           z3="7.1426"
                           zFract="0.8314872"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.28663"
                           xFract="0.14977968"
                           y3="3.23177"
                           yFract="0.3762181"
                           z3="5.36241"
                           zFract="0.62425101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0012"
                           xFract="0.34937689"
                           y3="1.21873"
                           yFract="0.14187528"
                           z3="5.45433"
                           zFract="0.63495164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29065"
                           xFract="0.15024766"
                           y3="1.17923"
                           yFract="0.13727699"
                           z3="8.09295"
                           zFract="0.94211972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49509"
                           xFract="0.63969661"
                           y3="8.0764"
                           yFract="0.9401931"
                           z3="6.13785"
                           zFract="0.71452184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51129"
                           xFract="0.87440729"
                           y3="7.48024"
                           yFract="0.87079268"
                           z3="7.53116"
                           zFract="0.8767204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.30518"
                           xFract="0.50117633"
                           y3="2.6050"
                           yFract="0.3032543"
                           z3="3.43469"
                           zFract="0.3998405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.16403"
                           xFract="0.01909513"
                           y3="3.20724"
                           yFract="0.3733625"
                           z3="0.6407"
                           zFract="0.07458542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.16475"
                           xFract="0.36841614"
                           y3="1.45821"
                           yFract="0.16975372"
                           z3="1.58131"
                           zFract="0.18408409"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.17375"
                           xFract="0.60228865"
                           y3="1.28966"
                           yFract="0.15013241"
                           z3="7.6359"
                           zFract="0.88891344"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.27211"
                           xFract="0.96297617"
                           y3="1.31702"
                           yFract="0.15331746"
                           z3="4.3138"
                           zFract="0.50217981"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59113"
                           xFract="0.76728925"
                           y3="6.80537"
                           yFract="0.79222945"
                           z3="2.21195"
                           zFract="0.25749841"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.29137"
                           xFract="0.49956868"
                           y3="3.86087"
                           yFract="0.44945314"
                           z3="8.28073"
                           zFract="0.96397964"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.21213"
                           xFract="0.49034416"
                           y3="8.45605"
                           yFract="0.98438907"
                           z3="4.73209"
                           zFract="0.55087395"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.15381"
                           xFract="0.94920458"
                           y3="4.20115"
                           yFract="0.48906595"
                           z3="4.57702"
                           zFract="0.53282188"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.93461"
                           xFract="0.45803739"
                           y3="0.04654"
                           yFract="0.00541783"
                           z3="0.49121"
                           zFract="0.05718293"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.61484"
                           xFract="0.77004939"
                           y3="2.10126"
                           yFract="0.24461272"
                           z3="2.02199"
                           zFract="0.23538471"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07277"
                           xFract="0.70694572"
                           y3="6.46532"
                           yFract="0.75264341"
                           z3="6.88562"
                           zFract="0.80157154"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.59137"
                           xFract="0.3016676"
                           y3="5.82753"
                           yFract="0.67839675"
                           z3="6.56721"
                           zFract="0.76450467"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.70984"
                           xFract="0.89752097"
                           y3="4.31761"
                           yFract="0.50262334"
                           z3="7.97336"
                           zFract="0.92819797"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.66818"
                           xFract="0.19419684"
                           y3="5.93572"
                           yFract="0.6909914"
                           z3="2.20411"
                           zFract="0.25658573"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.16866"
                           xFract="0.13604651"
                           y3="8.39117"
                           yFract="0.97683623"
                           z3="3.8980"
                           zFract="0.45377553"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10035"
                           xFract="0.24450678"
                           y3="2.26415"
                           yFract="0.26357513"
                           z3="6.82465"
                           zFract="0.79447388"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.03401"
                           xFract="0.00395919"
                           y3="8.38665"
                           yFract="0.97631005"
                           z3="8.49246"
                           zFract="0.98862764"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84833"
                           xFract="0.21516853"
                           y3="2.97734"
                           yFract="0.34659929"
                           z3="1.52087"
                           zFract="0.17704813"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.54068"
                           xFract="0.76141625"
                           y3="1.68371"
                           yFract="0.19600472"
                           z3="5.51541"
                           zFract="0.64206211"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68842"
                           xFract="0.54579022"
                           y3="4.59706"
                           yFract="0.53515478"
                           z3="4.49096"
                           zFract="0.52280343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s15s23;;;s26;s1s7s15s18;;s1s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.7380"
                           xFract="0.20232475"
                           y3="2.3239"
                           yFract="0.27053077"
                           z3="3.32568"
                           zFract="0.38715039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.61418"
                           xFract="0.65356016"
                           y3="5.44334"
                           yFract="0.63367227"
                           z3="3.02208"
                           zFract="0.35180758"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49427"
                           xFract="0.87242595"
                           y3="5.73294"
                           yFract="0.6673853"
                           z3="0.76278"
                           zFract="0.08879705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42956"
                           xFract="0.8648929"
                           y3="3.35501"
                           yFract="0.39056476"
                           z3="3.02075"
                           zFract="0.35165275"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.15968"
                           xFract="0.71706313"
                           y3="3.1535"
                           yFract="0.3671065"
                           z3="0.10332"
                           zFract="0.01202773"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15131"
                           xFract="0.94891355"
                           y3="0.80734"
                           yFract="0.09398439"
                           z3="1.59126"
                           zFract="0.18524239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.96182"
                           xFract="0.69402977"
                           y3="0.62792"
                           yFract="0.07309767"
                           z3="3.90209"
                           zFract="0.45425166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.50804"
                           xFract="0.64120415"
                           y3="7.93279"
                           yFract="0.92347511"
                           z3="1.18684"
                           zFract="0.13816289"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91427"
                           xFract="0.92131916"
                           y3="8.03067"
                           yFract="0.93486956"
                           z3="3.36633"
                           zFract="0.39188255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10641"
                           xFract="0.36162464"
                           y3="6.84728"
                           yFract="0.79710829"
                           z3="8.21156"
                           zFract="0.9559274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.39747"
                           xFract="0.16268284"
                           y3="6.9338"
                           yFract="0.80718029"
                           z3="5.22581"
                           zFract="0.60834908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.82345"
                           xFract="0.32868459"
                           y3="4.70428"
                           yFract="0.54763652"
                           z3="4.22827"
                           zFract="0.49222305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.59163"
                           xFract="0.06887307"
                           y3="5.21675"
                           yFract="0.60729438"
                           z3="7.2277"
                           zFract="0.8413939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.82623"
                           xFract="0.79465781"
                           y3="3.31381"
                           yFract="0.38576857"
                           z3="6.41736"
                           zFract="0.74706027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.48036"
                           xFract="0.52156946"
                           y3="3.35132"
                           yFract="0.3901352"
                           z3="5.80083"
                           zFract="0.67528854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90942"
                           xFract="0.33869256"
                           y3="7.10374"
                           yFract="0.82696341"
                           z3="3.15636"
                           zFract="0.36743944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.8069"
                           xFract="0.09393316"
                           y3="7.07855"
                           yFract="0.82403099"
                           z3="0.88196"
                           zFract="0.10267108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41901"
                           xFract="0.39801516"
                           y3="4.13108"
                           yFract="0.48090893"
                           z3="1.70149"
                           zFract="0.19807453"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.49381"
                           xFract="0.05748561"
                           y3="5.02752"
                           yFract="0.58526566"
                           z3="3.31946"
                           zFract="0.3864263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16015"
                           xFract="0.60070544"
                           y3="5.68254"
                           yFract="0.66151811"
                           z3="8.38876"
                           zFract="0.97655568"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.15032"
                           xFract="0.8323859"
                           y3="5.77098"
                           yFract="0.67181363"
                           z3="5.43955"
                           zFract="0.63323106"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75676"
                           xFract="0.32092104"
                           y3="4.05975"
                           yFract="0.47260524"
                           z3="7.1446"
                           zFract="0.83172003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.28145"
                           xFract="0.14917667"
                           y3="3.23732"
                           yFract="0.37686419"
                           z3="5.36071"
                           zFract="0.62405311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.00573"
                           xFract="0.34990424"
                           y3="1.21593"
                           yFract="0.14154933"
                           z3="5.46068"
                           zFract="0.63569086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29278"
                           xFract="0.15049562"
                           y3="1.18417"
                           yFract="0.13785207"
                           z3="8.08489"
                           zFract="0.94118144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48746"
                           xFract="0.63880838"
                           y3="8.0794"
                           yFract="0.94054234"
                           z3="6.12868"
                           zFract="0.71345434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51114"
                           xFract="0.87438983"
                           y3="7.47566"
                           yFract="0.87025951"
                           z3="7.53533"
                           zFract="0.87720584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.31481"
                           xFract="0.50229738"
                           y3="2.59527"
                           yFract="0.30212161"
                           z3="3.43647"
                           zFract="0.40004772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.15896"
                           xFract="0.01850491"
                           y3="3.20887"
                           yFract="0.37355225"
                           z3="0.63574"
                           zFract="0.07400802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.17277"
                           xFract="0.36934977"
                           y3="1.45964"
                           yFract="0.16992019"
                           z3="1.58284"
                           zFract="0.1842622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.16749"
                           xFract="0.60155991"
                           y3="1.28853"
                           yFract="0.15000087"
                           z3="7.63549"
                           zFract="0.88886571"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.27757"
                           xFract="0.96361178"
                           y3="1.31894"
                           yFract="0.15354097"
                           z3="4.31059"
                           zFract="0.50180612"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.57679"
                           xFract="0.7656199"
                           y3="6.80976"
                           yFract="0.7927405"
                           z3="2.20919"
                           zFract="0.25717711"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.30211"
                           xFract="0.50081895"
                           y3="3.85597"
                           yFract="0.44888272"
                           z3="8.28445"
                           zFract="0.9644127"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.21643"
                           xFract="0.49084473"
                           y3="8.45672"
                           yFract="0.98446706"
                           z3="4.72372"
                           zFract="0.54989958"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14772"
                           xFract="0.94849563"
                           y3="4.20232"
                           yFract="0.48920215"
                           z3="4.57582"
                           zFract="0.53268218"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.93734"
                           xFract="0.45835519"
                           y3="0.05745"
                           yFract="0.00668789"
                           z3="0.49305"
                           zFract="0.05739713"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.60659"
                           xFract="0.76908899"
                           y3="2.10192"
                           yFract="0.24468955"
                           z3="2.01241"
                           zFract="0.23426948"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07969"
                           xFract="0.7077513"
                           y3="6.45851"
                           yFract="0.75185064"
                           z3="6.89417"
                           zFract="0.80256687"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.59006"
                           xFract="0.3015151"
                           y3="5.81714"
                           yFract="0.67718722"
                           z3="6.58286"
                           zFract="0.76632652"/>
                     <atom elementType="O"
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                           x3="7.70435"
                           xFract="0.89688187"
                           y3="4.32016"
                           yFract="0.50292019"
                           z3="7.97511"
                           zFract="0.92840169"/>
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                           x3="1.67198"
                           xFract="0.1946392"
                           y3="5.93671"
                           yFract="0.69110665"
                           z3="2.19913"
                           zFract="0.256006"/>
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                           xFract="0.13662159"
                           y3="8.3771"
                           yFract="0.97519831"
                           z3="3.89665"
                           zFract="0.45361837"/>
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                           y3="2.27867"
                           yFract="0.26526544"
                           z3="6.82968"
                           zFract="0.79505943"/>
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                           x3="0.03918"
                           xFract="0.00456104"
                           y3="8.39399"
                           yFract="0.97716451"
                           z3="8.49458"
                           zFract="0.98887444"/>
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                           x3="1.84793"
                           xFract="0.21512196"
                           y3="2.9674"
                           yFract="0.34544215"
                           z3="1.52177"
                           zFract="0.1771529"/>
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                           id="a47"
                           x3="6.5526"
                           xFract="0.76280389"
                           y3="1.68459"
                           yFract="0.19610716"
                           z3="5.51266"
                           zFract="0.64174198"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69401"
                           xFract="0.54644096"
                           y3="4.59946"
                           yFract="0.53543417"
                           z3="4.49511"
                           zFract="0.52328654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O3O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s15s23;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73477"
                           xFract="0.20194874"
                           y3="2.32889"
                           yFract="0.27111167"
                           z3="3.32719"
                           zFract="0.38732617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.61765"
                           xFract="0.65396411"
                           y3="5.4363"
                           yFract="0.63285272"
                           z3="3.02854"
                           zFract="0.35255961"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4938"
                           xFract="0.87237124"
                           y3="5.73004"
                           yFract="0.6670477"
                           z3="0.76298"
                           zFract="0.08882033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4228"
                           xFract="0.86410595"
                           y3="3.34839"
                           yFract="0.38979411"
                           z3="3.02206"
                           zFract="0.35180525"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.16468"
                           xFract="0.71764519"
                           y3="3.16034"
                           yFract="0.36790276"
                           z3="0.10511"
                           zFract="0.01223611"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15274"
                           xFract="0.94908002"
                           y3="0.80624"
                           yFract="0.09385633"
                           z3="1.59153"
                           zFract="0.18527383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.95142"
                           xFract="0.69281908"
                           y3="0.63056"
                           yFract="0.073405"
                           z3="3.90546"
                           zFract="0.45464397"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.51016"
                           xFract="0.64145094"
                           y3="7.94314"
                           yFract="0.92467998"
                           z3="1.18526"
                           zFract="0.13797896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91566"
                           xFract="0.92148097"
                           y3="8.02403"
                           yFract="0.93409658"
                           z3="3.35504"
                           zFract="0.39056825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10583"
                           xFract="0.36155712"
                           y3="6.84944"
                           yFract="0.79735974"
                           z3="8.21687"
                           zFract="0.95654555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.40683"
                           xFract="0.16377246"
                           y3="6.93831"
                           yFract="0.80770531"
                           z3="5.23078"
                           zFract="0.60892765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.82523"
                           xFract="0.3288918"
                           y3="4.69413"
                           yFract="0.54645493"
                           z3="4.22132"
                           zFract="0.49141399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.5872"
                           xFract="0.06835736"
                           y3="5.21661"
                           yFract="0.60727808"
                           z3="7.23088"
                           zFract="0.84176409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.81557"
                           xFract="0.79341685"
                           y3="3.30971"
                           yFract="0.38529128"
                           z3="6.42007"
                           zFract="0.74737575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.47784"
                           xFract="0.5212761"
                           y3="3.34959"
                           yFract="0.38993381"
                           z3="5.80644"
                           zFract="0.67594161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90832"
                           xFract="0.33856451"
                           y3="7.10399"
                           yFract="0.82699252"
                           z3="3.1555"
                           zFract="0.36733932"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.81112"
                           xFract="0.09442443"
                           y3="7.07273"
                           yFract="0.82335347"
                           z3="0.88499"
                           zFract="0.10302381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4218"
                           xFract="0.39833995"
                           y3="4.12646"
                           yFract="0.48037111"
                           z3="1.69792"
                           zFract="0.19765894"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.50211"
                           xFract="0.05845183"
                           y3="5.03451"
                           yFract="0.58607939"
                           z3="3.31735"
                           zFract="0.38618067"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.15462"
                           xFract="0.60006168"
                           y3="5.68602"
                           yFract="0.66192323"
                           z3="8.38981"
                           zFract="0.97667791"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.14275"
                           xFract="0.83150466"
                           y3="5.77423"
                           yFract="0.67219197"
                           z3="5.43369"
                           zFract="0.63254889"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75961"
                           xFract="0.32125282"
                           y3="4.06435"
                           yFract="0.47314073"
                           z3="7.14661"
                           zFract="0.83195401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.27617"
                           xFract="0.14856201"
                           y3="3.2428"
                           yFract="0.37750213"
                           z3="5.35916"
                           zFract="0.62387267"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01027"
                           xFract="0.35043275"
                           y3="1.21311"
                           yFract="0.14122105"
                           z3="5.46689"
                           zFract="0.63641378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29482"
                           xFract="0.1507331"
                           y3="1.18894"
                           yFract="0.13840736"
                           z3="8.07692"
                           zFract="0.94025363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47987"
                           xFract="0.63792481"
                           y3="8.08227"
                           yFract="0.94087644"
                           z3="6.11955"
                           zFract="0.7123915"/>
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                           id="a27"
                           x3="7.51079"
                           xFract="0.87434908"
                           y3="7.47104"
                           yFract="0.86972169"
                           z3="7.53928"
                           zFract="0.87766567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.32431"
                           xFract="0.5034033"
                           y3="2.58575"
                           yFract="0.30101336"
                           z3="3.43824"
                           zFract="0.40025377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.15406"
                           xFract="0.01793449"
                           y3="3.21052"
                           yFract="0.37374433"
                           z3="0.63085"
                           zFract="0.07343876"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18064"
                           xFract="0.37026593"
                           y3="1.46098"
                           yFract="0.17007619"
                           z3="1.58417"
                           zFract="0.18441703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.16126"
                           xFract="0.60083466"
                           y3="1.28738"
                           yFract="0.14986699"
                           z3="7.63512"
                           zFract="0.88882264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.28305"
                           xFract="0.96424972"
                           y3="1.32108"
                           yFract="0.15379009"
                           z3="4.30771"
                           zFract="0.50147085"/>
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                           id="a33"
                           x3="6.56352"
                           xFract="0.76407511"
                           y3="6.81416"
                           yFract="0.79325271"
                           z3="2.20654"
                           zFract="0.25686861"/>
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                           id="a34"
                           x3="4.31314"
                           xFract="0.50210297"
                           y3="3.85137"
                           yFract="0.44834722"
                           z3="8.28874"
                           zFract="0.96491211"/>
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                           id="a35"
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                           xFract="0.49130689"
                           y3="8.45765"
                           yFract="0.98457533"
                           z3="4.71514"
                           zFract="0.54890076"/>
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                           id="a36"
                           x3="8.14124"
                           xFract="0.94774128"
                           y3="4.20338"
                           yFract="0.48932555"
                           z3="4.57537"
                           zFract="0.5326298"/>
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                           id="a37"
                           x3="3.94012"
                           xFract="0.45867882"
                           y3="0.06824"
                           yFract="0.00794398"
                           z3="0.49448"
                           zFract="0.0575636"/>
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                           id="a38"
                           x3="6.59822"
                           xFract="0.76811462"
                           y3="2.10226"
                           yFract="0.24472913"
                           z3="2.00248"
                           zFract="0.2331135"/>
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                           id="a39"
                           x3="6.0867"
                           xFract="0.70856735"
                           y3="6.45209"
                           yFract="0.75110327"
                           z3="6.90211"
                           zFract="0.80349118"/>
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                           x3="2.58787"
                           xFract="0.30126015"
                           y3="5.8079"
                           yFract="0.67611157"
                           z3="6.59852"
                           zFract="0.76814954"/>
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                           x3="7.69905"
                           xFract="0.89626488"
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                           yFract="0.50317746"
                           z3="7.97692"
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                           xFract="0.19508855"
                           y3="5.93788"
                           yFract="0.69124286"
                           z3="2.19366"
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                           x3="1.17811"
                           xFract="0.13714661"
                           y3="8.36332"
                           yFract="0.97359414"
                           z3="3.89574"
                           zFract="0.45351244"/>
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                           x3="2.10166"
                           xFract="0.24465928"
                           y3="2.29261"
                           yFract="0.26688823"
                           z3="6.83444"
                           zFract="0.79561356"/>
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                           y3="8.40251"
                           yFract="0.97815635"
                           z3="8.49721"
                           zFract="0.9891806"/>
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                           xFract="0.21508122"
                           y3="2.95726"
                           yFract="0.34426173"
                           z3="1.52259"
                           zFract="0.17724835"/>
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                           x3="6.56448"
                           xFract="0.76418686"
                           y3="1.68539"
                           yFract="0.19620029"
                           z3="5.50987"
                           zFract="0.64141718"/>
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                           x3="4.69998"
                           xFract="0.54713595"
                           y3="4.60217"
                           yFract="0.53574965"
                           z3="4.4983"
                           zFract="0.52365789"/>
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                     <bond atomRefs2="a14 a21" order="S"/>
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                     <bond atomRefs2="a15 a24" order="S"/>
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                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s15s23;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.73162"
                           xFract="0.20158204"
                           y3="2.33374"
                           yFract="0.27167627"
                           z3="3.32861"
                           zFract="0.38749148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.62093"
                           xFract="0.65434595"
                           y3="5.42937"
                           yFract="0.63204599"
                           z3="3.03498"
                           zFract="0.3533093"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49318"
                           xFract="0.87229906"
                           y3="5.72711"
                           yFract="0.66670661"
                           z3="0.7633"
                           zFract="0.08885758"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41612"
                           xFract="0.86332832"
                           y3="3.34185"
                           yFract="0.38903278"
                           z3="3.0234"
                           zFract="0.35196125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.16948"
                           xFract="0.71820397"
                           y3="3.16704"
                           yFract="0.36868272"
                           z3="0.10708"
                           zFract="0.01246544"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15404"
                           xFract="0.94923136"
                           y3="0.80535"
                           yFract="0.09375273"
                           z3="1.59164"
                           zFract="0.18528663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.94102"
                           xFract="0.69160839"
                           y3="0.63322"
                           yFract="0.07371466"
                           z3="3.90871"
                           zFract="0.45502231"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.51211"
                           xFract="0.64167795"
                           y3="7.95327"
                           yFract="0.92585924"
                           z3="1.18374"
                           zFract="0.13780201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91702"
                           xFract="0.92163929"
                           y3="8.01692"
                           yFract="0.93326889"
                           z3="3.34388"
                           zFract="0.38926909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10522"
                           xFract="0.36148611"
                           y3="6.85173"
                           yFract="0.79762633"
                           z3="8.22202"
                           zFract="0.95714507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.41607"
                           xFract="0.16484811"
                           y3="6.94271"
                           yFract="0.80821753"
                           z3="5.23571"
                           zFract="0.60950156"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8270"
                           xFract="0.32909785"
                           y3="4.68423"
                           yFract="0.54530245"
                           z3="4.21443"
                           zFract="0.49061191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.58301"
                           xFract="0.06786959"
                           y3="5.21659"
                           yFract="0.60727576"
                           z3="7.23394"
                           zFract="0.84212031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.80525"
                           xFract="0.79221548"
                           y3="3.30561"
                           yFract="0.38481399"
                           z3="6.42272"
                           zFract="0.74768424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.47548"
                           xFract="0.52100136"
                           y3="3.34772"
                           yFract="0.38971612"
                           z3="5.81201"
                           zFract="0.67659003"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90724"
                           xFract="0.33843878"
                           y3="7.10431"
                           yFract="0.82702977"
                           z3="3.15471"
                           zFract="0.36724736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.8155"
                           xFract="0.09493431"
                           y3="7.06695"
                           yFract="0.8226806"
                           z3="0.88816"
                           zFract="0.10339284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42455"
                           xFract="0.39866008"
                           y3="4.1220"
                           yFract="0.47985191"
                           z3="1.69433"
                           zFract="0.19724102"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.51048"
                           xFract="0.0594262"
                           y3="5.04157"
                           yFract="0.58690126"
                           z3="3.3152"
                           zFract="0.38593038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.14918"
                           xFract="0.5994284"
                           y3="5.68929"
                           yFract="0.6623039"
                           z3="8.39087"
                           zFract="0.97680131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.13537"
                           xFract="0.83064554"
                           y3="5.77734"
                           yFract="0.67255401"
                           z3="5.42795"
                           zFract="0.63188068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76227"
                           xFract="0.32156248"
                           y3="4.06881"
                           yFract="0.47365993"
                           z3="7.14866"
                           zFract="0.83219266"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.27078"
                           xFract="0.14793455"
                           y3="3.24821"
                           yFract="0.37813192"
                           z3="5.35776"
                           zFract="0.62370969"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01483"
                           xFract="0.35096359"
                           y3="1.21029"
                           yFract="0.14089276"
                           z3="5.47298"
                           zFract="0.63712273"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29676"
                           xFract="0.15095894"
                           y3="1.19355"
                           yFract="0.13894402"
                           z3="8.06905"
                           zFract="0.93933747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47235"
                           xFract="0.63704939"
                           y3="8.0850"
                           yFract="0.94119425"
                           z3="6.11048"
                           zFract="0.71133564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51028"
                           xFract="0.87428971"
                           y3="7.4664"
                           yFract="0.86918154"
                           z3="7.54302"
                           zFract="0.87810105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.33366"
                           xFract="0.50449176"
                           y3="2.57644"
                           yFract="0.29992956"
                           z3="3.43999"
                           zFract="0.40045749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.14935"
                           xFract="0.01738619"
                           y3="3.21218"
                           yFract="0.37393758"
                           z3="0.62606"
                           zFract="0.07288115"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.18834"
                           xFract="0.37116231"
                           y3="1.46223"
                           yFract="0.1702217"
                           z3="1.58532"
                           zFract="0.1845509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.15507"
                           xFract="0.60011407"
                           y3="1.28623"
                           yFract="0.14973312"
                           z3="7.63478"
                           zFract="0.88878306"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.28852"
                           xFract="0.9648865"
                           y3="1.32342"
                           yFract="0.1540625"
                           z3="4.30514"
                           zFract="0.50117168"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.55135"
                           xFract="0.76265837"
                           y3="6.81851"
                           yFract="0.79375911"
                           z3="2.20401"
                           zFract="0.25657409"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.3244"
                           xFract="0.50341378"
                           y3="3.8471"
                           yFract="0.44785014"
                           z3="8.29356"
                           zFract="0.96547322"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.22402"
                           xFract="0.4917283"
                           y3="8.45882"
                           yFract="0.98471153"
                           z3="4.70638"
                           zFract="0.54788099"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13447"
                           xFract="0.94695317"
                           y3="4.20437"
                           yFract="0.4894408"
                           z3="4.57554"
                           zFract="0.53264959"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.94295"
                           xFract="0.45900827"
                           y3="0.07887"
                           yFract="0.00918145"
                           z3="0.49549"
                           zFract="0.05768118"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.58977"
                           xFract="0.76713093"
                           y3="2.10229"
                           yFract="0.24473262"
                           z3="1.99225"
                           zFract="0.2319226"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09374"
                           xFract="0.70938689"
                           y3="6.44613"
                           yFract="0.75040946"
                           z3="6.9094"
                           zFract="0.80433983"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.58483"
                           xFract="0.30090626"
                           y3="5.79992"
                           yFract="0.6751826"
                           z3="6.61413"
                           zFract="0.76996674"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.69394"
                           xFract="0.89567001"
                           y3="4.32426"
                           yFract="0.50339748"
                           z3="7.97876"
                           zFract="0.92882659"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.67978"
                           xFract="0.19554722"
                           y3="5.93922"
                           yFract="0.69139885"
                           z3="2.18773"
                           zFract="0.2546789"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.18217"
                           xFract="0.13761925"
                           y3="8.34983"
                           yFract="0.97202374"
                           z3="3.89523"
                           zFract="0.45345307"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10253"
                           xFract="0.24476056"
                           y3="2.30592"
                           yFract="0.26843768"
                           z3="6.83889"
                           zFract="0.79613159"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.05178"
                           xFract="0.00602783"
                           y3="8.41203"
                           yFract="0.97926459"
                           z3="8.50031"
                           zFract="0.98954148"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84727"
                           xFract="0.21504513"
                           y3="2.94695"
                           yFract="0.34306152"
                           z3="1.52331"
                           zFract="0.17733217"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.57634"
                           xFract="0.76556752"
                           y3="1.68607"
                           yFract="0.19627945"
                           z3="5.50703"
                           zFract="0.64108657"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70628"
                           xFract="0.54786934"
                           y3="4.60516"
                           yFract="0.53609772"
                           z3="4.50059"
                           zFract="0.52392448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;s14;s13s15;s1s12s22;s15s23;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72857"
                           xFract="0.20122698"
                           y3="2.33845"
                           yFract="0.27222457"
                           z3="3.32995"
                           zFract="0.38764747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.62405"
                           xFract="0.65470915"
                           y3="5.42256"
                           yFract="0.63125322"
                           z3="3.04136"
                           zFract="0.35405201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49243"
                           xFract="0.87221175"
                           y3="5.72415"
                           yFract="0.66636203"
                           z3="0.76373"
                           zFract="0.08890764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.40951"
                           xFract="0.86255883"
                           y3="3.3354"
                           yFract="0.38828192"
                           z3="3.02475"
                           zFract="0.3521184"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.17409"
                           xFract="0.71874063"
                           y3="3.17358"
                           yFract="0.36944406"
                           z3="0.10924"
                           zFract="0.01271689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15521"
                           xFract="0.94936756"
                           y3="0.80469"
                           yFract="0.09367589"
                           z3="1.5916"
                           zFract="0.18528197"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.93065"
                           xFract="0.69040119"
                           y3="0.63589"
                           yFract="0.07402548"
                           z3="3.91185"
                           zFract="0.45538784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.51389"
                           xFract="0.64188516"
                           y3="7.96316"
                           yFract="0.92701056"
                           z3="1.18228"
                           zFract="0.13763205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91834"
                           xFract="0.92179295"
                           y3="8.00937"
                           yFract="0.93238998"
                           z3="3.33288"
                           zFract="0.38798856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1046"
                           xFract="0.36141393"
                           y3="6.85415"
                           yFract="0.79790804"
                           z3="8.22702"
                           zFract="0.95772713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.42519"
                           xFract="0.16590979"
                           y3="6.94702"
                           yFract="0.80871926"
                           z3="5.24061"
                           zFract="0.61007198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.82875"
                           xFract="0.32930157"
                           y3="4.67457"
                           yFract="0.54417791"
                           z3="4.20762"
                           zFract="0.48981914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.57905"
                           xFract="0.0674086"
                           y3="5.21669"
                           yFract="0.6072874"
                           z3="7.23689"
                           zFract="0.84246373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.79527"
                           xFract="0.79105368"
                           y3="3.30153"
                           yFract="0.38433903"
                           z3="6.42531"
                           zFract="0.74798575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.47328"
                           xFract="0.52074526"
                           y3="3.34571"
                           yFract="0.38948213"
                           z3="5.81753"
                           zFract="0.67723262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9062"
                           xFract="0.33831771"
                           y3="7.10469"
                           yFract="0.82707401"
                           z3="3.15399"
                           zFract="0.36716354"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.82002"
                           xFract="0.0954605"
                           y3="7.06122"
                           yFract="0.82201356"
                           z3="0.89144"
                           zFract="0.10377467"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42727"
                           xFract="0.39897672"
                           y3="4.1177"
                           yFract="0.47935134"
                           z3="1.69072"
                           zFract="0.19682077"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.51888"
                           xFract="0.06040407"
                           y3="5.04867"
                           yFract="0.58772779"
                           z3="3.31303"
                           zFract="0.38567777"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.14382"
                           xFract="0.59880443"
                           y3="5.69234"
                           yFract="0.66265895"
                           z3="8.39195"
                           zFract="0.97692703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.12817"
                           xFract="0.82980737"
                           y3="5.78031"
                           yFract="0.67289975"
                           z3="5.42231"
                           zFract="0.63122411"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76474"
                           xFract="0.32185002"
                           y3="4.0731"
                           yFract="0.47415934"
                           z3="7.15075"
                           zFract="0.83243596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.26529"
                           xFract="0.14729544"
                           y3="3.25354"
                           yFract="0.3787524"
                           z3="5.35651"
                           zFract="0.62356418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0194"
                           xFract="0.3514956"
                           y3="1.20748"
                           yFract="0.14056564"
                           z3="5.47895"
                           zFract="0.63781771"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2986"
                           xFract="0.15117314"
                           y3="1.1980"
                           yFract="0.13946205"
                           z3="8.06128"
                           zFract="0.93843294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4649"
                           xFract="0.63618212"
                           y3="8.08757"
                           yFract="0.94149343"
                           z3="6.1015"
                           zFract="0.71029025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50963"
                           xFract="0.87421404"
                           y3="7.46177"
                           yFract="0.86864255"
                           z3="7.54658"
                           zFract="0.87851548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.34286"
                           xFract="0.50556275"
                           y3="2.56735"
                           yFract="0.29887137"
                           z3="3.44173"
                           zFract="0.40066005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.14483"
                           xFract="0.01686001"
                           y3="3.21384"
                           yFract="0.37413082"
                           z3="0.62137"
                           zFract="0.07233517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.19588"
                           xFract="0.37204006"
                           y3="1.4634"
                           yFract="0.1703579"
                           z3="1.58628"
                           zFract="0.18466266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.1489"
                           xFract="0.5993958"
                           y3="1.28507"
                           yFract="0.14959808"
                           z3="7.63449"
                           zFract="0.8887493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.29396"
                           xFract="0.96551978"
                           y3="1.32592"
                           yFract="0.15435353"
                           z3="4.30288"
                           zFract="0.50090858"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.54029"
                           xFract="0.76137085"
                           y3="6.82277"
                           yFract="0.79425502"
                           z3="2.20164"
                           zFract="0.25629819"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.33582"
                           xFract="0.50474321"
                           y3="3.84315"
                           yFract="0.44739031"
                           z3="8.29888"
                           zFract="0.96609253"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.22723"
                           xFract="0.49210199"
                           y3="8.46023"
                           yFract="0.98487567"
                           z3="4.69745"
                           zFract="0.54684142"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12746"
                           xFract="0.94613712"
                           y3="4.20534"
                           yFract="0.48955372"
                           z3="4.57624"
                           zFract="0.53273108"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.94584"
                           xFract="0.4593447"
                           y3="0.08933"
                           yFract="0.01039912"
                           z3="0.49605"
                           zFract="0.05774637"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.58127"
                           xFract="0.76614143"
                           y3="2.10204"
                           yFract="0.24470352"
                           z3="1.98175"
                           zFract="0.23070027"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10074"
                           xFract="0.71020178"
                           y3="6.44071"
                           yFract="0.7497785"
                           z3="6.91597"
                           zFract="0.80510466"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.58094"
                           xFract="0.30045342"
                           y3="5.79332"
                           yFract="0.67441428"
                           z3="6.62963"
                           zFract="0.77177113"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.68904"
                           xFract="0.89509959"
                           y3="4.3258"
                           yFract="0.50357676"
                           z3="7.9806"
                           zFract="0.92904079"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.68381"
                           xFract="0.19601636"
                           y3="5.94069"
                           yFract="0.69156997"
                           z3="2.18136"
                           zFract="0.25393735"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.18577"
                           xFract="0.13803833"
                           y3="8.33666"
                           yFract="0.97049059"
                           z3="3.89511"
                           zFract="0.4534391"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10357"
                           xFract="0.24488163"
                           y3="2.31854"
                           yFract="0.2699068"
                           z3="6.84299"
                           zFract="0.79660888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.05906"
                           xFract="0.00687532"
                           y3="8.42237"
                           yFract="0.9804683"
                           z3="8.50384"
                           zFract="0.98995241"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84698"
                           xFract="0.21501137"
                           y3="2.93651"
                           yFract="0.34184617"
                           z3="1.52392"
                           zFract="0.17740318"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.58815"
                           xFract="0.76694235"
                           y3="1.6866"
                           yFract="0.19634115"
                           z3="5.50411"
                           zFract="0.64074665"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71284"
                           xFract="0.54863301"
                           y3="4.60836"
                           yFract="0.53647024"
                           z3="4.50206"
                           zFract="0.5240956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72562"
                           xFract="0.20088356"
                           y3="2.34305"
                           yFract="0.27276007"
                           z3="3.3312"
                           zFract="0.38779298"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.6270"
                           xFract="0.65505257"
                           y3="5.41589"
                           yFract="0.63047675"
                           z3="3.04769"
                           zFract="0.3547889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49153"
                           xFract="0.87210698"
                           y3="5.72117"
                           yFract="0.66601512"
                           z3="0.76429"
                           zFract="0.08897283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4030"
                           xFract="0.86180099"
                           y3="3.32905"
                           yFract="0.3875427"
                           z3="3.02614"
                           zFract="0.35228022"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.17851"
                           xFract="0.71925517"
                           y3="3.17995"
                           yFract="0.37018561"
                           z3="0.11158"
                           zFract="0.0129893"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15624"
                           xFract="0.94948746"
                           y3="0.80424"
                           yFract="0.09362351"
                           z3="1.59141"
                           zFract="0.18525986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.92034"
                           xFract="0.68920098"
                           y3="0.63858"
                           yFract="0.07433863"
                           z3="3.91486"
                           zFract="0.45573824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5155"
                           xFract="0.64207259"
                           y3="7.97284"
                           yFract="0.92813743"
                           z3="1.18086"
                           zFract="0.13746675"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.91962"
                           xFract="0.92194196"
                           y3="8.00141"
                           yFract="0.93146333"
                           z3="3.32204"
                           zFract="0.38672665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10395"
                           xFract="0.36133827"
                           y3="6.8567"
                           yFract="0.7982049"
                           z3="8.23187"
                           zFract="0.95829173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.43419"
                           xFract="0.1669575"
                           y3="6.95121"
                           yFract="0.80920703"
                           z3="5.24548"
                           zFract="0.61063891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.83052"
                           xFract="0.32950762"
                           y3="4.66514"
                           yFract="0.54308014"
                           z3="4.20089"
                           zFract="0.48903568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.57532"
                           xFract="0.06697438"
                           y3="5.2169"
                           yFract="0.60731184"
                           z3="7.23973"
                           zFract="0.84279434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.78563"
                           xFract="0.78993147"
                           y3="3.29747"
                           yFract="0.38386639"
                           z3="6.42783"
                           zFract="0.74827911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.47123"
                           xFract="0.52050661"
                           y3="3.34357"
                           yFract="0.389233"
                           z3="5.82299"
                           zFract="0.67786823"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90519"
                           xFract="0.33820014"
                           y3="7.10515"
                           yFract="0.82712756"
                           z3="3.15335"
                           zFract="0.36708904"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.82465"
                           xFract="0.09599948"
                           y3="7.05559"
                           yFract="0.82135816"
                           z3="0.89482"
                           zFract="0.10416814"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42997"
                           xFract="0.39929104"
                           y3="4.11355"
                           yFract="0.47886822"
                           z3="1.68708"
                           zFract="0.19639703"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.52728"
                           xFract="0.06138193"
                           y3="5.05579"
                           yFract="0.58855664"
                           z3="3.31085"
                           zFract="0.38542399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.13856"
                           xFract="0.5981921"
                           y3="5.69519"
                           yFract="0.66299073"
                           z3="8.39304"
                           zFract="0.97705392"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.12116"
                           xFract="0.82899132"
                           y3="5.78315"
                           yFract="0.67323036"
                           z3="5.41677"
                           zFract="0.63057919"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76702"
                           xFract="0.32211544"
                           y3="4.07721"
                           yFract="0.4746378"
                           z3="7.15289"
                           zFract="0.83268508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.25971"
                           xFract="0.14664586"
                           y3="3.25879"
                           yFract="0.37936356"
                           z3="5.35542"
                           zFract="0.62343729"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02396"
                           xFract="0.35202644"
                           y3="1.20467"
                           yFract="0.14023852"
                           z3="5.48479"
                           zFract="0.63849756"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30035"
                           xFract="0.15137686"
                           y3="1.20229"
                           yFract="0.13996146"
                           z3="8.0536"
                           zFract="0.9375389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45755"
                           xFract="0.63532649"
                           y3="8.08995"
                           yFract="0.94177049"
                           z3="6.09264"
                           zFract="0.70925884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50888"
                           xFract="0.87412673"
                           y3="7.45718"
                           yFract="0.86810821"
                           z3="7.54998"
                           zFract="0.87891128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.35191"
                           xFract="0.50661628"
                           y3="2.55849"
                           yFract="0.29783996"
                           z3="3.44346"
                           zFract="0.40086144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1405"
                           xFract="0.01635594"
                           y3="3.21551"
                           yFract="0.37432523"
                           z3="0.61678"
                           zFract="0.07180084"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.20324"
                           xFract="0.37289685"
                           y3="1.4645"
                           yFract="0.17048596"
                           z3="1.58707"
                           zFract="0.18475463"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.14278"
                           xFract="0.59868336"
                           y3="1.28391"
                           yFract="0.14946304"
                           z3="7.63424"
                           zFract="0.88872019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.29938"
                           xFract="0.96615074"
                           y3="1.32855"
                           yFract="0.15465969"
                           z3="4.3009"
                           zFract="0.50067809"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.53035"
                           xFract="0.76021371"
                           y3="6.82687"
                           yFract="0.79473231"
                           z3="2.19944"
                           zFract="0.25604209"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.34731"
                           xFract="0.50608079"
                           y3="3.83954"
                           yFract="0.44697006"
                           z3="8.30467"
                           zFract="0.96676656"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.2300"
                           xFract="0.49242445"
                           y3="8.46185"
                           yFract="0.98506426"
                           z3="4.68836"
                           zFract="0.54578323"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12031"
                           xFract="0.94530477"
                           y3="4.20635"
                           yFract="0.48967129"
                           z3="4.57735"
                           zFract="0.53286029"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.94879"
                           xFract="0.45968812"
                           y3="0.0996"
                           yFract="0.01159467"
                           z3="0.49614"
                           zFract="0.05775685"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.57274"
                           xFract="0.76514843"
                           y3="2.10153"
                           yFract="0.24464415"
                           z3="1.97102"
                           zFract="0.22945117"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10765"
                           xFract="0.71100619"
                           y3="6.43588"
                           yFract="0.74921623"
                           z3="6.92181"
                           zFract="0.80578451"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.57623"
                           xFract="0.29990511"
                           y3="5.7882"
                           yFract="0.67381825"
                           z3="6.64499"
                           zFract="0.77355923"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.68435"
                           xFract="0.89455362"
                           y3="4.32702"
                           yFract="0.50371878"
                           z3="7.98241"
                           zFract="0.9292515"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.68797"
                           xFract="0.19650064"
                           y3="5.94225"
                           yFract="0.69175158"
                           z3="2.17458"
                           zFract="0.25314807"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.1889"
                           xFract="0.1384027"
                           y3="8.32381"
                           yFract="0.96899469"
                           z3="3.89537"
                           zFract="0.45346937"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10477"
                           xFract="0.24502132"
                           y3="2.33045"
                           yFract="0.27129328"
                           z3="6.84672"
                           zFract="0.7970431"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.06687"
                           xFract="0.0077845"
                           y3="8.43337"
                           yFract="0.98174883"
                           z3="8.50773"
                           zFract="0.99040526"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8467"
                           xFract="0.21497878"
                           y3="2.92599"
                           yFract="0.34062152"
                           z3="1.52438"
                           zFract="0.17745673"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.59993"
                           xFract="0.76831368"
                           y3="1.68697"
                           yFract="0.19638422"
                           z3="5.50109"
                           zFract="0.64039508"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.7196"
                           xFract="0.54941996"
                           y3="4.61172"
                           yFract="0.53686139"
                           z3="4.5028"
                           zFract="0.52418175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1OO4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72277"
                           xFract="0.20055179"
                           y3="2.34751"
                           yFract="0.27327927"
                           z3="3.33237"
                           zFract="0.38792919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.62981"
                           xFract="0.65537969"
                           y3="5.40936"
                           yFract="0.62971657"
                           z3="3.05395"
                           zFract="0.35551765"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.49049"
                           xFract="0.87198591"
                           y3="5.71818"
                           yFract="0.66566705"
                           z3="0.76498"
                           zFract="0.08905316"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39658"
                           xFract="0.86105362"
                           y3="3.32279"
                           yFract="0.38681396"
                           z3="3.02754"
                           zFract="0.35244319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.18273"
                           xFract="0.71974643"
                           y3="3.18616"
                           yFract="0.37090853"
                           z3="0.1141"
                           zFract="0.01328265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15715"
                           xFract="0.9495934"
                           y3="0.80402"
                           yFract="0.0935979"
                           z3="1.59108"
                           zFract="0.18522144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.9101"
                           xFract="0.68800892"
                           y3="0.64128"
                           yFract="0.07465294"
                           z3="3.91774"
                           zFract="0.45607351"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.51695"
                           xFract="0.64224138"
                           y3="7.9823"
                           yFract="0.92923869"
                           z3="1.17949"
                           zFract="0.13730726"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92086"
                           xFract="0.92208631"
                           y3="7.99308"
                           yFract="0.93049362"
                           z3="3.31138"
                           zFract="0.38548569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10327"
                           xFract="0.36125911"
                           y3="6.85937"
                           yFract="0.79851572"
                           z3="8.23658"
                           zFract="0.95884004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.44308"
                           xFract="0.1679924"
                           y3="6.95529"
                           yFract="0.80968199"
                           z3="5.25033"
                           zFract="0.61120351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8323"
                           xFract="0.32971484"
                           y3="4.65593"
                           yFract="0.54200798"
                           z3="4.19424"
                           zFract="0.48826154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.57182"
                           xFract="0.06656694"
                           y3="5.21723"
                           yFract="0.60735026"
                           z3="7.24246"
                           zFract="0.84311214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.77633"
                           xFract="0.78884883"
                           y3="3.29343"
                           yFract="0.38339609"
                           z3="6.43028"
                           zFract="0.74856432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46934"
                           xFract="0.52028659"
                           y3="3.34133"
                           yFract="0.38897224"
                           z3="5.82837"
                           zFract="0.67849453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90421"
                           xFract="0.33808605"
                           y3="7.10567"
                           yFract="0.82718809"
                           z3="3.15278"
                           zFract="0.36702268"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.82937"
                           xFract="0.09654895"
                           y3="7.05005"
                           yFract="0.82071323"
                           z3="0.89826"
                           zFract="0.1045686"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43263"
                           xFract="0.39960069"
                           y3="4.10954"
                           yFract="0.47840141"
                           z3="1.68343"
                           zFract="0.19597212"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.53565"
                           xFract="0.0623563"
                           y3="5.0629"
                           yFract="0.58938433"
                           z3="3.3087"
                           zFract="0.3851737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.13339"
                           xFract="0.59759024"
                           y3="5.69784"
                           yFract="0.66329922"
                           z3="8.39415"
                           zFract="0.97718314"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.11434"
                           xFract="0.82819739"
                           y3="5.78585"
                           yFract="0.67354468"
                           z3="5.41135"
                           zFract="0.62994823"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76913"
                           xFract="0.32236107"
                           y3="4.08114"
                           yFract="0.4750953"
                           z3="7.1551"
                           zFract="0.83294236"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.25403"
                           xFract="0.14598464"
                           y3="3.26397"
                           yFract="0.37996658"
                           z3="5.35448"
                           zFract="0.62332786"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02851"
                           xFract="0.35255611"
                           y3="1.20189"
                           yFract="0.1399149"
                           z3="5.49052"
                           zFract="0.6391646"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3020"
                           xFract="0.15156894"
                           y3="1.20642"
                           yFract="0.14044225"
                           z3="8.04602"
                           zFract="0.93665649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45029"
                           xFract="0.63448133"
                           y3="8.09213"
                           yFract="0.94202427"
                           z3="6.08391"
                           zFract="0.70824256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50805"
                           xFract="0.87403011"
                           y3="7.45265"
                           yFract="0.86758086"
                           z3="7.55324"
                           zFract="0.87929079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.36082"
                           xFract="0.50765352"
                           y3="2.54985"
                           yFract="0.29683416"
                           z3="3.44517"
                           zFract="0.4010605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.13637"
                           xFract="0.01587516"
                           y3="3.21718"
                           yFract="0.37451964"
                           z3="0.61231"
                           zFract="0.07128048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21044"
                           xFract="0.37373502"
                           y3="1.46554"
                           yFract="0.17060703"
                           z3="1.58771"
                           zFract="0.18482913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.13668"
                           xFract="0.59797324"
                           y3="1.28276"
                           yFract="0.14932917"
                           z3="7.63404"
                           zFract="0.88869691"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.30477"
                           xFract="0.9667782"
                           y3="1.33129"
                           yFract="0.15497866"
                           z3="4.29919"
                           zFract="0.50047902"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.52153"
                           xFract="0.75918695"
                           y3="6.83079"
                           yFract="0.79518865"
                           z3="2.19743"
                           zFract="0.2558081"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35882"
                           xFract="0.50742069"
                           y3="3.83626"
                           yFract="0.44658823"
                           z3="8.31091"
                           zFract="0.96749297"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.2323"
                           xFract="0.4926922"
                           y3="8.46368"
                           yFract="0.98527729"
                           z3="4.67911"
                           zFract="0.54470642"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.11307"
                           xFract="0.94446194"
                           y3="4.20744"
                           yFract="0.48979818"
                           z3="4.57877"
                           zFract="0.5330256"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95181"
                           xFract="0.46003968"
                           y3="0.10965"
                           yFract="0.01276462"
                           z3="0.49574"
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                           y3="2.10077"
                           yFract="0.24455568"
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                           zFract="0.80637472"/>
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                           xFract="0.29926019"
                           y3="5.78464"
                           yFract="0.67340382"
                           z3="6.66016"
                           zFract="0.7753252"/>
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                           x3="7.6799"
                           xFract="0.89403558"
                           y3="4.32791"
                           yFract="0.50382239"
                           z3="7.98415"
                           zFract="0.92945405"/>
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                           x3="1.69229"
                           xFract="0.19700354"
                           y3="5.94386"
                           yFract="0.691939"
                           z3="2.16742"
                           zFract="0.25231456"/>
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                           xFract="0.13871119"
                           y3="8.3113"
                           yFract="0.96753837"
                           z3="3.89599"
                           zFract="0.45354154"/>
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                           xFract="0.24518081"
                           y3="2.34161"
                           yFract="0.27259244"
                           z3="6.85003"
                           zFract="0.79742842"/>
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                           x3="0.07513"
                           xFract="0.00874606"
                           y3="8.44485"
                           yFract="0.98308525"
                           z3="8.51193"
                           zFract="0.99089419"/>
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                           x3="1.84643"
                           xFract="0.21494735"
                           y3="2.9154"
                           yFract="0.33938871"
                           z3="1.52467"
                           zFract="0.17749049"/>
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                           id="a47"
                           x3="6.61167"
                           xFract="0.76968037"
                           y3="1.68717"
                           yFract="0.19640751"
                           z3="5.49796"
                           zFract="0.64003071"/>
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                           id="a48"
                           x3="4.72649"
                           xFract="0.55022204"
                           y3="4.61519"
                           yFract="0.53726534"
                           z3="4.50289"
                           zFract="0.52419223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.72002"
                           xFract="0.20023165"
                           y3="2.35186"
                           yFract="0.27378566"
                           z3="3.33345"
                           zFract="0.38805491"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.63248"
                           xFract="0.65569051"
                           y3="5.40298"
                           yFract="0.62897386"
                           z3="3.06014"
                           zFract="0.35623824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48932"
                           xFract="0.87184971"
                           y3="5.71518"
                           yFract="0.66531781"
                           z3="0.76579"
                           zFract="0.08914745"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39024"
                           xFract="0.86031557"
                           y3="3.31662"
                           yFract="0.38609569"
                           z3="3.02897"
                           zFract="0.35260966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.18676"
                           xFract="0.72021557"
                           y3="3.19219"
                           yFract="0.3716105"
                           z3="0.11682"
                           zFract="0.0135993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15792"
                           xFract="0.94968304"
                           y3="0.80402"
                           yFract="0.0935979"
                           z3="1.5906"
                           zFract="0.18516556"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89996"
                           xFract="0.6868285"
                           y3="0.6440"
                           yFract="0.07496958"
                           z3="3.9205"
                           zFract="0.45639481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.51823"
                           xFract="0.64239039"
                           y3="7.99156"
                           yFract="0.93031667"
                           z3="1.17816"
                           zFract="0.13715243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92205"
                           xFract="0.92222484"
                           y3="7.98439"
                           yFract="0.92948199"
                           z3="3.30091"
                           zFract="0.38426685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10258"
                           xFract="0.36117878"
                           y3="6.86218"
                           yFract="0.79884284"
                           z3="8.24116"
                           zFract="0.95937321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.45186"
                           xFract="0.16901451"
                           y3="6.95927"
                           yFract="0.81014532"
                           z3="5.25516"
                           zFract="0.61176578"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.83411"
                           xFract="0.32992554"
                           y3="4.64693"
                           yFract="0.54096027"
                           z3="4.18766"
                           zFract="0.48749555"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.56854"
                           xFract="0.06618511"
                           y3="5.21767"
                           yFract="0.60740148"
                           z3="7.24508"
                           zFract="0.84341714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.76736"
                           xFract="0.78780461"
                           y3="3.28942"
                           yFract="0.38292927"
                           z3="6.43266"
                           zFract="0.74884138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46758"
                           xFract="0.52008171"
                           y3="3.33897"
                           yFract="0.38869751"
                           z3="5.83367"
                           zFract="0.67911152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90326"
                           xFract="0.33797546"
                           y3="7.10625"
                           yFract="0.82725561"
                           z3="3.15227"
                           zFract="0.36696331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.83418"
                           xFract="0.09710889"
                           y3="7.04464"
                           yFract="0.82008344"
                           z3="0.90176"
                           zFract="0.10497604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43526"
                           xFract="0.39990686"
                           y3="4.10566"
                           yFract="0.47794973"
                           z3="1.67975"
                           zFract="0.19554373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.54397"
                           xFract="0.06332485"
                           y3="5.06999"
                           yFract="0.5902097"
                           z3="3.30658"
                           zFract="0.38492691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.1283"
                           xFract="0.59699771"
                           y3="5.70029"
                           yFract="0.66358443"
                           z3="8.39528"
                           zFract="0.97731468"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.10768"
                           xFract="0.82742208"
                           y3="5.78842"
                           yFract="0.67384386"
                           z3="5.40601"
                           zFract="0.62932659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77107"
                           xFract="0.32258691"
                           y3="4.08486"
                           yFract="0.47552835"
                           z3="7.15737"
                           zFract="0.83320661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.24827"
                           xFract="0.14531411"
                           y3="3.26908"
                           yFract="0.38056145"
                           z3="5.3537"
                           zFract="0.62323706"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.03306"
                           xFract="0.35308579"
                           y3="1.19913"
                           yFract="0.1395936"
                           z3="5.49614"
                           zFract="0.63981884"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30356"
                           xFract="0.15175055"
                           y3="1.21041"
                           yFract="0.14090673"
                           z3="8.03852"
                           zFract="0.9357834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44315"
                           xFract="0.63365015"
                           y3="8.09411"
                           yFract="0.94225476"
                           z3="6.07531"
                           zFract="0.70724141"/>
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                           id="a27"
                           x3="7.50719"
                           xFract="0.87393"
                           y3="7.44822"
                           yFract="0.86706516"
                           z3="7.5564"
                           zFract="0.87965865"/>
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                           id="a28"
                           x3="4.36957"
                           xFract="0.50867213"
                           y3="2.54142"
                           yFract="0.2958528"
                           z3="3.44686"
                           zFract="0.40125724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.13244"
                           xFract="0.01541766"
                           y3="3.21884"
                           yFract="0.37471289"
                           z3="0.60794"
                           zFract="0.07077175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.21746"
                           xFract="0.37455224"
                           y3="1.46652"
                           yFract="0.17072111"
                           z3="1.58819"
                           zFract="0.18488501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.13062"
                           xFract="0.59726778"
                           y3="1.28162"
                           yFract="0.14919646"
                           z3="7.63388"
                           zFract="0.88867828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.31011"
                           xFract="0.96739984"
                           y3="1.33412"
                           yFract="0.15530811"
                           z3="4.29773"
                           zFract="0.50030906"/>
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                           id="a33"
                           x3="6.5138"
                           xFract="0.75828708"
                           y3="6.83448"
                           yFract="0.79561821"
                           z3="2.19563"
                           zFract="0.25559856"/>
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                           id="a34"
                           x3="4.37029"
                           xFract="0.50875594"
                           y3="3.83333"
                           yFract="0.44624714"
                           z3="8.31755"
                           zFract="0.96826595"/>
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                           x3="4.23407"
                           xFract="0.49289825"
                           y3="8.46568"
                           yFract="0.98551012"
                           z3="4.6697"
                           zFract="0.54361098"/>
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                           id="a36"
                           x3="8.10581"
                           xFract="0.94361679"
                           y3="4.20865"
                           yFract="0.48993904"
                           z3="4.5804"
                           zFract="0.53321535"/>
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                           id="a37"
                           x3="3.9549"
                           xFract="0.4603994"
                           y3="0.11949"
                           yFract="0.01391012"
                           z3="0.49483"
                           zFract="0.05760435"/>
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                           id="a38"
                           x3="6.55572"
                           xFract="0.76316709"
                           y3="2.0998"
                           yFract="0.24444276"
                           z3="1.94901"
                           zFract="0.22688893"/>
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                           x3="6.12096"
                           xFract="0.71255564"
                           y3="6.42806"
                           yFract="0.74830588"
                           z3="6.93117"
                           zFract="0.80687413"/>
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                           x3="2.56436"
                           xFract="0.2985233"
                           y3="5.78271"
                           yFract="0.67317914"
                           z3="6.67511"
                           zFract="0.77706557"/>
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                           xFract="0.89354432"
                           y3="4.32848"
                           yFract="0.50388874"
                           z3="7.9858"
                           zFract="0.92964614"/>
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                           xFract="0.19752856"
                           y3="5.9455"
                           yFract="0.69212992"
                           z3="2.15992"
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                           x3="1.19373"
                           xFract="0.13896497"
                           y3="8.29913"
                           yFract="0.96612163"
                           z3="3.89692"
                           zFract="0.45364981"/>
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                           id="a44"
                           x3="2.10768"
                           xFract="0.24536008"
                           y3="2.3520"
                           yFract="0.27380196"
                           z3="6.85292"
                           zFract="0.79776486"/>
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                           x3="0.08374"
                           xFract="0.00974837"
                           y3="8.45663"
                           yFract="0.98445659"
                           z3="8.5164"
                           zFract="0.99141455"/>
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                           x3="1.84614"
                           xFract="0.21491359"
                           y3="2.90478"
                           yFract="0.33815241"
                           z3="1.52479"
                           zFract="0.17750446"/>
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                           x3="6.62338"
                           xFract="0.77104355"
                           y3="1.68717"
                           yFract="0.19640751"
                           z3="5.49469"
                           zFract="0.63965004"/>
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                           x3="4.73346"
                           xFract="0.55103343"
                           y3="4.61871"
                           yFract="0.53767511"
                           z3="4.50244"
                           zFract="0.52413984"/>
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                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.71737"
                           xFract="0.19992316"
                           y3="2.35609"
                           yFract="0.27427809"
                           z3="3.33445"
                           zFract="0.38817132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.63503"
                           xFract="0.65598736"
                           y3="5.39675"
                           yFract="0.62824861"
                           z3="3.06624"
                           zFract="0.35694835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48802"
                           xFract="0.87169837"
                           y3="5.71219"
                           yFract="0.66496974"
                           z3="0.76674"
                           zFract="0.08925804"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38398"
                           xFract="0.85958683"
                           y3="3.31054"
                           yFract="0.3853879"
                           z3="3.03041"
                           zFract="0.3527773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.19062"
                           xFract="0.72066492"
                           y3="3.19804"
                           yFract="0.37229151"
                           z3="0.11972"
                           zFract="0.01393689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15857"
                           xFract="0.94975871"
                           y3="0.80426"
                           yFract="0.09362584"
                           z3="1.58998"
                           zFract="0.18509339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88992"
                           xFract="0.68565972"
                           y3="0.64672"
                           yFract="0.07528623"
                           z3="3.92314"
                           zFract="0.45670214"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.51936"
                           xFract="0.64252194"
                           y3="8.00063"
                           yFract="0.93137253"
                           z3="1.17687"
                           zFract="0.13700226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92321"
                           xFract="0.92235988"
                           y3="7.97536"
                           yFract="0.92843079"
                           z3="3.29063"
                           zFract="0.38307013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10185"
                           xFract="0.3610938"
                           y3="6.86512"
                           yFract="0.79918509"
                           z3="8.24561"
                           zFract="0.95989124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.46055"
                           xFract="0.17002613"
                           y3="6.96313"
                           yFract="0.81059467"
                           z3="5.25999"
                           zFract="0.61232805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.83596"
                           xFract="0.33014091"
                           y3="4.63813"
                           yFract="0.53993584"
                           z3="4.18115"
                           zFract="0.4867377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.56548"
                           xFract="0.06582888"
                           y3="5.21821"
                           yFract="0.60746434"
                           z3="7.24761"
                           zFract="0.84371167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.75872"
                           xFract="0.78679881"
                           y3="3.28542"
                           yFract="0.38246362"
                           z3="6.43498"
                           zFract="0.74911146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46597"
                           xFract="0.51989428"
                           y3="3.33653"
                           yFract="0.38841346"
                           z3="5.83886"
                           zFract="0.6797157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90235"
                           xFract="0.33786953"
                           y3="7.1069"
                           yFract="0.82733128"
                           z3="3.15183"
                           zFract="0.36691209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.83905"
                           xFract="0.09767582"
                           y3="7.03936"
                           yFract="0.81946878"
                           z3="0.90529"
                           zFract="0.10538698"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43786"
                           xFract="0.40020953"
                           y3="4.10189"
                           yFract="0.47751085"
                           z3="1.67606"
                           zFract="0.19511417"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.55223"
                           xFract="0.06428642"
                           y3="5.07703"
                           yFract="0.59102924"
                           z3="3.30451"
                           zFract="0.38468594"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.1233"
                           xFract="0.59641564"
                           y3="5.70256"
                           yFract="0.66384869"
                           z3="8.39643"
                           zFract="0.97744856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.10119"
                           xFract="0.82666656"
                           y3="5.79085"
                           yFract="0.67412674"
                           z3="5.40077"
                           zFract="0.62871659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77286"
                           xFract="0.32279528"
                           y3="4.08839"
                           yFract="0.47593929"
                           z3="7.15973"
                           zFract="0.83348134"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.24241"
                           xFract="0.14463193"
                           y3="3.27413"
                           yFract="0.38114933"
                           z3="5.35308"
                           zFract="0.62316488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0376"
                           xFract="0.3536143"
                           y3="1.19639"
                           yFract="0.13927463"
                           z3="5.50166"
                           zFract="0.64046144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30504"
                           xFract="0.15192284"
                           y3="1.21426"
                           yFract="0.14135492"
                           z3="8.0311"
                           zFract="0.93491962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4361"
                           xFract="0.63282944"
                           y3="8.09587"
                           yFract="0.94245965"
                           z3="6.06687"
                           zFract="0.70625889"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50632"
                           xFract="0.87382872"
                           y3="7.44389"
                           yFract="0.86656109"
                           z3="7.55948"
                           zFract="0.8800172"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.37819"
                           xFract="0.5096756"
                           y3="2.53321"
                           yFract="0.29489705"
                           z3="3.44853"
                           zFract="0.40145165"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.12872"
                           xFract="0.0149846"
                           y3="3.2205"
                           yFract="0.37490613"
                           z3="0.60368"
                           zFract="0.07027584"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.22432"
                           xFract="0.37535083"
                           y3="1.46745"
                           yFract="0.17082937"
                           z3="1.58853"
                           zFract="0.18492459"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.12458"
                           xFract="0.59656465"
                           y3="1.28048"
                           yFract="0.14906375"
                           z3="7.63377"
                           zFract="0.88866548"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.31541"
                           xFract="0.96801683"
                           y3="1.33701"
                           yFract="0.15564454"
                           z3="4.2965"
                           zFract="0.50016587"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50716"
                           xFract="0.75751411"
                           y3="6.8379"
                           yFract="0.79601634"
                           z3="2.19406"
                           zFract="0.25541579"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.38165"
                           xFract="0.51007839"
                           y3="3.83076"
                           yFract="0.44594796"
                           z3="8.32459"
                           zFract="0.96908549"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.23529"
                           xFract="0.49304027"
                           y3="8.46783"
                           yFract="0.9857604"
                           z3="4.66013"
                           zFract="0.54249691"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.09858"
                           xFract="0.94277513"
                           y3="4.21002"
                           yFract="0.49009853"
                           z3="4.58216"
                           zFract="0.53342024"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95808"
                           xFract="0.46076959"
                           y3="0.1291"
                           yFract="0.01502884"
                           z3="0.49339"
                           zFract="0.05743671"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.54728"
                           xFract="0.76218457"
                           y3="2.09865"
                           yFract="0.24430888"
                           z3="1.9378"
                           zFract="0.22558395"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.12725"
                           xFract="0.71328787"
                           y3="6.42511"
                           yFract="0.74796247"
                           z3="6.93466"
                           zFract="0.80728041"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.55722"
                           xFract="0.29769211"
                           y3="5.78246"
                           yFract="0.67315004"
                           z3="6.68982"
                           zFract="0.77877799"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67172"
                           xFract="0.89308333"
                           y3="4.32874"
                           yFract="0.50391901"
                           z3="7.98733"
                           zFract="0.92982425"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.70153"
                           xFract="0.19807919"
                           y3="5.94711"
                           yFract="0.69231734"
                           z3="2.15212"
                           zFract="0.25053345"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.19542"
                           xFract="0.13916171"
                           y3="8.28731"
                           yFract="0.96474564"
                           z3="3.89817"
                           zFract="0.45379532"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10939"
                           xFract="0.24555915"
                           y3="2.36161"
                           yFract="0.27492069"
                           z3="6.85535"
                           zFract="0.79804774"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.09263"
                           xFract="0.01078328"
                           y3="8.46857"
                           yFract="0.98584655"
                           z3="8.52108"
                           zFract="0.99195936"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84583"
                           xFract="0.2148775"
                           y3="2.89415"
                           yFract="0.33691494"
                           z3="1.5247"
                           zFract="0.17749398"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.63508"
                           xFract="0.77240558"
                           y3="1.68697"
                           yFract="0.19638422"
                           z3="5.49128"
                           zFract="0.63925308"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.74045"
                           xFract="0.55184716"
                           y3="4.62222"
                           yFract="0.53808372"
                           z3="4.50154"
                           zFract="0.52403507"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.71481"
                           xFract="0.19962515"
                           y3="2.36022"
                           yFract="0.27475887"
                           z3="3.33537"
                           zFract="0.38827842"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.63748"
                           xFract="0.65627257"
                           y3="5.39069"
                           yFract="0.62754315"
                           z3="3.07224"
                           zFract="0.35764683"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48658"
                           xFract="0.87153074"
                           y3="5.7092"
                           yFract="0.66462167"
                           z3="0.76783"
                           zFract="0.08938493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.3778"
                           xFract="0.8588674"
                           y3="3.30454"
                           yFract="0.38468943"
                           z3="3.03188"
                           zFract="0.35294842"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.19431"
                           xFract="0.72109449"
                           y3="3.20373"
                           yFract="0.37295389"
                           z3="0.12281"
                           zFract="0.01429661"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15909"
                           xFract="0.94981924"
                           y3="0.80472"
                           yFract="0.09367939"
                           z3="1.58923"
                           zFract="0.18500608"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8800"
                           xFract="0.68450491"
                           y3="0.64946"
                           yFract="0.0756052"
                           z3="3.92565"
                           zFract="0.45699433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52034"
                           xFract="0.64263602"
                           y3="8.00952"
                           yFract="0.93240744"
                           z3="1.17561"
                           zFract="0.13685558"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92433"
                           xFract="0.92249027"
                           y3="7.9660"
                           yFract="0.92734117"
                           z3="3.28052"
                           zFract="0.3818932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10111"
                           xFract="0.36100765"
                           y3="6.86819"
                           yFract="0.79954247"
                           z3="8.24994"
                           zFract="0.96039531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.46915"
                           xFract="0.17102728"
                           y3="6.96688"
                           yFract="0.81103121"
                           z3="5.26483"
                           zFract="0.61289149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.83785"
                           xFract="0.33036093"
                           y3="4.6295"
                           yFract="0.5389312"
                           z3="4.1747"
                           zFract="0.48598684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.56262"
                           xFract="0.06549594"
                           y3="5.21886"
                           yFract="0.60754001"
                           z3="7.25005"
                           zFract="0.84399571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.75038"
                           xFract="0.78582793"
                           y3="3.28145"
                           yFract="0.38200147"
                           z3="6.43722"
                           zFract="0.74937222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46448"
                           xFract="0.51972083"
                           y3="3.33399"
                           yFract="0.38811777"
                           z3="5.84396"
                           zFract="0.6803094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90147"
                           xFract="0.33776708"
                           y3="7.10762"
                           yFract="0.82741509"
                           z3="3.15145"
                           zFract="0.36686785"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.84397"
                           xFract="0.09824857"
                           y3="7.03423"
                           yFract="0.81887159"
                           z3="0.90884"
                           zFract="0.10580024"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44043"
                           xFract="0.40050871"
                           y3="4.09824"
                           yFract="0.47708595"
                           z3="1.67234"
                           zFract="0.19468111"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.56041"
                           xFract="0.06523867"
                           y3="5.08403"
                           yFract="0.59184413"
                           z3="3.3025"
                           zFract="0.38445195"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.11839"
                           xFract="0.59584406"
                           y3="5.70464"
                           yFract="0.66409083"
                           z3="8.39759"
                           zFract="0.9775836"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.09484"
                           xFract="0.82592734"
                           y3="5.79317"
                           yFract="0.67439682"
                           z3="5.39561"
                           zFract="0.6281159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7745"
                           xFract="0.3229862"
                           y3="4.09171"
                           yFract="0.47632578"
                           z3="7.16217"
                           zFract="0.83376539"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.23645"
                           xFract="0.14393811"
                           y3="3.27912"
                           yFract="0.38173023"
                           z3="5.35261"
                           zFract="0.62311017"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.04213"
                           xFract="0.35414165"
                           y3="1.19368"
                           yFract="0.13895915"
                           z3="5.5071"
                           zFract="0.64109472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30644"
                           xFract="0.15208581"
                           y3="1.21798"
                           yFract="0.14178797"
                           z3="8.02375"
                           zFract="0.93406399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42917"
                           xFract="0.6320227"
                           y3="8.09741"
                           yFract="0.94263892"
                           z3="6.05857"
                           zFract="0.70529267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50547"
                           xFract="0.87372977"
                           y3="7.4397"
                           yFract="0.86607332"
                           z3="7.5625"
                           zFract="0.88036877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.38668"
                           xFract="0.51066394"
                           y3="2.52521"
                           yFract="0.29396575"
                           z3="3.45019"
                           zFract="0.40164489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1252"
                           xFract="0.01457483"
                           y3="3.22214"
                           yFract="0.37509705"
                           z3="0.59953"
                           zFract="0.06979273"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23102"
                           xFract="0.37613079"
                           y3="1.46834"
                           yFract="0.17093298"
                           z3="1.58875"
                           zFract="0.1849502"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.11856"
                           xFract="0.59586385"
                           y3="1.27936"
                           yFract="0.14893337"
                           z3="7.63371"
                           zFract="0.88865849"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.32066"
                           xFract="0.96862799"
                           y3="1.33994"
                           yFract="0.15598563"
                           z3="4.29549"
                           zFract="0.5000483"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50156"
                           xFract="0.7568622"
                           y3="6.84103"
                           yFract="0.79638071"
                           z3="2.19273"
                           zFract="0.25526096"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39284"
                           xFract="0.51138104"
                           y3="3.82854"
                           yFract="0.44568953"
                           z3="8.3320"
                           zFract="0.96994811"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.23592"
                           xFract="0.49311361"
                           y3="8.47013"
                           yFract="0.98602815"
                           z3="4.65042"
                           zFract="0.54136655"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.09142"
                           xFract="0.94194161"
                           y3="4.21158"
                           yFract="0.49028013"
                           z3="4.58398"
                           zFract="0.53363211"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.96136"
                           xFract="0.46115142"
                           y3="0.13846"
                           yFract="0.01611846"
                           z3="0.49141"
                           zFract="0.05720622"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.53889"
                           xFract="0.76120787"
                           y3="2.09732"
                           yFract="0.24415405"
                           z3="1.9265"
                           zFract="0.22426849"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13323"
                           xFract="0.71398402"
                           y3="6.42278"
                           yFract="0.74769123"
                           z3="6.93736"
                           zFract="0.80759472"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.54929"
                           xFract="0.29676896"
                           y3="5.78393"
                           yFract="0.67332117"
                           z3="6.7043"
                           zFract="0.78046365"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.66803"
                           xFract="0.89265377"
                           y3="4.32872"
                           yFract="0.50391668"
                           z3="7.98871"
                           zFract="0.9299849"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.70652"
                           xFract="0.19866009"
                           y3="5.94866"
                           yFract="0.69249778"
                           z3="2.14406"
                           zFract="0.24959517"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.19663"
                           xFract="0.13930257"
                           y3="8.27584"
                           yFract="0.96341039"
                           z3="3.89971"
                           zFract="0.4539746"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.11128"
                           xFract="0.24577917"
                           y3="2.37043"
                           yFract="0.27594744"
                           z3="6.8573"
                           zFract="0.79827474"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.10172"
                           xFract="0.01184147"
                           y3="8.48051"
                           yFract="0.98723651"
                           z3="8.52594"
                           zFract="0.99252513"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84548"
                           xFract="0.21483675"
                           y3="2.88351"
                           yFract="0.33567632"
                           z3="1.52441"
                           zFract="0.17746023"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.64678"
                           xFract="0.7737676"
                           y3="1.68655"
                           yFract="0.19633533"
                           z3="5.4877"
                           zFract="0.63883632"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.74739"
                           xFract="0.55265506"
                           y3="4.62566"
                           yFract="0.53848418"
                           z3="4.50028"
                           zFract="0.52388839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.71236"
                           xFract="0.19933994"
                           y3="2.36426"
                           yFract="0.27522918"
                           z3="3.33621"
                           zFract="0.38837621"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.63983"
                           xFract="0.65654614"
                           y3="5.38478"
                           yFract="0.62685516"
                           z3="3.07815"
                           zFract="0.35833483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48501"
                           xFract="0.87134797"
                           y3="5.70621"
                           yFract="0.66427359"
                           z3="0.76906"
                           zFract="0.08952812"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37168"
                           xFract="0.85815495"
                           y3="3.29861"
                           yFract="0.3839991"
                           z3="3.03336"
                           zFract="0.35312071"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.19783"
                           xFract="0.72150426"
                           y3="3.20924"
                           yFract="0.37359533"
                           z3="0.1261"
                           zFract="0.0146796"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15948"
                           xFract="0.94986464"
                           y3="0.80541"
                           yFract="0.09375971"
                           z3="1.58834"
                           zFract="0.18490247"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8702"
                           xFract="0.68336406"
                           y3="0.65222"
                           yFract="0.07592649"
                           z3="3.92803"
                           zFract="0.4572714"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52117"
                           xFract="0.64273264"
                           y3="8.01824"
                           yFract="0.93342255"
                           z3="1.17439"
                           zFract="0.13671356"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92541"
                           xFract="0.92261599"
                           y3="7.95633"
                           yFract="0.92621546"
                           z3="3.27059"
                           zFract="0.38073723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10033"
                           xFract="0.36091685"
                           y3="6.87141"
                           yFract="0.79991732"
                           z3="8.25416"
                           zFract="0.96088657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.47768"
                           xFract="0.17202027"
                           y3="6.97052"
                           yFract="0.81145495"
                           z3="5.26969"
                           zFract="0.61345725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.83982"
                           xFract="0.33059026"
                           y3="4.62103"
                           yFract="0.53794519"
                           z3="4.1683"
                           zFract="0.4852418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.55996"
                           xFract="0.06518629"
                           y3="5.21962"
                           yFract="0.60762849"
                           z3="7.25241"
                           zFract="0.84427045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.74234"
                           xFract="0.78489197"
                           y3="3.27749"
                           yFract="0.38154047"
                           z3="6.4394"
                           zFract="0.749626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46312"
                           xFract="0.51956251"
                           y3="3.33136"
                           yFract="0.38781161"
                           z3="5.84895"
                           zFract="0.6808903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90063"
                           xFract="0.3376693"
                           y3="7.10839"
                           yFract="0.82750473"
                           z3="3.15114"
                           zFract="0.36683177"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.84894"
                           xFract="0.09882714"
                           y3="7.02925"
                           yFract="0.81829186"
                           z3="0.91238"
                           zFract="0.10621234"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44299"
                           xFract="0.40080673"
                           y3="4.09469"
                           yFract="0.47667269"
                           z3="1.6686"
                           zFract="0.19424573"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.56851"
                           xFract="0.06618161"
                           y3="5.09098"
                           yFract="0.59265319"
                           z3="3.30056"
                           zFract="0.38422611"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.11356"
                           xFract="0.59528179"
                           y3="5.70656"
                           yFract="0.66431434"
                           z3="8.39878"
                           zFract="0.97772213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.08864"
                           xFract="0.82520559"
                           y3="5.79536"
                           yFract="0.67465176"
                           z3="5.39052"
                           zFract="0.62752336"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77601"
                           xFract="0.32316198"
                           y3="4.09484"
                           yFract="0.47669015"
                           z3="7.16471"
                           zFract="0.83406108"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.2304"
                           xFract="0.14323382"
                           y3="3.28407"
                           yFract="0.38230647"
                           z3="5.3523"
                           zFract="0.62307408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.04665"
                           xFract="0.35466784"
                           y3="1.1910"
                           yFract="0.13864717"
                           z3="5.51246"
                           zFract="0.64171869"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30778"
                           xFract="0.15224181"
                           y3="1.22158"
                           yFract="0.14220706"
                           z3="8.01644"
                           zFract="0.93321301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42233"
                           xFract="0.63122644"
                           y3="8.09873"
                           yFract="0.94279259"
                           z3="6.05042"
                           zFract="0.70434391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50467"
                           xFract="0.87363664"
                           y3="7.43566"
                           yFract="0.86560302"
                           z3="7.56549"
                           zFract="0.88071684"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.39506"
                           xFract="0.51163948"
                           y3="2.51741"
                           yFract="0.29305774"
                           z3="3.45184"
                           zFract="0.40183698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.12188"
                           xFract="0.01418834"
                           y3="3.22378"
                           yFract="0.37528796"
                           z3="0.5955"
                           zFract="0.06932358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.23757"
                           xFract="0.37689329"
                           y3="1.4692"
                           yFract="0.1710331"
                           z3="1.58884"
                           zFract="0.18496068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.11256"
                           xFract="0.59516537"
                           y3="1.27825"
                           yFract="0.14880415"
                           z3="7.63369"
                           zFract="0.88865617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.32587"
                           xFract="0.9692345"
                           y3="1.3429"
                           yFract="0.15633021"
                           z3="4.2947"
                           zFract="0.49995633"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.4970"
                           xFract="0.75633136"
                           y3="6.84385"
                           yFract="0.796709"
                           z3="2.19164"
                           zFract="0.25513407"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40381"
                           xFract="0.51265809"
                           y3="3.82669"
                           yFract="0.44547416"
                           z3="8.33975"
                           zFract="0.9708503"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.23592"
                           xFract="0.49311361"
                           y3="8.47254"
                           yFract="0.98630871"
                           z3="4.64055"
                           zFract="0.54021756"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.08439"
                           xFract="0.94112323"
                           y3="4.21336"
                           yFract="0.49048735"
                           z3="4.58579"
                           zFract="0.53384281"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.96473"
                           xFract="0.46154373"
                           y3="0.14758"
                           yFract="0.01718014"
                           z3="0.48887"
                           zFract="0.05691053"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.53059"
                           xFract="0.76024165"
                           y3="2.09585"
                           yFract="0.24398293"
                           z3="1.91514"
                           zFract="0.22294604"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13886"
                           xFract="0.71463942"
                           y3="6.42107"
                           yFract="0.74749216"
                           z3="6.93927"
                           zFract="0.80781707"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.54056"
                           xFract="0.29575268"
                           y3="5.78713"
                           yFract="0.67369369"
                           z3="6.71852"
                           zFract="0.78211903"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.6646"
                           xFract="0.89225447"
                           y3="4.32842"
                           yFract="0.50388176"
                           z3="7.98992"
                           zFract="0.93012575"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.71181"
                           xFract="0.19927591"
                           y3="5.9501"
                           yFract="0.69266541"
                           z3="2.13577"
                           zFract="0.24863011"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.19733"
                           xFract="0.13938406"
                           y3="8.2647"
                           yFract="0.96211355"
                           z3="3.9015"
                           zFract="0.45418297"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.11335"
                           xFract="0.24602014"
                           y3="2.37845"
                           yFract="0.27688107"
                           z3="6.85877"
                           zFract="0.79844587"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.11092"
                           xFract="0.01291246"
                           y3="8.49232"
                           yFract="0.98861134"
                           z3="8.53094"
                           zFract="0.99310719"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8451"
                           xFract="0.21479252"
                           y3="2.87289"
                           yFract="0.33444002"
                           z3="1.5239"
                           zFract="0.17740085"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.6585"
                           xFract="0.77513196"
                           y3="1.68591"
                           yFract="0.19626083"
                           z3="5.48393"
                           zFract="0.63839745"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.75423"
                           xFract="0.55345132"
                           y3="4.62898"
                           yFract="0.53887067"
                           z3="4.49876"
                           zFract="0.52371144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11s12;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s1s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.7100"
                           xFract="0.1990652"
                           y3="2.36821"
                           yFract="0.27568901"
                           z3="3.33697"
                           zFract="0.38846468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.64212"
                           xFract="0.65681272"
                           y3="5.37905"
                           yFract="0.62618811"
                           z3="3.08394"
                           zFract="0.35900885"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4833"
                           xFract="0.8711489"
                           y3="5.70323"
                           yFract="0.66392669"
                           z3="0.77043"
                           zFract="0.0896876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.36562"
                           xFract="0.85744949"
                           y3="3.29275"
                           yFract="0.38331693"
                           z3="3.03486"
                           zFract="0.35329533"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.20121"
                           xFract="0.72189773"
                           y3="3.21459"
                           yFract="0.37421813"
                           z3="0.12959"
                           zFract="0.01508588"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15975"
                           xFract="0.94989607"
                           y3="0.80633"
                           yFract="0.09386681"
                           z3="1.58733"
                           zFract="0.18478489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86052"
                           xFract="0.68223719"
                           y3="0.6550"
                           yFract="0.07625012"
                           z3="3.93029"
                           zFract="0.45753449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52186"
                           xFract="0.64281297"
                           y3="8.02682"
                           yFract="0.93442137"
                           z3="1.17319"
                           zFract="0.13657386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92645"
                           xFract="0.92273706"
                           y3="7.94635"
                           yFract="0.92505367"
                           z3="3.26083"
                           zFract="0.37960104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09954"
                           xFract="0.36082489"
                           y3="6.87478"
                           yFract="0.80030963"
                           z3="8.25829"
                           zFract="0.96136735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.48616"
                           xFract="0.17300745"
                           y3="6.97406"
                           yFract="0.81186705"
                           z3="5.27458"
                           zFract="0.61402651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.84185"
                           xFract="0.33082658"
                           y3="4.61271"
                           yFract="0.53697664"
                           z3="4.16194"
                           zFract="0.48450142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.55749"
                           xFract="0.06489875"
                           y3="5.22048"
                           yFract="0.6077286"
                           z3="7.25469"
                           zFract="0.84453587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.73457"
                           xFract="0.78398745"
                           y3="3.27353"
                           yFract="0.38107948"
                           z3="6.44152"
                           zFract="0.7498728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46188"
                           xFract="0.51941815"
                           y3="3.32866"
                           yFract="0.3874973"
                           z3="5.85382"
                           zFract="0.68145723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89982"
                           xFract="0.337575"
                           y3="7.10924"
                           yFract="0.82760368"
                           z3="3.15088"
                           zFract="0.3668015"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.85394"
                           xFract="0.0994092"
                           y3="7.02445"
                           yFract="0.81773308"
                           z3="0.91592"
                           zFract="0.10662444"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44552"
                           xFract="0.40110125"
                           y3="4.09122"
                           yFract="0.47626873"
                           z3="1.66483"
                           zFract="0.19380685"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.57653"
                           xFract="0.06711524"
                           y3="5.09787"
                           yFract="0.59345528"
                           z3="3.2987"
                           zFract="0.38400958"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.1088"
                           xFract="0.59472766"
                           y3="5.70832"
                           yFract="0.66451922"
                           z3="8.39998"
                           zFract="0.97786182"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.08257"
                           xFract="0.82449896"
                           y3="5.79742"
                           yFract="0.67489157"
                           z3="5.3855"
                           zFract="0.62693897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77739"
                           xFract="0.32332263"
                           y3="4.09778"
                           yFract="0.4770324"
                           z3="7.16735"
                           zFract="0.83436841"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.22423"
                           xFract="0.14251555"
                           y3="3.28898"
                           yFract="0.38287805"
                           z3="5.35214"
                           zFract="0.62305546"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.05118"
                           xFract="0.35519518"
                           y3="1.18835"
                           yFract="0.13833867"
                           z3="5.51776"
                           zFract="0.64233568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30906"
                           xFract="0.15239081"
                           y3="1.22509"
                           yFract="0.14261567"
                           z3="8.00917"
                           zFract="0.93236669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41558"
                           xFract="0.63044066"
                           y3="8.09983"
                           yFract="0.94292064"
                           z3="6.04242"
                           zFract="0.70341261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50394"
                           xFract="0.87355166"
                           y3="7.43178"
                           yFract="0.86515134"
                           z3="7.56847"
                           zFract="0.88106375"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.40332"
                           xFract="0.51260104"
                           y3="2.50979"
                           yFract="0.29217067"
                           z3="3.45347"
                           zFract="0.40202673"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.11876"
                           xFract="0.01382514"
                           y3="3.2254"
                           yFract="0.37547655"
                           z3="0.59156"
                           zFract="0.06886492"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.24397"
                           xFract="0.37763833"
                           y3="1.47003"
                           yFract="0.17112972"
                           z3="1.58883"
                           zFract="0.18495951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.10655"
                           xFract="0.59446574"
                           y3="1.27715"
                           yFract="0.1486761"
                           z3="7.63372"
                           zFract="0.88865966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.33103"
                           xFract="0.96983519"
                           y3="1.34587"
                           yFract="0.15667596"
                           z3="4.29409"
                           zFract="0.49988532"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49343"
                           xFract="0.75591576"
                           y3="6.84633"
                           yFract="0.7969977"
                           z3="2.19078"
                           zFract="0.25503396"/>
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                           x3="4.41449"
                           xFract="0.51390137"
                           y3="3.82522"
                           yFract="0.44530304"
                           z3="8.34783"
                           zFract="0.97179092"/>
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                           id="a35"
                           x3="4.23525"
                           xFract="0.49303561"
                           y3="8.47504"
                           yFract="0.98659974"
                           z3="4.63053"
                           zFract="0.53905111"/>
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                           id="a36"
                           x3="8.0775"
                           xFract="0.94032115"
                           y3="4.21538"
                           yFract="0.4907225"
                           z3="4.58752"
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                           z3="0.48575"
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                           xFract="0.7592859"
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                           z3="1.90373"
                           zFract="0.22161778"/>
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                           x3="6.14408"
                           xFract="0.71524709"
                           y3="6.41997"
                           yFract="0.74736411"
                           z3="6.94038"
                           zFract="0.80794629"/>
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                           id="a40"
                           x3="2.53104"
                           xFract="0.29464444"
                           y3="5.79206"
                           yFract="0.6742676"
                           z3="6.73249"
                           zFract="0.78374531"/>
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                           id="a41"
                           x3="7.66146"
                           xFract="0.89188894"
                           y3="4.32787"
                           yFract="0.50381773"
                           z3="7.99092"
                           zFract="0.93024217"/>
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                           id="a42"
                           x3="1.71744"
                           xFract="0.19993131"
                           y3="5.95137"
                           yFract="0.69281326"
                           z3="2.12729"
                           zFract="0.24764293"/>
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                           id="a43"
                           x3="1.19753"
                           xFract="0.13940734"
                           y3="8.2539"
                           yFract="0.9608563"
                           z3="3.90355"
                           zFract="0.45442162"/>
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                           id="a44"
                           x3="2.11561"
                           xFract="0.24628324"
                           y3="2.38569"
                           yFract="0.2777239"
                           z3="6.85972"
                           zFract="0.79855646"/>
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                           x3="0.12019"
                           xFract="0.01399161"
                           y3="8.50387"
                           yFract="0.98995591"
                           z3="8.53606"
                           zFract="0.99370322"/>
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                           id="a46"
                           x3="1.84468"
                           xFract="0.21474362"
                           y3="2.86229"
                           yFract="0.33320605"
                           z3="1.52315"
                           zFract="0.17731355"/>
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                           id="a47"
                           x3="6.67025"
                           xFract="0.7764998"
                           y3="1.68503"
                           yFract="0.19615838"
                           z3="5.47998"
                           zFract="0.63793762"/>
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                           id="a48"
                           x3="4.7609"
                           xFract="0.55422779"
                           y3="4.63212"
                           yFract="0.5392362"
                           z3="4.49708"
                           zFract="0.52351587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.70773"
                           xFract="0.19880095"
                           y3="2.37208"
                           yFract="0.27613952"
                           z3="3.33766"
                           zFract="0.38854501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.64434"
                           xFract="0.65707116"
                           y3="5.37348"
                           yFract="0.6255397"
                           z3="3.08963"
                           zFract="0.35967124"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.48147"
                           xFract="0.87093587"
                           y3="5.70026"
                           yFract="0.66358094"
                           z3="0.77196"
                           zFract="0.08986572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.3596"
                           xFract="0.85674869"
                           y3="3.28693"
                           yFract="0.38263941"
                           z3="3.03638"
                           zFract="0.35347228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.20445"
                           xFract="0.72227491"
                           y3="3.21977"
                           yFract="0.37482115"
                           z3="0.1333"
                           zFract="0.01551777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.1599"
                           xFract="0.94991353"
                           y3="0.80749"
                           yFract="0.09400185"
                           z3="1.58621"
                           zFract="0.18465451"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85098"
                           xFract="0.68112662"
                           y3="0.6578"
                           yFract="0.07657608"
                           z3="3.93243"
                           zFract="0.45778361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52243"
                           xFract="0.64287932"
                           y3="8.03525"
                           yFract="0.93540273"
                           z3="1.17202"
                           zFract="0.13643766"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92747"
                           xFract="0.9228558"
                           y3="7.93606"
                           yFract="0.92385578"
                           z3="3.25123"
                           zFract="0.37848348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09871"
                           xFract="0.36072826"
                           y3="6.87832"
                           yFract="0.80072173"
                           z3="8.26233"
                           zFract="0.96183766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.4946"
                           xFract="0.17398997"
                           y3="6.97749"
                           yFract="0.81226635"
                           z3="5.27953"
                           zFract="0.61460275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.84397"
                           xFract="0.33107337"
                           y3="4.6045"
                           yFract="0.53602089"
                           z3="4.15562"
                           zFract="0.48376569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.5552"
                           xFract="0.06463216"
                           y3="5.22145"
                           yFract="0.60784152"
                           z3="7.2569"
                           zFract="0.84479314"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.72708"
                           xFract="0.78311552"
                           y3="3.26957"
                           yFract="0.38061849"
                           z3="6.44357"
                           zFract="0.75011144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.46076"
                           xFract="0.51928777"
                           y3="3.32588"
                           yFract="0.38717367"
                           z3="5.85859"
                           zFract="0.68201252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89904"
                           xFract="0.3374842"
                           y3="7.11015"
                           yFract="0.82770962"
                           z3="3.15068"
                           zFract="0.36677822"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.85897"
                           xFract="0.09999476"
                           y3="7.01983"
                           yFract="0.81719525"
                           z3="0.91943"
                           zFract="0.10703305"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44803"
                           xFract="0.40139344"
                           y3="4.08783"
                           yFract="0.4758741"
                           z3="1.66102"
                           zFract="0.19336332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.58446"
                           xFract="0.06803839"
                           y3="5.1047"
                           yFract="0.59425037"
                           z3="3.29691"
                           zFract="0.3838012"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.10412"
                           xFract="0.59418285"
                           y3="5.70993"
                           yFract="0.66470665"
                           z3="8.40119"
                           zFract="0.97800268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.07661"
                           xFract="0.82380515"
                           y3="5.79938"
                           yFract="0.67511974"
                           z3="5.38053"
                           zFract="0.6263604"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77866"
                           xFract="0.32347048"
                           y3="4.10055"
                           yFract="0.47735486"
                           z3="7.1701"
                           zFract="0.83468854"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.21795"
                           xFract="0.14178448"
                           y3="3.29387"
                           yFract="0.38344731"
                           z3="5.35213"
                           zFract="0.62305429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.05571"
                           xFract="0.35572253"
                           y3="1.18572"
                           yFract="0.13803251"
                           z3="5.5230"
                           zFract="0.64294568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31028"
                           xFract="0.15253284"
                           y3="1.22851"
                           yFract="0.1430138"
                           z3="8.00192"
                           zFract="0.9315227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40891"
                           xFract="0.62966419"
                           y3="8.1007"
                           yFract="0.94302192"
                           z3="6.03456"
                           zFract="0.70249761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5033"
                           xFract="0.87347715"
                           y3="7.42808"
                           yFract="0.86472061"
                           z3="7.57146"
                           zFract="0.88141182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41149"
                           xFract="0.51355213"
                           y3="2.50237"
                           yFract="0.29130689"
                           z3="3.45509"
                           zFract="0.40221532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.11584"
                           xFract="0.01348521"
                           y3="3.22701"
                           yFract="0.37566398"
                           z3="0.58773"
                           zFract="0.06841906"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25024"
                           xFract="0.37836824"
                           y3="1.47085"
                           yFract="0.17122518"
                           z3="1.58871"
                           zFract="0.18494554"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.10054"
                           xFract="0.5937661"
                           y3="1.27607"
                           yFract="0.14855037"
                           z3="7.63379"
                           zFract="0.88866781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.33616"
                           xFract="0.97043238"
                           y3="1.34883"
                           yFract="0.15702054"
                           z3="4.29367"
                           zFract="0.49983642"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49082"
                           xFract="0.75561193"
                           y3="6.84847"
                           yFract="0.79724682"
                           z3="2.19017"
                           zFract="0.25496294"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42484"
                           xFract="0.51510624"
                           y3="3.82413"
                           yFract="0.44517615"
                           z3="8.35624"
                           zFract="0.97276994"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.23387"
                           xFract="0.49287496"
                           y3="8.4776"
                           yFract="0.98689775"
                           z3="4.62034"
                           zFract="0.53786486"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0708"
                           xFract="0.93954119"
                           y3="4.21767"
                           yFract="0.49098908"
                           z3="4.58912"
                           zFract="0.53423047"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97182"
                           xFract="0.46236909"
                           y3="0.16507"
                           yFract="0.01921619"
                           z3="0.48204"
                           zFract="0.05611543"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.51428"
                           xFract="0.75834296"
                           y3="2.09255"
                           yFract="0.24359877"
                           z3="1.8923"
                           zFract="0.22028718"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14886"
                           xFract="0.71580354"
                           y3="6.41947"
                           yFract="0.7473059"
                           z3="6.94072"
                           zFract="0.80798587"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.52071"
                           xFract="0.2934419"
                           y3="5.7987"
                           yFract="0.67504058"
                           z3="6.74623"
                           zFract="0.78534482"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65861"
                           xFract="0.89155716"
                           y3="4.32708"
                           yFract="0.50372576"
                           z3="7.99169"
                           zFract="0.9303318"/>
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                           id="a42"
                           x3="1.72346"
                           xFract="0.20063211"
                           y3="5.95244"
                           yFract="0.69293782"
                           z3="2.11868"
                           zFract="0.24664062"/>
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                           id="a43"
                           x3="1.19722"
                           xFract="0.13937125"
                           y3="8.24342"
                           yFract="0.9596363"
                           z3="3.90581"
                           zFract="0.45468471"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.11805"
                           xFract="0.24656728"
                           y3="2.39214"
                           yFract="0.27847476"
                           z3="6.86014"
                           zFract="0.79860535"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.12945"
                           xFract="0.01506959"
                           y3="8.51503"
                           yFract="0.99125507"
                           z3="8.54127"
                           zFract="0.99430973"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8442"
                           xFract="0.21468775"
                           y3="2.85171"
                           yFract="0.3319744"
                           z3="1.52215"
                           zFract="0.17719713"/>
                     <atom elementType="O"
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                           x3="6.68207"
                           xFract="0.7778758"
                           y3="1.68392"
                           yFract="0.19602917"
                           z3="5.47581"
                           zFract="0.63745218"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.76735"
                           xFract="0.55497865"
                           y3="4.63502"
                           yFract="0.5395738"
                           z3="4.49534"
                           zFract="0.52331331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;;s13s15;s1s12s22;s15;;;s26;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.70556"
                           xFract="0.19854833"
                           y3="2.3759"
                           yFract="0.27658422"
                           z3="3.33827"
                           zFract="0.38861602"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.64653"
                           xFract="0.6573261"
                           y3="5.36808"
                           yFract="0.62491107"
                           z3="3.09519"
                           zFract="0.36031849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47949"
                           xFract="0.87070537"
                           y3="5.69729"
                           yFract="0.6632352"
                           z3="0.77364"
                           zFract="0.09006129"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.35361"
                           xFract="0.85605138"
                           y3="3.28115"
                           yFract="0.38196654"
                           z3="3.03791"
                           zFract="0.35365039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.20757"
                           xFract="0.72263812"
                           y3="3.2248"
                           yFract="0.3754067"
                           z3="0.13722"
                           zFract="0.01597411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15991"
                           xFract="0.9499147"
                           y3="0.80888"
                           yFract="0.09416366"
                           z3="1.58496"
                           zFract="0.184509"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84157"
                           xFract="0.68003118"
                           y3="0.66063"
                           yFract="0.07690552"
                           z3="3.93446"
                           zFract="0.45801993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52288"
                           xFract="0.64293171"
                           y3="8.04357"
                           yFract="0.93637128"
                           z3="1.17089"
                           zFract="0.13630611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92847"
                           xFract="0.92297221"
                           y3="7.92545"
                           yFract="0.92262065"
                           z3="3.24176"
                           zFract="0.37738106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09786"
                           xFract="0.36062931"
                           y3="6.88202"
                           yFract="0.80115246"
                           z3="8.26631"
                           zFract="0.96230098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.50303"
                           xFract="0.17497133"
                           y3="6.98083"
                           yFract="0.81265517"
                           z3="5.28454"
                           zFract="0.61518598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.84619"
                           xFract="0.33133181"
                           y3="4.5964"
                           yFract="0.53507795"
                           z3="4.14933"
                           zFract="0.48303346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.55309"
                           xFract="0.06438653"
                           y3="5.22252"
                           yFract="0.60796608"
                           z3="7.25906"
                           zFract="0.84504459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.71983"
                           xFract="0.78227153"
                           y3="3.2656"
                           yFract="0.38015633"
                           z3="6.44557"
                           zFract="0.75034427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45973"
                           xFract="0.51916787"
                           y3="3.32303"
                           yFract="0.38684189"
                           z3="5.86324"
                           zFract="0.68255383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89829"
                           xFract="0.33739689"
                           y3="7.11113"
                           yFract="0.8278237"
                           z3="3.15054"
                           zFract="0.36676192"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.86401"
                           xFract="0.10058148"
                           y3="7.0154"
                           yFract="0.81667954"
                           z3="0.9229"
                           zFract="0.107437"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45054"
                           xFract="0.40168564"
                           y3="4.0845"
                           yFract="0.47548644"
                           z3="1.65717"
                           zFract="0.19291514"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.5923"
                           xFract="0.06895106"
                           y3="5.11148"
                           yFract="0.59503965"
                           z3="3.29521"
                           zFract="0.3836033"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0995"
                           xFract="0.59364503"
                           y3="5.71139"
                           yFract="0.66487661"
                           z3="8.40243"
                           zFract="0.97814703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.07075"
                           xFract="0.82312297"
                           y3="5.80123"
                           yFract="0.6753351"
                           z3="5.3756"
                           zFract="0.62578649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77982"
                           xFract="0.32360551"
                           y3="4.10317"
                           yFract="0.47765986"
                           z3="7.17296"
                           zFract="0.83502148"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.21154"
                           xFract="0.14103828"
                           y3="3.29874"
                           yFract="0.38401424"
                           z3="5.35228"
                           zFract="0.62307175"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.06025"
                           xFract="0.35625104"
                           y3="1.18312"
                           yFract="0.13772984"
                           z3="5.5282"
                           zFract="0.64355102"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31146"
                           xFract="0.1526702"
                           y3="1.23185"
                           yFract="0.14340261"
                           z3="7.99467"
                           zFract="0.93067871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40231"
                           xFract="0.62889587"
                           y3="8.10133"
                           yFract="0.94309526"
                           z3="6.02682"
                           zFract="0.70159657"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50277"
                           xFract="0.87341545"
                           y3="7.42456"
                           yFract="0.86431084"
                           z3="7.57448"
                           zFract="0.88176339"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.41957"
                           xFract="0.51449275"
                           y3="2.49511"
                           yFract="0.29046174"
                           z3="3.4567"
                           zFract="0.40240274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.11312"
                           xFract="0.01316857"
                           y3="3.22861"
                           yFract="0.37585024"
                           z3="0.5840"
                           zFract="0.06798484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.25639"
                           xFract="0.37908417"
                           y3="1.47164"
                           yFract="0.17131714"
                           z3="1.58849"
                           zFract="0.18491993"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.09451"
                           xFract="0.59306413"
                           y3="1.2750"
                           yFract="0.14842581"
                           z3="7.63391"
                           zFract="0.88868178"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.34124"
                           xFract="0.97102376"
                           y3="1.35178"
                           yFract="0.15736395"
                           z3="4.29341"
                           zFract="0.49980616"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48913"
                           xFract="0.75541519"
                           y3="6.85025"
                           yFract="0.79745404"
                           z3="2.1898"
                           zFract="0.25491987"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4348"
                           xFract="0.51626571"
                           y3="3.82342"
                           yFract="0.44509349"
                           z3="8.36497"
                           zFract="0.97378622"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.23175"
                           xFract="0.49262817"
                           y3="8.48021"
                           yFract="0.98720159"
                           z3="4.6100"
                           zFract="0.53666116"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.06431"
                           xFract="0.93878567"
                           y3="4.22025"
                           yFract="0.49128943"
                           z3="4.59055"
                           zFract="0.53439694"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97557"
                           xFract="0.46280564"
                           y3="0.17342"
                           yFract="0.02018824"
                           z3="0.4777"
                           zFract="0.0556102"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.50629"
                           xFract="0.75741283"
                           y3="2.09075"
                           yFract="0.24338922"
                           z3="1.88087"
                           zFract="0.21895659"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15315"
                           xFract="0.71630295"
                           y3="6.41953"
                           yFract="0.74731289"
                           z3="6.94028"
                           zFract="0.80793464"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.50958"
                           xFract="0.29214623"
                           y3="5.8070"
                           yFract="0.6760068"
                           z3="6.75974"
                           zFract="0.78691755"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65606"
                           xFract="0.89126031"
                           y3="4.32608"
                           yFract="0.50360935"
                           z3="7.99221"
                           zFract="0.93039234"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.72992"
                           xFract="0.20138414"
                           y3="5.95324"
                           yFract="0.69303095"
                           z3="2.10998"
                           zFract="0.24562783"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.19639"
                           xFract="0.13927463"
                           y3="8.23327"
                           yFract="0.95845471"
                           z3="3.90828"
                           zFract="0.45497225"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12069"
                           xFract="0.24687461"
                           y3="2.39782"
                           yFract="0.27913598"
                           z3="6.86001"
                           zFract="0.79859022"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.13868"
                           xFract="0.01614407"
                           y3="8.52571"
                           yFract="0.99249835"
                           z3="8.54655"
                           zFract="0.99492439"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84367"
                           xFract="0.21462605"
                           y3="2.84117"
                           yFract="0.33074742"
                           z3="1.52089"
                           zFract="0.17705045"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.69398"
                           xFract="0.77926227"
                           y3="1.68258"
                           yFract="0.19587317"
                           z3="5.47141"
                           zFract="0.63693996"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.77353"
                           xFract="0.55569808"
                           y3="4.63764"
                           yFract="0.5398788"
                           z3="4.49362"
                           zFract="0.52311308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.70346"
                           xFract="0.19830387"
                           y3="2.37965"
                           yFract="0.27702077"
                           z3="3.3388"
                           zFract="0.38867772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.6487"
                           xFract="0.65757872"
                           y3="5.36285"
                           yFract="0.62430223"
                           z3="3.10062"
                           zFract="0.36095061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47739"
                           xFract="0.87046091"
                           y3="5.69432"
                           yFract="0.66288945"
                           z3="0.77547"
                           zFract="0.09027432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.34763"
                           xFract="0.85535523"
                           y3="3.27539"
                           yFract="0.38129601"
                           z3="3.03945"
                           zFract="0.35382967"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.21058"
                           xFract="0.72298852"
                           y3="3.22967"
                           yFract="0.37597363"
                           z3="0.14138"
                           zFract="0.01645838"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.1598"
                           xFract="0.94990189"
                           y3="0.81052"
                           yFract="0.09435458"
                           z3="1.58361"
                           zFract="0.18435184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83228"
                           xFract="0.67894971"
                           y3="0.66349"
                           yFract="0.07723846"
                           z3="3.93637"
                           zFract="0.45824227"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52322"
                           xFract="0.64297129"
                           y3="8.05177"
                           yFract="0.93732586"
                           z3="1.16978"
                           zFract="0.1361769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.92945"
                           xFract="0.9230863"
                           y3="7.91453"
                           yFract="0.92134942"
                           z3="3.23242"
                           zFract="0.37629377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09698"
                           xFract="0.36052687"
                           y3="6.88591"
                           yFract="0.8016053"
                           z3="8.27023"
                           zFract="0.96275731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.51146"
                           xFract="0.17595268"
                           y3="6.98408"
                           yFract="0.81303351"
                           z3="5.28963"
                           zFract="0.61577852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.84852"
                           xFract="0.33160305"
                           y3="4.58837"
                           yFract="0.53414316"
                           z3="4.14304"
                           zFract="0.48230123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.55114"
                           xFract="0.06415953"
                           y3="5.22369"
                           yFract="0.60810228"
                           z3="7.26116"
                           zFract="0.84528905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.71282"
                           xFract="0.78145548"
                           y3="3.2616"
                           yFract="0.37969068"
                           z3="6.4475"
                           zFract="0.75056894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45881"
                           xFract="0.51906077"
                           y3="3.32009"
                           yFract="0.38649964"
                           z3="5.86779"
                           zFract="0.68308351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89758"
                           xFract="0.33731424"
                           y3="7.11218"
                           yFract="0.82794594"
                           z3="3.15045"
                           zFract="0.36675144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.86907"
                           xFract="0.10117052"
                           y3="7.01117"
                           yFract="0.81618712"
                           z3="0.92633"
                           zFract="0.1078363"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45303"
                           xFract="0.40197551"
                           y3="4.08122"
                           yFract="0.47510461"
                           z3="1.65326"
                           zFract="0.19245996"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.60007"
                           xFract="0.06985559"
                           y3="5.11822"
                           yFract="0.59582427"
                           z3="3.29359"
                           zFract="0.38341471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.09495"
                           xFract="0.59311535"
                           y3="5.71272"
                           yFract="0.66503144"
                           z3="8.40367"
                           zFract="0.97829138"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.06498"
                           xFract="0.82245127"
                           y3="5.80296"
                           yFract="0.67553649"
                           z3="5.3707"
                           zFract="0.62521607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78087"
                           xFract="0.32372775"
                           y3="4.10566"
                           yFract="0.47794973"
                           z3="7.17593"
                           zFract="0.83536723"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.20499"
                           xFract="0.14027578"
                           y3="3.30361"
                           yFract="0.38458117"
                           z3="5.35258"
                           zFract="0.62310668"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0648"
                           xFract="0.35678072"
                           y3="1.18054"
                           yFract="0.13742949"
                           z3="5.53338"
                           zFract="0.64415404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3126"
                           xFract="0.15280291"
                           y3="1.23513"
                           yFract="0.14378445"
                           z3="7.9874"
                           zFract="0.9298324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.39577"
                           xFract="0.62813453"
                           y3="8.10174"
                           yFract="0.94314299"
                           z3="6.01921"
                           zFract="0.70071068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50237"
                           xFract="0.87336889"
                           y3="7.42124"
                           yFract="0.86392435"
                           z3="7.57755"
                           zFract="0.88212077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.42758"
                           xFract="0.51542521"
                           y3="2.48802"
                           yFract="0.28963638"
                           z3="3.4583"
                           zFract="0.402589"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.11059"
                           xFract="0.01287405"
                           y3="3.23019"
                           yFract="0.37603417"
                           z3="0.58035"
                           zFract="0.06755994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26242"
                           xFract="0.37978614"
                           y3="1.47244"
                           yFract="0.17141027"
                           z3="1.58819"
                           zFract="0.18488501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.08845"
                           xFract="0.59235867"
                           y3="1.27394"
                           yFract="0.14830241"
                           z3="7.63406"
                           zFract="0.88869924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.34631"
                           xFract="0.97161397"
                           y3="1.3547"
                           yFract="0.15770388"
                           z3="4.29332"
                           zFract="0.49979568"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48833"
                           xFract="0.75532206"
                           y3="6.85169"
                           yFract="0.79762167"
                           z3="2.18965"
                           zFract="0.25490241"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.44434"
                           xFract="0.51737628"
                           y3="3.82312"
                           yFract="0.44505857"
                           z3="8.37401"
                           zFract="0.97483859"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.22886"
                           xFract="0.49229174"
                           y3="8.48282"
                           yFract="0.98750543"
                           z3="4.59948"
                           zFract="0.5354365"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.05804"
                           xFract="0.93805577"
                           y3="4.22313"
                           yFract="0.49162469"
                           z3="4.59176"
                           zFract="0.5345378"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97945"
                           xFract="0.46325732"
                           y3="0.18153"
                           yFract="0.02113234"
                           z3="0.47272"
                           zFract="0.05503047"/>
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                           id="a38"
                           x3="6.49843"
                           xFract="0.75649783"
                           y3="2.08886"
                           yFract="0.2431692"
                           z3="1.86947"
                           zFract="0.21762949"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15692"
                           xFract="0.71674183"
                           y3="6.42016"
                           yFract="0.74738623"
                           z3="6.93907"
                           zFract="0.80779378"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.49762"
                           xFract="0.29075394"
                           y3="5.81689"
                           yFract="0.67715812"
                           z3="6.77304"
                           zFract="0.78846583"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65381"
                           xFract="0.89099838"
                           y3="4.32488"
                           yFract="0.50346966"
                           z3="7.99245"
                           zFract="0.93042028"/>
                     <atom elementType="O"
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                           x3="1.73686"
                           xFract="0.20219204"
                           y3="5.95372"
                           yFract="0.69308683"
                           z3="2.10123"
                           zFract="0.24460922"/>
                     <atom elementType="O"
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                           x3="1.19502"
                           xFract="0.13911514"
                           y3="8.22344"
                           yFract="0.95731038"
                           z3="3.91094"
                           zFract="0.45528191"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12352"
                           xFract="0.24720406"
                           y3="2.40273"
                           yFract="0.27970756"
                           z3="6.8593"
                           zFract="0.79850757"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.14783"
                           xFract="0.01720924"
                           y3="8.53582"
                           yFract="0.99367528"
                           z3="8.5519"
                           zFract="0.99554719"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84306"
                           xFract="0.21455504"
                           y3="2.83066"
                           yFract="0.32952392"
                           z3="1.51936"
                           zFract="0.17687234"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.7060"
                           xFract="0.78066155"
                           y3="1.6810"
                           yFract="0.19568924"
                           z3="5.46678"
                           zFract="0.63640097"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.77938"
                           xFract="0.55637909"
                           y3="4.63992"
                           yFract="0.54014422"
                           z3="4.49203"
                           zFract="0.52292799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.70146"
                           xFract="0.19807104"
                           y3="2.38337"
                           yFract="0.27745382"
                           z3="3.33927"
                           zFract="0.38873243"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65087"
                           xFract="0.65783133"
                           y3="5.35779"
                           yFract="0.62371319"
                           z3="3.10591"
                           zFract="0.36156643"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47514"
                           xFract="0.87019898"
                           y3="5.69136"
                           yFract="0.66254487"
                           z3="0.77747"
                           zFract="0.09050715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.34165"
                           xFract="0.85465909"
                           y3="3.26964"
                           yFract="0.38062664"
                           z3="3.04101"
                           zFract="0.35401127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.21348"
                           xFract="0.72332611"
                           y3="3.23439"
                           yFract="0.3765231"
                           z3="0.14578"
                           zFract="0.0169706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15956"
                           xFract="0.94987395"
                           y3="0.81241"
                           yFract="0.0945746"
                           z3="1.58215"
                           zFract="0.18418188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82313"
                           xFract="0.67788453"
                           y3="0.66639"
                           yFract="0.07757606"
                           z3="3.93816"
                           zFract="0.45845065"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52346"
                           xFract="0.64299923"
                           y3="8.05988"
                           yFract="0.93826997"
                           z3="1.16871"
                           zFract="0.13605233"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93041"
                           xFract="0.92319805"
                           y3="7.90328"
                           yFract="0.92003978"
                           z3="3.2232"
                           zFract="0.37522044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09607"
                           xFract="0.36042094"
                           y3="6.8900"
                           yFract="0.80208143"
                           z3="8.2741"
                           zFract="0.96320783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.51991"
                           xFract="0.17693637"
                           y3="6.98724"
                           yFract="0.81340137"
                           z3="5.29483"
                           zFract="0.61638386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.85096"
                           xFract="0.33188709"
                           y3="4.5804"
                           yFract="0.53321535"
                           z3="4.13676"
                           zFract="0.48157016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54935"
                           xFract="0.06395115"
                           y3="5.22497"
                           yFract="0.60825129"
                           z3="7.26322"
                           zFract="0.84552886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.70602"
                           xFract="0.78066388"
                           y3="3.25756"
                           yFract="0.37922037"
                           z3="6.44938"
                           zFract="0.7507878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45797"
                           xFract="0.51896298"
                           y3="3.31709"
                           yFract="0.3861504"
                           z3="5.87222"
                           zFract="0.68359922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8969"
                           xFract="0.33723508"
                           y3="7.1133"
                           yFract="0.82807632"
                           z3="3.15042"
                           zFract="0.36674795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.87413"
                           xFract="0.10175957"
                           y3="7.00714"
                           yFract="0.81571798"
                           z3="0.92969"
                           zFract="0.10822744"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45552"
                           xFract="0.40226537"
                           y3="4.07799"
                           yFract="0.4747286"
                           z3="1.64931"
                           zFract="0.19200013"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.60776"
                           xFract="0.0707508"
                           y3="5.12492"
                           yFract="0.59660423"
                           z3="3.29205"
                           zFract="0.38323544"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.09045"
                           xFract="0.5925915"
                           y3="5.71392"
                           yFract="0.66517113"
                           z3="8.40493"
                           zFract="0.97843806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.05928"
                           xFract="0.82178772"
                           y3="5.8046"
                           yFract="0.67572741"
                           z3="5.36582"
                           zFract="0.62464798"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78183"
                           xFract="0.3238395"
                           y3="4.10805"
                           yFract="0.47822796"
                           z3="7.17903"
                           zFract="0.8357281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.19829"
                           xFract="0.13949581"
                           y3="3.30849"
                           yFract="0.38514926"
                           z3="5.35304"
                           zFract="0.62316023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.06938"
                           xFract="0.35731389"
                           y3="1.17798"
                           yFract="0.13713148"
                           z3="5.53854"
                           zFract="0.64475473"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31372"
                           xFract="0.1529333"
                           y3="1.23836"
                           yFract="0.14416046"
                           z3="7.98009"
                           zFract="0.92898142"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38927"
                           xFract="0.62737785"
                           y3="8.10192"
                           yFract="0.94316394"
                           z3="6.0117"
                           zFract="0.69983642"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50212"
                           xFract="0.87333979"
                           y3="7.41812"
                           yFract="0.86356114"
                           z3="7.58068"
                           zFract="0.88248514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.43553"
                           xFract="0.51635069"
                           y3="2.48109"
                           yFract="0.28882964"
                           z3="3.45988"
                           zFract="0.40277293"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10826"
                           xFract="0.01260281"
                           y3="3.23176"
                           yFract="0.37621693"
                           z3="0.5768"
                           zFract="0.06714667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.26836"
                           xFract="0.38047763"
                           y3="1.47322"
                           yFract="0.17150107"
                           z3="1.5878"
                           zFract="0.18483961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.08234"
                           xFract="0.59164739"
                           y3="1.2729"
                           yFract="0.14818134"
                           z3="7.63426"
                           zFract="0.88872252"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.35135"
                           xFract="0.97220069"
                           y3="1.35759"
                           yFract="0.15804031"
                           z3="4.29338"
                           zFract="0.49980267"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48838"
                           xFract="0.75532788"
                           y3="6.85276"
                           yFract="0.79774623"
                           z3="2.18972"
                           zFract="0.25491056"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.45339"
                           xFract="0.51842981"
                           y3="3.82324"
                           yFract="0.44507254"
                           z3="8.38337"
                           zFract="0.97592821"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.22515"
                           xFract="0.49185985"
                           y3="8.48543"
                           yFract="0.98780926"
                           z3="4.58879"
                           zFract="0.53419205"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.05203"
                           xFract="0.93735613"
                           y3="4.22633"
                           yFract="0.49199721"
                           z3="4.5927"
                           zFract="0.53464722"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.98347"
                           xFract="0.4637253"
                           y3="0.18938"
                           yFract="0.02204618"
                           z3="0.46708"
                           zFract="0.0543739"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.49069"
                           xFract="0.75559679"
                           y3="2.08691"
                           yFract="0.2429422"
                           z3="1.8581"
                           zFract="0.21630588"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16011"
                           xFract="0.71711318"
                           y3="6.42133"
                           yFract="0.74752243"
                           z3="6.93711"
                           zFract="0.80756562"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.48482"
                           xFract="0.28926386"
                           y3="5.82832"
                           yFract="0.67848871"
                           z3="6.78614"
                           zFract="0.78999084"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65188"
                           xFract="0.89077371"
                           y3="4.32351"
                           yFract="0.50331017"
                           z3="7.99237"
                           zFract="0.93041096"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.74435"
                           xFract="0.20306397"
                           y3="5.95382"
                           yFract="0.69309847"
                           z3="2.09248"
                           zFract="0.24359062"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.19311"
                           xFract="0.1388928"
                           y3="8.21392"
                           yFract="0.95620213"
                           z3="3.91377"
                           zFract="0.45561135"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12657"
                           xFract="0.24755912"
                           y3="2.4069"
                           yFract="0.280193"
                           z3="6.8580"
                           zFract="0.79835623"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.15685"
                           xFract="0.01825928"
                           y3="8.54525"
                           yFract="0.99477305"
                           z3="8.5573"
                           zFract="0.99617582"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84237"
                           xFract="0.21447471"
                           y3="2.82018"
                           yFract="0.32830392"
                           z3="1.51755"
                           zFract="0.17666164"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.71816"
                           xFract="0.78207712"
                           y3="1.67919"
                           yFract="0.19547854"
                           z3="5.46189"
                           zFract="0.63583172"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.78484"
                           xFract="0.5570147"
                           y3="4.64181"
                           yFract="0.54036424"
                           z3="4.49065"
                           zFract="0.52276734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;s2;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.69953"
                           xFract="0.19784636"
                           y3="2.38706"
                           yFract="0.27788338"
                           z3="3.33966"
                           zFract="0.38877783"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65305"
                           xFract="0.65808511"
                           y3="5.35291"
                           yFract="0.62314509"
                           z3="3.11106"
                           zFract="0.36216596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47275"
                           xFract="0.86992075"
                           y3="5.68838"
                           yFract="0.66219796"
                           z3="0.77964"
                           zFract="0.09075976"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.33566"
                           xFract="0.85396178"
                           y3="3.26389"
                           yFract="0.37995726"
                           z3="3.04258"
                           zFract="0.35419404"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.21631"
                           xFract="0.72365556"
                           y3="3.23897"
                           yFract="0.37705627"
                           z3="0.15043"
                           zFract="0.01751192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15919"
                           xFract="0.94983088"
                           y3="0.81456"
                           yFract="0.09482488"
                           z3="1.58059"
                           zFract="0.18400027"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81411"
                           xFract="0.67683449"
                           y3="0.66933"
                           yFract="0.07791831"
                           z3="3.93985"
                           zFract="0.45864739"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52361"
                           xFract="0.64301669"
                           y3="8.06791"
                           yFract="0.93920476"
                           z3="1.16767"
                           zFract="0.13593127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93137"
                           xFract="0.92330981"
                           y3="7.89169"
                           yFract="0.91869056"
                           z3="3.21406"
                           zFract="0.37415643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09514"
                           xFract="0.36031267"
                           y3="6.8943"
                           yFract="0.802582"
                           z3="8.27795"
                           zFract="0.96365602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.52841"
                           xFract="0.17792587"
                           y3="6.99032"
                           yFract="0.81375992"
                           z3="5.30014"
                           zFract="0.61700201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.85354"
                           xFract="0.33218744"
                           y3="4.57246"
                           yFract="0.53229104"
                           z3="4.13047"
                           zFract="0.48083792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54771"
                           xFract="0.06376024"
                           y3="5.22636"
                           yFract="0.60841311"
                           z3="7.26524"
                           zFract="0.84576402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.69944"
                           xFract="0.77989788"
                           y3="3.25348"
                           yFract="0.37874541"
                           z3="6.45121"
                           zFract="0.75100083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45723"
                           xFract="0.51887684"
                           y3="3.3140"
                           yFract="0.38579069"
                           z3="5.87656"
                           zFract="0.68410445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89626"
                           xFract="0.33716057"
                           y3="7.11449"
                           yFract="0.82821485"
                           z3="3.15043"
                           zFract="0.36674911"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.87919"
                           xFract="0.10234862"
                           y3="7.00332"
                           yFract="0.81527328"
                           z3="0.93299"
                           zFract="0.1086116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45802"
                           xFract="0.4025564"
                           y3="4.07479"
                           yFract="0.47435608"
                           z3="1.64529"
                           zFract="0.19153216"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.6154"
                           xFract="0.07164019"
                           y3="5.13158"
                           yFract="0.59737954"
                           z3="3.2906"
                           zFract="0.38306664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.08601"
                           xFract="0.59207463"
                           y3="5.71501"
                           yFract="0.66529802"
                           z3="8.4062"
                           zFract="0.97858591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.05364"
                           xFract="0.82113115"
                           y3="5.80614"
                           yFract="0.67590669"
                           z3="5.36094"
                           zFract="0.62407989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78269"
                           xFract="0.32393962"
                           y3="4.11036"
                           yFract="0.47849687"
                           z3="7.18225"
                           zFract="0.83610295"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.19142"
                           xFract="0.13869606"
                           y3="3.3134"
                           yFract="0.38572084"
                           z3="5.35365"
                           zFract="0.62323124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.07399"
                           xFract="0.35785055"
                           y3="1.17543"
                           yFract="0.13683463"
                           z3="5.54369"
                           zFract="0.64535425"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31481"
                           xFract="0.15306019"
                           y3="1.24156"
                           yFract="0.14453298"
                           z3="7.97273"
                           zFract="0.92812463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38279"
                           xFract="0.6266235"
                           y3="8.10187"
                           yFract="0.94315812"
                           z3="6.0043"
                           zFract="0.69897497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50202"
                           xFract="0.87332814"
                           y3="7.41521"
                           yFract="0.86322238"
                           z3="7.5839"
                           zFract="0.88285999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.44343"
                           xFract="0.51727035"
                           y3="2.47432"
                           yFract="0.28804153"
                           z3="3.46146"
                           zFract="0.40295686"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10613"
                           xFract="0.01235485"
                           y3="3.23331"
                           yFract="0.37639737"
                           z3="0.57333"
                           zFract="0.06674272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27421"
                           xFract="0.38115864"
                           y3="1.47401"
                           yFract="0.17159304"
                           z3="1.58733"
                           zFract="0.18478489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.07618"
                           xFract="0.59093029"
                           y3="1.27186"
                           yFract="0.14806027"
                           z3="7.6345"
                           zFract="0.88875046"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.35637"
                           xFract="0.97278508"
                           y3="1.36043"
                           yFract="0.15837092"
                           z3="4.29359"
                           zFract="0.49982711"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48925"
                           xFract="0.75542916"
                           y3="6.85348"
                           yFract="0.79783005"
                           z3="2.18999"
                           zFract="0.25494199"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4619"
                           xFract="0.51942048"
                           y3="3.82379"
                           yFract="0.44513657"
                           z3="8.39303"
                           zFract="0.97705276"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.22059"
                           xFract="0.49132901"
                           y3="8.4880"
                           yFract="0.98810844"
                           z3="4.57791"
                           zFract="0.53292549"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0463"
                           xFract="0.93668909"
                           y3="4.22987"
                           yFract="0.49240931"
                           z3="4.59336"
                           zFract="0.53472406"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.98765"
                           xFract="0.4642119"
                           y3="0.19697"
                           yFract="0.02292975"
                           z3="0.46075"
                           zFract="0.05363701"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.48309"
                           xFract="0.75471206"
                           y3="2.0849"
                           yFract="0.24270821"
                           z3="1.84678"
                           zFract="0.21498809"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16271"
                           xFract="0.71741585"
                           y3="6.42304"
                           yFract="0.74772149"
                           z3="6.93441"
                           zFract="0.8072513"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.47118"
                           xFract="0.28767599"
                           y3="5.84118"
                           yFract="0.67998578"
                           z3="6.79905"
                           zFract="0.79149372"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65027"
                           xFract="0.89058628"
                           y3="4.32199"
                           yFract="0.50313322"
                           z3="7.99197"
                           zFract="0.9303644"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.75243"
                           xFract="0.20400458"
                           y3="5.95348"
                           yFract="0.69305889"
                           z3="2.08378"
                           zFract="0.24257783"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.19063"
                           xFract="0.13860409"
                           y3="8.20469"
                           yFract="0.95512765"
                           z3="3.91675"
                           zFract="0.45595826"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12982"
                           xFract="0.24793746"
                           y3="2.41035"
                           yFract="0.28059463"
                           z3="6.85606"
                           zFract="0.79813039"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.16573"
                           xFract="0.01929303"
                           y3="8.55395"
                           yFract="0.99578584"
                           z3="8.56273"
                           zFract="0.99680794"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.84159"
                           xFract="0.21438391"
                           y3="2.80972"
                           yFract="0.32708625"
                           z3="1.51546"
                           zFract="0.17641833"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.73047"
                           xFract="0.78351016"
                           y3="1.67714"
                           yFract="0.19523989"
                           z3="5.45674"
                           zFract="0.63523219"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.78987"
                           xFract="0.55760026"
                           y3="4.64326"
                           yFract="0.54053304"
                           z3="4.48957"
                           zFract="0.52264161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;s2;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.69767"
                           xFract="0.19762984"
                           y3="2.39073"
                           yFract="0.27831061"
                           z3="3.33998"
                           zFract="0.38881508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65527"
                           xFract="0.65834355"
                           y3="5.34821"
                           yFract="0.62259796"
                           z3="3.11607"
                           zFract="0.36274918"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.47022"
                           xFract="0.86962623"
                           y3="5.6854"
                           yFract="0.66185105"
                           z3="0.78198"
                           zFract="0.09103217"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.32964"
                           xFract="0.85326098"
                           y3="3.25812"
                           yFract="0.37928557"
                           z3="3.04417"
                           zFract="0.35437913"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.21906"
                           xFract="0.72397569"
                           y3="3.24341"
                           yFract="0.37757314"
                           z3="0.15535"
                           zFract="0.01808467"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15867"
                           xFract="0.94977035"
                           y3="0.81696"
                           yFract="0.09510427"
                           z3="1.57893"
                           zFract="0.18380703"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80522"
                           xFract="0.67579959"
                           y3="0.67231"
                           yFract="0.07826522"
                           z3="3.94144"
                           zFract="0.45883249"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52368"
                           xFract="0.64302484"
                           y3="8.07586"
                           yFract="0.94013024"
                           z3="1.16666"
                           zFract="0.13581369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93232"
                           xFract="0.9234204"
                           y3="7.87975"
                           yFract="0.9173006"
                           z3="3.20501"
                           zFract="0.3731029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09418"
                           xFract="0.36020092"
                           y3="6.89884"
                           yFract="0.80311051"
                           z3="8.28177"
                           zFract="0.96410071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.53697"
                           xFract="0.17892236"
                           y3="6.99333"
                           yFract="0.81411032"
                           z3="5.30558"
                           zFract="0.6176353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.85625"
                           xFract="0.33250291"
                           y3="4.56454"
                           yFract="0.53136905"
                           z3="4.12415"
                           zFract="0.48010219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54621"
                           xFract="0.06358562"
                           y3="5.22786"
                           yFract="0.60858772"
                           z3="7.26723"
                           zFract="0.84599568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.69304"
                           xFract="0.77915284"
                           y3="3.24933"
                           yFract="0.3782623"
                           z3="6.45298"
                           zFract="0.75120688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45656"
                           xFract="0.51879884"
                           y3="3.31083"
                           yFract="0.38542166"
                           z3="5.88078"
                           zFract="0.68459571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89564"
                           xFract="0.3370884"
                           y3="7.11576"
                           yFract="0.82836269"
                           z3="3.15051"
                           zFract="0.36675843"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.88425"
                           xFract="0.10293766"
                           y3="6.99973"
                           yFract="0.81485536"
                           z3="0.93622"
                           zFract="0.10898762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46051"
                           xFract="0.40284627"
                           y3="4.0716"
                           yFract="0.47398472"
                           z3="1.6412"
                           zFract="0.19105603"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.62299"
                           xFract="0.07252376"
                           y3="5.13823"
                           yFract="0.59815368"
                           z3="3.28924"
                           zFract="0.38290832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.08161"
                           xFract="0.59156241"
                           y3="5.71598"
                           yFract="0.66541094"
                           z3="8.40748"
                           zFract="0.97873492"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.04805"
                           xFract="0.82048041"
                           y3="5.80758"
                           yFract="0.67607432"
                           z3="5.35606"
                           zFract="0.62351179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78347"
                           xFract="0.32403042"
                           y3="4.11263"
                           yFract="0.47876112"
                           z3="7.18561"
                           zFract="0.8364941"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.18437"
                           xFract="0.13787535"
                           y3="3.31834"
                           yFract="0.38629592"
                           z3="5.35442"
                           zFract="0.62332088"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.07865"
                           xFract="0.35839303"
                           y3="1.1729"
                           yFract="0.1365401"
                           z3="5.54886"
                           zFract="0.6459561"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31588"
                           xFract="0.15318475"
                           y3="1.24472"
                           yFract="0.14490084"
                           z3="7.96529"
                           zFract="0.92725852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37632"
                           xFract="0.62587031"
                           y3="8.10157"
                           yFract="0.9431232"
                           z3="5.99698"
                           zFract="0.69812283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5021"
                           xFract="0.87333746"
                           y3="7.41251"
                           yFract="0.86290807"
                           z3="7.58722"
                           zFract="0.88324648"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.4513"
                           xFract="0.51818651"
                           y3="2.46769"
                           yFract="0.28726971"
                           z3="3.46303"
                           zFract="0.40313963"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10419"
                           xFract="0.01212901"
                           y3="3.23485"
                           yFract="0.37657665"
                           z3="0.56994"
                           zFract="0.06634808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.27999"
                           xFract="0.3818315"
                           y3="1.47481"
                           yFract="0.17168617"
                           z3="1.58679"
                           zFract="0.18472203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.06996"
                           xFract="0.59020621"
                           y3="1.27085"
                           yFract="0.1479427"
                           z3="7.63476"
                           zFract="0.88878073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.3614"
                           xFract="0.97337063"
                           y3="1.36321"
                           yFract="0.15869455"
                           z3="4.29394"
                           zFract="0.49986786"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.4909"
                           xFract="0.75562124"
                           y3="6.85386"
                           yFract="0.79787428"
                           z3="2.19044"
                           zFract="0.25499438"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.46983"
                           xFract="0.52034363"
                           y3="3.82478"
                           yFract="0.44525182"
                           z3="8.4030"
                           zFract="0.97821339"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.21514"
                           xFract="0.49069456"
                           y3="8.4905"
                           yFract="0.98839947"
                           z3="4.56685"
                           zFract="0.53163796"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.04085"
                           xFract="0.93605464"
                           y3="4.23375"
                           yFract="0.49286099"
                           z3="4.59368"
                           zFract="0.53476131"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.99197"
                           xFract="0.4647148"
                           y3="0.20431"
                           yFract="0.02378422"
                           z3="0.45373"
                           zFract="0.0528198"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.47562"
                           xFract="0.75384246"
                           y3="2.08283"
                           yFract="0.24246724"
                           z3="1.83554"
                           zFract="0.21367961"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16467"
                           xFract="0.71764402"
                           y3="6.42528"
                           yFract="0.74798226"
                           z3="6.93098"
                           zFract="0.80685201"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.45668"
                           xFract="0.28598801"
                           y3="5.8554"
                           yFract="0.68164116"
                           z3="6.81179"
                           zFract="0.79297681"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64899"
                           xFract="0.89043728"
                           y3="4.32035"
                           yFract="0.50294231"
                           z3="7.9912"
                           zFract="0.93027476"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.76117"
                           xFract="0.20502202"
                           y3="5.95266"
                           yFract="0.69296343"
                           z3="2.07516"
                           zFract="0.24157435"/>
                     <atom elementType="O"
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                           x3="1.18756"
                           xFract="0.13824671"
                           y3="8.19576"
                           yFract="0.95408808"
                           z3="3.91987"
                           zFract="0.45632147"/>
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                           id="a44"
                           x3="2.1333"
                           xFract="0.24834257"
                           y3="2.41309"
                           yFract="0.2809136"
                           z3="6.85347"
                           zFract="0.79782888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.17444"
                           xFract="0.02030698"
                           y3="8.56185"
                           yFract="0.9967055"
                           z3="8.56821"
                           zFract="0.99744588"/>
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                           id="a46"
                           x3="1.84072"
                           xFract="0.21428263"
                           y3="2.79928"
                           yFract="0.3258709"
                           z3="1.51308"
                           zFract="0.17614127"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.74297"
                           xFract="0.78496531"
                           y3="1.67486"
                           yFract="0.19497447"
                           z3="5.45132"
                           zFract="0.63460124"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.79441"
                           xFract="0.55812877"
                           y3="4.64423"
                           yFract="0.54064596"
                           z3="4.48888"
                           zFract="0.52256129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a32" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;s2;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6959"
                           xFract="0.19742379"
                           y3="2.39439"
                           yFract="0.27873668"
                           z3="3.34022"
                           zFract="0.38884302"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65753"
                           xFract="0.65860664"
                           y3="5.34369"
                           yFract="0.62207177"
                           z3="3.12091"
                           zFract="0.36331262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46754"
                           xFract="0.86931425"
                           y3="5.68241"
                           yFract="0.66150298"
                           z3="0.7845"
                           zFract="0.09132553"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.32358"
                           xFract="0.85255552"
                           y3="3.25232"
                           yFract="0.37861037"
                           z3="3.04577"
                           zFract="0.35456539"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.22176"
                           xFract="0.72429001"
                           y3="3.24773"
                           yFract="0.37807604"
                           z3="0.16055"
                           zFract="0.01869001"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15802"
                           xFract="0.94969468"
                           y3="0.81963"
                           yFract="0.09541509"
                           z3="1.57718"
                           zFract="0.18360331"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79646"
                           xFract="0.67477981"
                           y3="0.67533"
                           yFract="0.07861679"
                           z3="3.94293"
                           zFract="0.45900594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52368"
                           xFract="0.64302484"
                           y3="8.08375"
                           yFract="0.94104873"
                           z3="1.1657"
                           zFract="0.13570193"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93328"
                           xFract="0.92353216"
                           y3="7.86744"
                           yFract="0.91586756"
                           z3="3.19602"
                           zFract="0.37205636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0932"
                           xFract="0.36008683"
                           y3="6.90362"
                           yFract="0.80366697"
                           z3="8.2856"
                           zFract="0.96454657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.5456"
                           xFract="0.179927"
                           y3="6.99626"
                           yFract="0.81445141"
                           z3="5.31118"
                           zFract="0.6182872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.85911"
                           xFract="0.33283585"
                           y3="4.55661"
                           yFract="0.5304459"
                           z3="4.11781"
                           zFract="0.47936414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54485"
                           xFract="0.0634273"
                           y3="5.22947"
                           yFract="0.60877515"
                           z3="7.2692"
                           zFract="0.84622501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.68683"
                           xFract="0.77842992"
                           y3="3.2451"
                           yFract="0.37776988"
                           z3="6.45471"
                           zFract="0.75140828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45596"
                           xFract="0.51872899"
                           y3="3.30758"
                           yFract="0.38504332"
                           z3="5.88491"
                           zFract="0.68507649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89506"
                           xFract="0.33702088"
                           y3="7.11712"
                           yFract="0.82852101"
                           z3="3.15063"
                           zFract="0.3667724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.88931"
                           xFract="0.10352671"
                           y3="6.99636"
                           yFract="0.81446305"
                           z3="0.93936"
                           zFract="0.10935315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46302"
                           xFract="0.40313847"
                           y3="4.06843"
                           yFract="0.4736157"
                           z3="1.63703"
                           zFract="0.19057059"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.63053"
                           xFract="0.07340151"
                           y3="5.14486"
                           yFract="0.59892549"
                           z3="3.28795"
                           zFract="0.38275815"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.07725"
                           xFract="0.59105485"
                           y3="5.71686"
                           yFract="0.66551339"
                           z3="8.40877"
                           zFract="0.97888509"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.04249"
                           xFract="0.81983316"
                           y3="5.80893"
                           yFract="0.67623148"
                           z3="5.35117"
                           zFract="0.62294254"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78416"
                           xFract="0.32411074"
                           y3="4.11489"
                           yFract="0.47902422"
                           z3="7.18909"
                           zFract="0.83689921"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.17713"
                           xFract="0.13703253"
                           y3="3.32334"
                           yFract="0.38687798"
                           z3="5.35534"
                           zFract="0.62342798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.08335"
                           xFract="0.35894017"
                           y3="1.17038"
                           yFract="0.13624674"
                           z3="5.55404"
                           zFract="0.64655912"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31694"
                           xFract="0.15330814"
                           y3="1.24788"
                           yFract="0.1452687"
                           z3="7.95777"
                           zFract="0.9263831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36985"
                           xFract="0.62511712"
                           y3="8.10104"
                           yFract="0.9430615"
                           z3="5.98973"
                           zFract="0.69727884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50236"
                           xFract="0.87336773"
                           y3="7.41003"
                           yFract="0.86261937"
                           z3="7.59065"
                           zFract="0.88364578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.45915"
                           xFract="0.51910035"
                           y3="2.46121"
                           yFract="0.28651536"
                           z3="3.46459"
                           zFract="0.40332123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10246"
                           xFract="0.01192761"
                           y3="3.23637"
                           yFract="0.3767536"
                           z3="0.56663"
                           zFract="0.06596276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2857"
                           xFract="0.38249622"
                           y3="1.47561"
                           yFract="0.1717793"
                           z3="1.58618"
                           zFract="0.18465102"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.06365"
                           xFract="0.58947164"
                           y3="1.26984"
                           yFract="0.14782512"
                           z3="7.63506"
                           zFract="0.88881565"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.36643"
                           xFract="0.97395619"
                           y3="1.36593"
                           yFract="0.15901119"
                           z3="4.29442"
                           zFract="0.49992373"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49329"
                           xFract="0.75589947"
                           y3="6.85389"
                           yFract="0.79787778"
                           z3="2.19106"
                           zFract="0.25506655"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.47713"
                           xFract="0.52119344"
                           y3="3.82623"
                           yFract="0.44542061"
                           z3="8.41329"
                           zFract="0.97941127"/>
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                           id="a35"
                           x3="4.20876"
                           xFract="0.48995185"
                           y3="8.49291"
                           yFract="0.98868003"
                           z3="4.55559"
                           zFract="0.53032716"/>
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                           id="a36"
                           x3="8.03571"
                           xFract="0.93545628"
                           y3="4.23799"
                           yFract="0.49335458"
                           z3="4.59365"
                           zFract="0.53475782"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.99644"
                           xFract="0.46523517"
                           y3="0.21139"
                           yFract="0.02460842"
                           z3="0.4460"
                           zFract="0.05191993"/>
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                           id="a38"
                           x3="6.4683"
                           xFract="0.75299032"
                           y3="2.0807"
                           yFract="0.24221928"
                           z3="1.82439"
                           zFract="0.21238162"/>
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                           x3="6.16596"
                           xFract="0.7177942"
                           y3="6.42805"
                           yFract="0.74830472"
                           z3="6.92682"
                           zFract="0.80636773"/>
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                           id="a40"
                           x3="2.4413"
                           xFract="0.28419759"
                           y3="5.87086"
                           yFract="0.6834409"
                           z3="6.82437"
                           zFract="0.79444128"/>
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                           xFract="0.89032552"
                           y3="4.3186"
                           yFract="0.50273859"
                           z3="7.99005"
                           zFract="0.93014089"/>
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                           xFract="0.20612096"
                           y3="5.95128"
                           yFract="0.69280278"
                           z3="2.06668"
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                           id="a43"
                           x3="1.18389"
                           xFract="0.13781947"
                           y3="8.18711"
                           yFract="0.95308112"
                           z3="3.92312"
                           zFract="0.45669981"/>
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                           id="a44"
                           x3="2.13702"
                           xFract="0.24877562"
                           y3="2.41515"
                           yFract="0.28115341"
                           z3="6.85019"
                           zFract="0.79744705"/>
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                           xFract="0.02129998"
                           y3="8.56886"
                           yFract="0.99752155"
                           z3="8.57371"
                           zFract="0.99808615"/>
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                           x3="1.83973"
                           xFract="0.21416738"
                           y3="2.78885"
                           yFract="0.32465672"
                           z3="1.51039"
                           zFract="0.17582812"/>
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                           x3="6.75566"
                           xFract="0.78644259"
                           y3="1.67236"
                           yFract="0.19468344"
                           z3="5.44562"
                           zFract="0.63393769"/>
                     <atom elementType="O"
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                           x3="4.79841"
                           xFract="0.55859442"
                           y3="4.64466"
                           yFract="0.54069601"
                           z3="4.48865"
                           zFract="0.52253451"/>
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                     <bond atomRefs2="a13 a22" order="S"/>
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                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;s2;;;;;;;;s1;;;s12s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4s7;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.69419"
                           xFract="0.19722472"
                           y3="2.39806"
                           yFract="0.27916392"
                           z3="3.34038"
                           zFract="0.38886165"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65985"
                           xFract="0.65887672"
                           y3="5.33934"
                           yFract="0.62156538"
                           z3="3.12558"
                           zFract="0.36385627"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4647"
                           xFract="0.86898363"
                           y3="5.6794"
                           yFract="0.66115258"
                           z3="0.7872"
                           zFract="0.09163984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.31746"
                           xFract="0.85184307"
                           y3="3.24648"
                           yFract="0.37793052"
                           z3="3.04738"
                           zFract="0.35475282"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.22441"
                           xFract="0.7245985"
                           y3="3.25191"
                           yFract="0.37856264"
                           z3="0.16604"
                           zFract="0.01932911"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15722"
                           xFract="0.94960155"
                           y3="0.82257"
                           yFract="0.09575735"
                           z3="1.57534"
                           zFract="0.18338911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78783"
                           xFract="0.67377517"
                           y3="0.6784"
                           yFract="0.07897417"
                           z3="3.94433"
                           zFract="0.45916892"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52362"
                           xFract="0.64301785"
                           y3="8.09159"
                           yFract="0.9419614"
                           z3="1.16478"
                           zFract="0.13559483"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93425"
                           xFract="0.92364508"
                           y3="7.85475"
                           yFract="0.91439029"
                           z3="3.18708"
                           zFract="0.37101563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09219"
                           xFract="0.35996926"
                           y3="6.90866"
                           yFract="0.80425368"
                           z3="8.28944"
                           zFract="0.9649936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.55434"
                           xFract="0.18094445"
                           y3="6.99913"
                           yFract="0.81478551"
                           z3="5.31694"
                           zFract="0.61895774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.86214"
                           xFract="0.33318858"
                           y3="4.54866"
                           yFract="0.52952042"
                           z3="4.11142"
                           zFract="0.47862027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54362"
                           xFract="0.06328411"
                           y3="5.2312"
                           yFract="0.60897654"
                           z3="7.27115"
                           zFract="0.84645201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.6808"
                           xFract="0.77772795"
                           y3="3.24077"
                           yFract="0.37726581"
                           z3="6.45638"
                           zFract="0.75160268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45544"
                           xFract="0.51866846"
                           y3="3.30423"
                           yFract="0.38465334"
                           z3="5.88894"
                           zFract="0.68554563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89452"
                           xFract="0.33695802"
                           y3="7.11856"
                           yFract="0.82868865"
                           z3="3.15081"
                           zFract="0.36679335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.89435"
                           xFract="0.10411343"
                           y3="6.99323"
                           yFract="0.81409868"
                           z3="0.94241"
                           zFract="0.10970821"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46554"
                           xFract="0.40343182"
                           y3="4.06526"
                           yFract="0.47324667"
                           z3="1.63278"
                           zFract="0.19007584"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.63805"
                           xFract="0.07427693"
                           y3="5.15149"
                           yFract="0.59969731"
                           z3="3.28675"
                           zFract="0.38261845"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.07294"
                           xFract="0.59055311"
                           y3="5.71763"
                           yFract="0.66560302"
                           z3="8.41006"
                           zFract="0.97903526"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.03696"
                           xFract="0.81918939"
                           y3="5.81018"
                           yFract="0.67637699"
                           z3="5.34625"
                           zFract="0.62236979"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78476"
                           xFract="0.32418059"
                           y3="4.11716"
                           yFract="0.47928847"
                           z3="7.19271"
                           zFract="0.83732063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16968"
                           xFract="0.13616525"
                           y3="3.32839"
                           yFract="0.38746586"
                           z3="5.35643"
                           zFract="0.62355487"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0881"
                           xFract="0.35949313"
                           y3="1.16786"
                           yFract="0.13595338"
                           z3="5.55925"
                           zFract="0.64716563"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31799"
                           xFract="0.15343038"
                           y3="1.25102"
                           yFract="0.14563424"
                           z3="7.95014"
                           zFract="0.92549487"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36335"
                           xFract="0.62436044"
                           y3="8.10026"
                           yFract="0.9429707"
                           z3="5.98254"
                           zFract="0.69644183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5028"
                           xFract="0.87341895"
                           y3="7.40777"
                           yFract="0.86235628"
                           z3="7.59421"
                           zFract="0.8840602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.46697"
                           xFract="0.52001069"
                           y3="2.45487"
                           yFract="0.28577731"
                           z3="3.46614"
                           zFract="0.40350167"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10092"
                           xFract="0.01174834"
                           y3="3.23787"
                           yFract="0.37692821"
                           z3="0.56339"
                           zFract="0.06558558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.29137"
                           xFract="0.38315628"
                           y3="1.47643"
                           yFract="0.17187476"
                           z3="1.5855"
                           zFract="0.18457186"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.05726"
                           xFract="0.58872777"
                           y3="1.26885"
                           yFract="0.14770987"
                           z3="7.63539"
                           zFract="0.88885407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.37147"
                           xFract="0.97454291"
                           y3="1.36857"
                           yFract="0.15931852"
                           z3="4.29503"
                           zFract="0.49999475"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49639"
                           xFract="0.75626034"
                           y3="6.85359"
                           yFract="0.79784285"
                           z3="2.19182"
                           zFract="0.25515502"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.48373"
                           xFract="0.52196177"
                           y3="3.82816"
                           yFract="0.44564529"
                           z3="8.42389"
                           zFract="0.98064524"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.20143"
                           xFract="0.48909855"
                           y3="8.4952"
                           yFract="0.98894661"
                           z3="4.54414"
                           zFract="0.52899424"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.03089"
                           xFract="0.93489517"
                           y3="4.24261"
                           yFract="0.49389241"
                           z3="4.59323"
                           zFract="0.53470892"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.00105"
                           xFract="0.46577183"
                           y3="0.21822"
                           yFract="0.02540351"
                           z3="0.43753"
                           zFract="0.05093392"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.46113"
                           xFract="0.75215564"
                           y3="2.07852"
                           yFract="0.2419655"
                           z3="1.81335"
                           zFract="0.21109642"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16655"
                           xFract="0.71786288"
                           y3="6.43136"
                           yFract="0.74869005"
                           z3="6.92195"
                           zFract="0.8058008"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.42504"
                           xFract="0.28230472"
                           y3="5.88746"
                           yFract="0.68537334"
                           z3="6.83679"
                           zFract="0.79588712"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64739"
                           xFract="0.89025102"
                           y3="4.31677"
                           yFract="0.50252555"
                           z3="7.98849"
                           zFract="0.92995928"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.78082"
                           xFract="0.20730953"
                           y3="5.94931"
                           yFract="0.69257345"
                           z3="2.05838"
                           zFract="0.23962095"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.17959"
                           xFract="0.1373189"
                           y3="8.17875"
                           yFract="0.95210791"
                           z3="3.92647"
                           zFract="0.45708979"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14099"
                           xFract="0.24923778"
                           y3="2.41655"
                           yFract="0.28131638"
                           z3="6.8462"
                           zFract="0.79698257"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.19129"
                           xFract="0.02226853"
                           y3="8.57495"
                           yFract="0.9982305"
                           z3="8.57924"
                           zFract="0.99872991"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83862"
                           xFract="0.21403816"
                           y3="2.77843"
                           yFract="0.3234437"
                           z3="1.50739"
                           zFract="0.17547889"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.76857"
                           xFract="0.78794547"
                           y3="1.66965"
                           yFract="0.19436796"
                           z3="5.43962"
                           zFract="0.63323921"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80182"
                           xFract="0.55899139"
                           y3="4.64452"
                           yFract="0.54067972"
                           z3="4.48896"
                           zFract="0.5225706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.69256"
                           xFract="0.19703497"
                           y3="2.40174"
                           yFract="0.27959231"
                           z3="3.34046"
                           zFract="0.38887096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66225"
                           xFract="0.65915611"
                           y3="5.33518"
                           yFract="0.6210811"
                           z3="3.13008"
                           zFract="0.36438012"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.46171"
                           xFract="0.86863556"
                           y3="5.67637"
                           yFract="0.66079985"
                           z3="0.79009"
                           zFract="0.09197627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.31127"
                           xFract="0.85112248"
                           y3="3.24059"
                           yFract="0.37724486"
                           z3="3.04901"
                           zFract="0.35494257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.22703"
                           xFract="0.7249035"
                           y3="3.25597"
                           yFract="0.37903528"
                           z3="0.17182"
                           zFract="0.02000198"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15626"
                           xFract="0.94948979"
                           y3="0.82579"
                           yFract="0.09613219"
                           z3="1.57341"
                           zFract="0.18316443"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77934"
                           xFract="0.67278683"
                           y3="0.6815"
                           yFract="0.07933505"
                           z3="3.94565"
                           zFract="0.45932258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52351"
                           xFract="0.64300505"
                           y3="8.09937"
                           yFract="0.94286709"
                           z3="1.16391"
                           zFract="0.13549356"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93524"
                           xFract="0.92376032"
                           y3="7.84167"
                           yFract="0.91286762"
                           z3="3.17818"
                           zFract="0.36997956"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09117"
                           xFract="0.35985052"
                           y3="6.9140"
                           yFract="0.80487533"
                           z3="8.2933"
                           zFract="0.96544295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.56319"
                           xFract="0.1819747"
                           y3="7.00195"
                           yFract="0.8151138"
                           z3="5.32289"
                           zFract="0.61965039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.86533"
                           xFract="0.33355994"
                           y3="4.54067"
                           yFract="0.52859029"
                           z3="4.10498"
                           zFract="0.47787057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54252"
                           xFract="0.06315605"
                           y3="5.23305"
                           yFract="0.6091919"
                           z3="7.2731"
                           zFract="0.84667902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.67492"
                           xFract="0.77704345"
                           y3="3.23634"
                           yFract="0.3767501"
                           z3="6.45801"
                           zFract="0.75179244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45497"
                           xFract="0.51861374"
                           y3="3.3008"
                           yFract="0.38425405"
                           z3="5.89287"
                           zFract="0.68600313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89401"
                           xFract="0.33689865"
                           y3="7.12009"
                           yFract="0.82886676"
                           z3="3.15103"
                           zFract="0.36681896"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.89937"
                           xFract="0.10469782"
                           y3="6.99035"
                           yFract="0.81376341"
                           z3="0.94536"
                           zFract="0.11005163"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46807"
                           xFract="0.40372635"
                           y3="4.06208"
                           yFract="0.47287648"
                           z3="1.62843"
                           zFract="0.18956944"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.64554"
                           xFract="0.07514886"
                           y3="5.15813"
                           yFract="0.60047029"
                           z3="3.28562"
                           zFract="0.38248691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.06866"
                           xFract="0.59005487"
                           y3="5.71832"
                           yFract="0.66568335"
                           z3="8.41135"
                           zFract="0.97918543"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.03143"
                           xFract="0.81854563"
                           y3="5.81135"
                           yFract="0.67651319"
                           z3="5.3413"
                           zFract="0.62179355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78528"
                           xFract="0.32424113"
                           y3="4.11949"
                           yFract="0.47955971"
                           z3="7.19647"
                           zFract="0.83775834"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.16201"
                           xFract="0.13527237"
                           y3="3.33352"
                           yFract="0.38806306"
                           z3="5.35767"
                           zFract="0.62369922"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.09292"
                           xFract="0.36005424"
                           y3="1.16534"
                           yFract="0.13566002"
                           z3="5.5645"
                           zFract="0.64777679"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31903"
                           xFract="0.15355145"
                           y3="1.25416"
                           yFract="0.14599977"
                           z3="7.94239"
                           zFract="0.92459267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35682"
                           xFract="0.62360027"
                           y3="8.09924"
                           yFract="0.94285196"
                           z3="5.97539"
                           zFract="0.69560948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50345"
                           xFract="0.87349461"
                           y3="7.40573"
                           yFract="0.8621188"
                           z3="7.59791"
                           zFract="0.88449093"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.47479"
                           xFract="0.52092104"
                           y3="2.44869"
                           yFract="0.28505788"
                           z3="3.46768"
                           zFract="0.40368095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0996"
                           xFract="0.01159467"
                           y3="3.23935"
                           yFract="0.3771005"
                           z3="0.56022"
                           zFract="0.06521655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.2970"
                           xFract="0.38381168"
                           y3="1.47725"
                           yFract="0.17197022"
                           z3="1.58476"
                           zFract="0.18448571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.05077"
                           xFract="0.58797225"
                           y3="1.26788"
                           yFract="0.14759695"
                           z3="7.63574"
                           zFract="0.88889481"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.37654"
                           xFract="0.97513312"
                           y3="1.37114"
                           yFract="0.1596177"
                           z3="4.29576"
                           zFract="0.50007973"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50014"
                           xFract="0.75669689"
                           y3="6.85296"
                           yFract="0.79776951"
                           z3="2.19269"
                           zFract="0.2552563"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.48961"
                           xFract="0.52264627"
                           y3="3.83059"
                           yFract="0.44592817"
                           z3="8.4348"
                           zFract="0.9819153"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.19312"
                           xFract="0.48813116"
                           y3="8.49734"
                           yFract="0.98919573"
                           z3="4.53249"
                           zFract="0.52763803"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0264"
                           xFract="0.93437248"
                           y3="4.24761"
                           yFract="0.49447447"
                           z3="4.5924"
                           zFract="0.5346123"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0058"
                           xFract="0.46632479"
                           y3="0.22479"
                           yFract="0.02616834"
                           z3="0.42833"
                           zFract="0.04986292"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.45411"
                           xFract="0.75133843"
                           y3="2.07628"
                           yFract="0.24170474"
                           z3="1.80244"
                           zFract="0.20982636"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16642"
                           xFract="0.71784774"
                           y3="6.43522"
                           yFract="0.7491394"
                           z3="6.91639"
                           zFract="0.80515355"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.40789"
                           xFract="0.28030825"
                           y3="5.90509"
                           yFract="0.68742569"
                           z3="6.84905"
                           zFract="0.79731434"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64709"
                           xFract="0.89021609"
                           y3="4.31488"
                           yFract="0.50230553"
                           z3="7.98649"
                           zFract="0.92972646"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.79184"
                           xFract="0.20859239"
                           y3="5.94668"
                           yFract="0.69226728"
                           z3="2.0503"
                           zFract="0.23868034"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.17465"
                           xFract="0.13674382"
                           y3="8.17065"
                           yFract="0.95116497"
                           z3="3.92993"
                           zFract="0.45749258"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14521"
                           xFract="0.24972904"
                           y3="2.41734"
                           yFract="0.28140835"
                           z3="6.84145"
                           zFract="0.79642961"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.1994"
                           xFract="0.02321263"
                           y3="8.58006"
                           yFract="0.99882537"
                           z3="8.58479"
                           zFract="0.999376"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83738"
                           xFract="0.21389381"
                           y3="2.7680"
                           yFract="0.32222952"
                           z3="1.50408"
                           zFract="0.17509356"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.7817"
                           xFract="0.78947397"
                           y3="1.66672"
                           yFract="0.19402687"
                           z3="5.43333"
                           zFract="0.63250698"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80459"
                           xFract="0.55931385"
                           y3="4.64376"
                           yFract="0.54059124"
                           z3="4.48988"
                           zFract="0.5226777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O0O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6910"
                           xFract="0.19685337"
                           y3="2.40544"
                           yFract="0.28002304"
                           z3="3.34046"
                           zFract="0.38887096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66474"
                           xFract="0.65944597"
                           y3="5.3312"
                           yFract="0.62061778"
                           z3="3.1344"
                           zFract="0.36488302"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45856"
                           xFract="0.86826886"
                           y3="5.67332"
                           yFract="0.66044479"
                           z3="0.79317"
                           zFract="0.09233482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.3050"
                           xFract="0.85039257"
                           y3="3.23463"
                           yFract="0.37655104"
                           z3="3.05065"
                           zFract="0.35513348"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.22963"
                           xFract="0.72520617"
                           y3="3.25991"
                           yFract="0.37949394"
                           z3="0.17792"
                           zFract="0.02071209"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15515"
                           xFract="0.94936058"
                           y3="0.82931"
                           yFract="0.09654197"
                           z3="1.57141"
                           zFract="0.18293161"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77099"
                           xFract="0.67181479"
                           y3="0.68465"
                           yFract="0.07970175"
                           z3="3.94688"
                           zFract="0.45946577"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52336"
                           xFract="0.64298759"
                           y3="8.10712"
                           yFract="0.94376929"
                           z3="1.16309"
                           zFract="0.1353981"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93626"
                           xFract="0.92387907"
                           y3="7.82818"
                           yFract="0.91129721"
                           z3="3.16931"
                           zFract="0.36894698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09012"
                           xFract="0.35972828"
                           y3="6.91963"
                           yFract="0.80553073"
                           z3="8.2972"
                           zFract="0.96589696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.57216"
                           xFract="0.18301892"
                           y3="7.00471"
                           yFract="0.81543509"
                           z3="5.32903"
                           zFract="0.62036517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8687"
                           xFract="0.33395225"
                           y3="4.53263"
                           yFract="0.52765433"
                           z3="4.09848"
                           zFract="0.47711389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54153"
                           xFract="0.06304081"
                           y3="5.23502"
                           yFract="0.60942124"
                           z3="7.27505"
                           zFract="0.84690602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.66921"
                           xFract="0.77637873"
                           y3="3.23177"
                           yFract="0.3762181"
                           z3="6.45959"
                           zFract="0.75197637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45457"
                           xFract="0.51856718"
                           y3="3.29726"
                           yFract="0.38384195"
                           z3="5.89671"
                           zFract="0.68645016"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89353"
                           xFract="0.33684277"
                           y3="7.12171"
                           yFract="0.82905535"
                           z3="3.15132"
                           zFract="0.36685272"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.90438"
                           xFract="0.10528105"
                           y3="6.98771"
                           yFract="0.81345608"
                           z3="0.94821"
                           zFract="0.1103834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47061"
                           xFract="0.40402204"
                           y3="4.05889"
                           yFract="0.47250512"
                           z3="1.6240"
                           zFract="0.18905374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.65303"
                           xFract="0.07602079"
                           y3="5.16478"
                           yFract="0.60124443"
                           z3="3.28458"
                           zFract="0.38236584"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.06441"
                           xFract="0.58956012"
                           y3="5.71892"
                           yFract="0.6657532"
                           z3="8.41264"
                           zFract="0.9793356"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.02591"
                           xFract="0.81790304"
                           y3="5.81242"
                           yFract="0.67663776"
                           z3="5.33631"
                           zFract="0.62121265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78571"
                           xFract="0.32429118"
                           y3="4.12189"
                           yFract="0.4798391"
                           z3="7.20038"
                           zFract="0.83821351"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.15411"
                           xFract="0.13435271"
                           y3="3.33874"
                           yFract="0.38867073"
                           z3="5.35908"
                           zFract="0.62386336"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0978"
                           xFract="0.36062233"
                           y3="1.16282"
                           yFract="0.13536667"
                           z3="5.5698"
                           zFract="0.64839378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32007"
                           xFract="0.15367252"
                           y3="1.2573"
                           yFract="0.14636531"
                           z3="7.93451"
                           zFract="0.92367534"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35023"
                           xFract="0.62283311"
                           y3="8.09796"
                           yFract="0.94270295"
                           z3="5.96829"
                           zFract="0.69478296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50429"
                           xFract="0.8735924"
                           y3="7.40391"
                           yFract="0.86190692"
                           z3="7.60175"
                           zFract="0.88493795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.48259"
                           xFract="0.52182906"
                           y3="2.44265"
                           yFract="0.28435475"
                           z3="3.4692"
                           zFract="0.40385789"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09848"
                           xFract="0.01146429"
                           y3="3.24081"
                           yFract="0.37727047"
                           z3="0.55713"
                           zFract="0.06485684"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3026"
                           xFract="0.38446359"
                           y3="1.47809"
                           yFract="0.172068"
                           z3="1.58394"
                           zFract="0.18439026"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.04417"
                           xFract="0.58720393"
                           y3="1.26692"
                           yFract="0.1474852"
                           z3="7.6361"
                           zFract="0.88893672"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.38164"
                           xFract="0.97572682"
                           y3="1.3736"
                           yFract="0.15990407"
                           z3="4.29661"
                           zFract="0.50017868"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.5045"
                           xFract="0.75720445"
                           y3="6.8520"
                           yFract="0.79765776"
                           z3="2.19365"
                           zFract="0.25536806"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.49471"
                           xFract="0.52323997"
                           y3="3.83354"
                           yFract="0.44627159"
                           z3="8.44604"
                           zFract="0.98322378"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.18381"
                           xFract="0.48704736"
                           y3="8.4993"
                           yFract="0.9894239"
                           z3="4.52063"
                           zFract="0.52625738"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.02227"
                           xFract="0.9338917"
                           y3="4.25301"
                           yFract="0.4951031"
                           z3="4.59112"
                           zFract="0.53446329"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.01066"
                           xFract="0.46689055"
                           y3="0.23111"
                           yFract="0.02690407"
                           z3="0.41838"
                           zFract="0.04870462"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.44725"
                           xFract="0.75053984"
                           y3="2.07397"
                           yFract="0.24143582"
                           z3="1.79168"
                           zFract="0.20857377"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16556"
                           xFract="0.71774763"
                           y3="6.43963"
                           yFract="0.74965278"
                           z3="6.91014"
                           zFract="0.80442597"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.38984"
                           xFract="0.27820701"
                           y3="5.92362"
                           yFract="0.68958281"
                           z3="6.86117"
                           zFract="0.79872526"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64711"
                           xFract="0.89021842"
                           y3="4.31296"
                           yFract="0.50208202"
                           z3="7.98404"
                           zFract="0.92944125"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.80373"
                           xFract="0.20997654"
                           y3="5.94335"
                           yFract="0.69187963"
                           z3="2.04247"
                           zFract="0.23776883"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.16903"
                           xFract="0.13608959"
                           y3="8.16282"
                           yFract="0.95025346"
                           z3="3.93347"
                           zFract="0.45790468"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.14971"
                           xFract="0.2502529"
                           y3="2.41753"
                           yFract="0.28143047"
                           z3="6.83592"
                           zFract="0.79578585"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.2073"
                           xFract="0.02413229"
                           y3="8.58415"
                           yFract="0.99930149"
                           z3="0.0002"
                           zFract="0.00002328"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83599"
                           xFract="0.213732"
                           y3="2.75757"
                           yFract="0.32101534"
                           z3="1.50046"
                           zFract="0.17467215"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.79507"
                           xFract="0.7910304"
                           y3="1.6636"
                           yFract="0.19366367"
                           z3="5.42675"
                           zFract="0.63174099"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80668"
                           xFract="0.55955715"
                           y3="4.64235"
                           yFract="0.5404271"
                           z3="4.49147"
                           zFract="0.5228628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68951"
                           xFract="0.19667991"
                           y3="2.40918"
                           yFract="0.28045842"
                           z3="3.34037"
                           zFract="0.38886048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66733"
                           xFract="0.65974748"
                           y3="5.3274"
                           yFract="0.62017541"
                           z3="3.13854"
                           zFract="0.36536497"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45525"
                           xFract="0.86788354"
                           y3="5.67024"
                           yFract="0.66008624"
                           z3="0.79645"
                           zFract="0.09271666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.29864"
                           xFract="0.84965219"
                           y3="3.22859"
                           yFract="0.37584791"
                           z3="3.0523"
                           zFract="0.35532557"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.23222"
                           xFract="0.72550768"
                           y3="3.26373"
                           yFract="0.37993864"
                           z3="0.18433"
                           zFract="0.0214583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15388"
                           xFract="0.94921273"
                           y3="0.83311"
                           yFract="0.09698433"
                           z3="1.56933"
                           zFract="0.18268947"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76279"
                           xFract="0.67086021"
                           y3="0.68782"
                           yFract="0.08007078"
                           z3="3.94805"
                           zFract="0.45960197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52318"
                           xFract="0.64296663"
                           y3="8.11482"
                           yFract="0.94466566"
                           z3="1.16233"
                           zFract="0.13530962"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93732"
                           xFract="0.92400246"
                           y3="7.81428"
                           yFract="0.90967908"
                           z3="3.16045"
                           zFract="0.36791557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08906"
                           xFract="0.35960489"
                           y3="6.92559"
                           yFract="0.80622455"
                           z3="8.30114"
                           zFract="0.96635562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.58128"
                           xFract="0.1840806"
                           y3="7.00743"
                           yFract="0.81575174"
                           z3="5.33539"
                           zFract="0.62110555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.87225"
                           xFract="0.33436551"
                           y3="4.52452"
                           yFract="0.52671023"
                           z3="4.09192"
                           zFract="0.47635022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.54065"
                           xFract="0.06293836"
                           y3="5.23712"
                           yFract="0.6096657"
                           z3="7.2770"
                           zFract="0.84713303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.66366"
                           xFract="0.77573265"
                           y3="3.22707"
                           yFract="0.37567096"
                           z3="6.46113"
                           zFract="0.75215564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45421"
                           xFract="0.51852527"
                           y3="3.29362"
                           yFract="0.38341821"
                           z3="5.90046"
                           zFract="0.6868867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89309"
                           xFract="0.33679155"
                           y3="7.12343"
                           yFract="0.82925557"
                           z3="3.15165"
                           zFract="0.36689114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.90936"
                           xFract="0.10586078"
                           y3="6.98533"
                           yFract="0.81317902"
                           z3="0.95097"
                           zFract="0.1107047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47317"
                           xFract="0.40432005"
                           y3="4.05568"
                           yFract="0.47213144"
                           z3="1.61947"
                           zFract="0.18852639"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.66051"
                           xFract="0.07689155"
                           y3="5.17145"
                           yFract="0.6020209"
                           z3="3.28361"
                           zFract="0.38225292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0602"
                           xFract="0.58907002"
                           y3="5.71944"
                           yFract="0.66581373"
                           z3="8.41393"
                           zFract="0.97948578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.02038"
                           xFract="0.81725928"
                           y3="5.81341"
                           yFract="0.676753"
                           z3="5.33127"
                           zFract="0.62062593"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78606"
                           xFract="0.32433193"
                           y3="4.1244"
                           yFract="0.4801313"
                           z3="7.20443"
                           zFract="0.83868498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.14597"
                           xFract="0.13340512"
                           y3="3.34405"
                           yFract="0.38928888"
                           z3="5.36065"
                           zFract="0.62404613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.10276"
                           xFract="0.36119973"
                           y3="1.16029"
                           yFract="0.13507214"
                           z3="5.57515"
                           zFract="0.64901659"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32109"
                           xFract="0.15379126"
                           y3="1.26044"
                           yFract="0.14673084"
                           z3="7.92649"
                           zFract="0.92274172"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34358"
                           xFract="0.62205897"
                           y3="8.09643"
                           yFract="0.94252484"
                           z3="5.9612"
                           zFract="0.69395759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50534"
                           xFract="0.87371463"
                           y3="7.40231"
                           yFract="0.86172066"
                           z3="7.60575"
                           zFract="0.8854036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49039"
                           xFract="0.52273707"
                           y3="2.43678"
                           yFract="0.28367141"
                           z3="3.4707"
                           zFract="0.40403251"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09759"
                           xFract="0.01136069"
                           y3="3.24225"
                           yFract="0.3774381"
                           z3="0.5541"
                           zFract="0.06450411"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.30818"
                           xFract="0.38511317"
                           y3="1.47894"
                           yFract="0.17216695"
                           z3="1.58306"
                           zFract="0.18428781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.03745"
                           xFract="0.58642164"
                           y3="1.26599"
                           yFract="0.14737693"
                           z3="7.63647"
                           zFract="0.88897979"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.38679"
                           xFract="0.97632634"
                           y3="1.37596"
                           yFract="0.1601788"
                           z3="4.29758"
                           zFract="0.5002916"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50944"
                           xFract="0.75777953"
                           y3="6.85073"
                           yFract="0.79750991"
                           z3="2.19466"
                           zFract="0.25548564"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4990"
                           xFract="0.52373938"
                           y3="3.83702"
                           yFract="0.4466767"
                           z3="8.45759"
                           zFract="0.98456834"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1735"
                           xFract="0.48584715"
                           y3="8.50106"
                           yFract="0.98962879"
                           z3="4.50857"
                           zFract="0.52485345"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.01851"
                           xFract="0.93345398"
                           y3="4.25881"
                           yFract="0.49577829"
                           z3="4.58937"
                           zFract="0.53425957"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.01562"
                           xFract="0.46746796"
                           y3="0.23716"
                           yFract="0.02760836"
                           z3="0.40771"
                           zFract="0.0474625"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.44057"
                           xFract="0.7497622"
                           y3="2.07159"
                           yFract="0.24115876"
                           z3="1.78111"
                           zFract="0.20734329"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16393"
                           xFract="0.71755788"
                           y3="6.44462"
                           yFract="0.75023367"
                           z3="6.90323"
                           zFract="0.80362156"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.37089"
                           xFract="0.27600099"
                           y3="5.94295"
                           yFract="0.69183307"
                           z3="6.87311"
                           zFract="0.80011522"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64745"
                           xFract="0.890258"
                           y3="4.31103"
                           yFract="0.50185734"
                           z3="7.9811"
                           zFract="0.929099"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.81651"
                           xFract="0.21146429"
                           y3="5.93929"
                           yFract="0.691407"
                           z3="2.03493"
                           zFract="0.23689108"/>
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                           id="a43"
                           x3="1.16272"
                           xFract="0.13535502"
                           y3="8.15525"
                           yFract="0.94937222"
                           z3="3.93708"
                           zFract="0.45832493"/>
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                           id="a44"
                           x3="2.15449"
                           xFract="0.25080935"
                           y3="2.41717"
                           yFract="0.28138856"
                           z3="6.82958"
                           zFract="0.79504779"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.21499"
                           xFract="0.0250275"
                           y3="8.58719"
                           yFract="0.99965539"
                           z3="0.00576"
                           zFract="0.00067054"/>
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                           id="a46"
                           x3="1.83444"
                           xFract="0.21355156"
                           y3="2.74713"
                           yFract="0.31979999"
                           z3="1.49651"
                           zFract="0.17421232"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.80866"
                           xFract="0.79261244"
                           y3="1.66029"
                           yFract="0.19327834"
                           z3="5.41986"
                           zFract="0.6309389"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80806"
                           xFract="0.5597178"
                           y3="4.64027"
                           yFract="0.54018496"
                           z3="4.49376"
                           zFract="0.52312938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68809"
                           xFract="0.19651461"
                           y3="2.41295"
                           yFract="0.2808973"
                           z3="3.3402"
                           zFract="0.38884069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67003"
                           xFract="0.66006179"
                           y3="5.3238"
                           yFract="0.61975633"
                           z3="3.14248"
                           zFract="0.36582364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.45177"
                           xFract="0.86747842"
                           y3="5.66712"
                           yFract="0.65972303"
                           z3="0.79992"
                           zFract="0.09312061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.29218"
                           xFract="0.84890017"
                           y3="3.22248"
                           yFract="0.37513663"
                           z3="3.05396"
                           zFract="0.35551881"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.23481"
                           xFract="0.72580919"
                           y3="3.26745"
                           yFract="0.38037169"
                           z3="0.19108"
                           zFract="0.02224408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15243"
                           xFract="0.94904393"
                           y3="0.83721"
                           yFract="0.09746162"
                           z3="1.56717"
                           zFract="0.18243802"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75475"
                           xFract="0.66992425"
                           y3="0.69102"
                           yFract="0.0804433"
                           z3="3.94916"
                           zFract="0.45973119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52298"
                           xFract="0.64294335"
                           y3="8.12247"
                           yFract="0.94555622"
                           z3="1.16164"
                           zFract="0.1352293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93844"
                           xFract="0.92413284"
                           y3="7.79996"
                           yFract="0.90801206"
                           z3="3.1516"
                           zFract="0.36688532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0880"
                           xFract="0.35948149"
                           y3="6.93189"
                           yFract="0.80695794"
                           z3="8.30515"
                           zFract="0.96682243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.59054"
                           xFract="0.18515858"
                           y3="7.01011"
                           yFract="0.81606372"
                           z3="5.34196"
                           zFract="0.62187038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.8760"
                           xFract="0.33480206"
                           y3="4.51633"
                           yFract="0.52575681"
                           z3="4.08528"
                           zFract="0.47557725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53988"
                           xFract="0.06284873"
                           y3="5.23935"
                           yFract="0.6099253"
                           z3="7.27897"
                           zFract="0.84736236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.65826"
                           xFract="0.77510402"
                           y3="3.22222"
                           yFract="0.37510636"
                           z3="6.46262"
                           zFract="0.7523291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4539"
                           xFract="0.51848918"
                           y3="3.28988"
                           yFract="0.38298282"
                           z3="5.90411"
                           zFract="0.68731161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89269"
                           xFract="0.33674498"
                           y3="7.12525"
                           yFract="0.82946745"
                           z3="3.15204"
                           zFract="0.36693654"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.91432"
                           xFract="0.10643818"
                           y3="6.9832"
                           yFract="0.81293106"
                           z3="0.95362"
                           zFract="0.11101319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47574"
                           xFract="0.40461923"
                           y3="4.05245"
                           yFract="0.47175543"
                           z3="1.61484"
                           zFract="0.1879874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.66799"
                           xFract="0.07776232"
                           y3="5.17815"
                           yFract="0.60280086"
                           z3="3.28271"
                           zFract="0.38214815"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.05603"
                           xFract="0.58858458"
                           y3="5.71989"
                           yFract="0.66586612"
                           z3="8.4152"
                           zFract="0.97963362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.01484"
                           xFract="0.81661435"
                           y3="5.81431"
                           yFract="0.67685778"
                           z3="5.32617"
                           zFract="0.62003223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78631"
                           xFract="0.32436103"
                           y3="4.12703"
                           yFract="0.48043746"
                           z3="7.20863"
                           zFract="0.83917391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.13758"
                           xFract="0.13242842"
                           y3="3.34946"
                           yFract="0.38991867"
                           z3="5.36239"
                           zFract="0.62424868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1078"
                           xFract="0.36178645"
                           y3="1.15776"
                           yFract="0.13477762"
                           z3="5.58056"
                           zFract="0.64964638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32211"
                           xFract="0.15391"
                           y3="1.26358"
                           yFract="0.14709638"
                           z3="7.91832"
                           zFract="0.92179063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33686"
                           xFract="0.62127668"
                           y3="8.09463"
                           yFract="0.9423153"
                           z3="5.95414"
                           zFract="0.69313572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5066"
                           xFract="0.87386131"
                           y3="7.40094"
                           yFract="0.86156118"
                           z3="7.6099"
                           zFract="0.88588671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.49817"
                           xFract="0.52364276"
                           y3="2.43109"
                           yFract="0.28300902"
                           z3="3.47219"
                           zFract="0.40420597"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09692"
                           xFract="0.01128269"
                           y3="3.24366"
                           yFract="0.37760224"
                           z3="0.55114"
                           zFract="0.06415953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31376"
                           xFract="0.38576275"
                           y3="1.4798"
                           yFract="0.17226707"
                           z3="1.58212"
                           zFract="0.18417838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.03063"
                           xFract="0.58562771"
                           y3="1.26509"
                           yFract="0.14727216"
                           z3="7.63684"
                           zFract="0.88902286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.39198"
                           xFract="0.97693052"
                           y3="1.37821"
                           yFract="0.16044073"
                           z3="4.29866"
                           zFract="0.50041732"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51488"
                           xFract="0.75841281"
                           y3="6.84915"
                           yFract="0.79732598"
                           z3="2.19571"
                           zFract="0.25560787"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.50242"
                           xFract="0.52413751"
                           y3="3.84106"
                           yFract="0.44714701"
                           z3="8.46943"
                           zFract="0.98594666"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16217"
                           xFract="0.48452819"
                           y3="8.50258"
                           yFract="0.98980573"
                           z3="4.49631"
                           zFract="0.52342623"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.01514"
                           xFract="0.93306168"
                           y3="4.26502"
                           yFract="0.49650121"
                           z3="4.58713"
                           zFract="0.53399881"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.02065"
                           xFract="0.46805351"
                           y3="0.24294"
                           yFract="0.02828123"
                           z3="0.39631"
                           zFract="0.0461354"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.43407"
                           xFract="0.74900552"
                           y3="2.06913"
                           yFract="0.24087239"
                           z3="1.77076"
                           zFract="0.20613842"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16155"
                           xFract="0.71728082"
                           y3="6.45021"
                           yFract="0.75088442"
                           z3="6.89569"
                           zFract="0.80274382"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.35106"
                           xFract="0.27369253"
                           y3="5.96296"
                           yFract="0.69416248"
                           z3="6.88488"
                           zFract="0.8014854"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.6481"
                           xFract="0.89033367"
                           y3="4.3091"
                           yFract="0.50163267"
                           z3="7.97766"
                           zFract="0.92869854"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.83023"
                           xFract="0.21306146"
                           y3="5.93445"
                           yFract="0.69084356"
                           z3="2.02771"
                           zFract="0.23605059"/>
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                           id="a43"
                           x3="1.1557"
                           xFract="0.13453781"
                           y3="8.14794"
                           yFract="0.94852124"
                           z3="3.94075"
                           zFract="0.45875216"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15956"
                           xFract="0.25139956"
                           y3="2.41629"
                           yFract="0.28128612"
                           z3="6.82239"
                           zFract="0.79421079"/>
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                           id="a45"
                           x3="0.22246"
                           xFract="0.0258971"
                           y3="8.58914"
                           yFract="0.99988239"
                           z3="0.01132"
                           zFract="0.00131779"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8327"
                           xFract="0.213349"
                           y3="2.73668"
                           yFract="0.31858348"
                           z3="1.49225"
                           zFract="0.1737164"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.82247"
                           xFract="0.7942201"
                           y3="1.65681"
                           yFract="0.19287323"
                           z3="5.41268"
                           zFract="0.63010306"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.8087"
                           xFract="0.5597923"
                           y3="4.63748"
                           yFract="0.53986017"
                           z3="4.4968"
                           zFract="0.52348328"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a23" order="S"/>
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                     <bond atomRefs2="a12 a23" order="S"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68674"
                           xFract="0.19635745"
                           y3="2.41677"
                           yFract="0.28134199"
                           z3="3.33992"
                           zFract="0.3888081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67285"
                           xFract="0.66039008"
                           y3="5.32038"
                           yFract="0.6193582"
                           z3="3.14624"
                           zFract="0.36626135"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.44813"
                           xFract="0.86705468"
                           y3="5.66397"
                           yFract="0.65935634"
                           z3="0.80359"
                           zFract="0.09354784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.28561"
                           xFract="0.84813534"
                           y3="3.21628"
                           yFract="0.37441487"
                           z3="3.05563"
                           zFract="0.35571322"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2374"
                           xFract="0.7261107"
                           y3="3.27105"
                           yFract="0.38079078"
                           z3="0.19815"
                           zFract="0.02306712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.15082"
                           xFract="0.94885651"
                           y3="0.84161"
                           yFract="0.09797384"
                           z3="1.56495"
                           zFract="0.18217958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74687"
                           xFract="0.66900692"
                           y3="0.69422"
                           yFract="0.08081582"
                           z3="3.95021"
                           zFract="0.45985342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52278"
                           xFract="0.64292007"
                           y3="8.13009"
                           yFract="0.94644328"
                           z3="1.16102"
                           zFract="0.13515712"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.93961"
                           xFract="0.92426905"
                           y3="7.78522"
                           yFract="0.90629614"
                           z3="3.14277"
                           zFract="0.36585739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08693"
                           xFract="0.35935693"
                           y3="6.93854"
                           yFract="0.80773209"
                           z3="8.30923"
                           zFract="0.9672974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.59994"
                           xFract="0.18625285"
                           y3="7.01277"
                           yFract="0.81637338"
                           z3="5.34875"
                           zFract="0.62266082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.87995"
                           xFract="0.33526189"
                           y3="4.50806"
                           yFract="0.52479408"
                           z3="4.07858"
                           zFract="0.47479728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53922"
                           xFract="0.06277189"
                           y3="5.24171"
                           yFract="0.61020004"
                           z3="7.28095"
                           zFract="0.84759286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.65302"
                           xFract="0.77449402"
                           y3="3.21721"
                           yFract="0.37452313"
                           z3="6.46406"
                           zFract="0.75249673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45362"
                           xFract="0.51845659"
                           y3="3.28602"
                           yFract="0.38253347"
                           z3="5.90767"
                           zFract="0.68772604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89232"
                           xFract="0.33670191"
                           y3="7.12718"
                           yFract="0.82969212"
                           z3="3.15249"
                           zFract="0.36698892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.91925"
                           xFract="0.1070121"
                           y3="6.98134"
                           yFract="0.81271454"
                           z3="0.95616"
                           zFract="0.11130888"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47833"
                           xFract="0.40492074"
                           y3="4.04918"
                           yFract="0.47137476"
                           z3="1.61012"
                           zFract="0.18743793"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.67549"
                           xFract="0.07863541"
                           y3="5.18488"
                           yFract="0.60358432"
                           z3="3.28189"
                           zFract="0.38205269"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.05189"
                           xFract="0.58810263"
                           y3="5.72027"
                           yFract="0.66591035"
                           z3="8.41645"
                           zFract="0.97977913"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.00928"
                           xFract="0.8159671"
                           y3="5.81511"
                           yFract="0.67695091"
                           z3="5.32102"
                           zFract="0.6194327"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78648"
                           xFract="0.32438082"
                           y3="4.12982"
                           yFract="0.48076225"
                           z3="7.21299"
                           zFract="0.83968147"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12893"
                           xFract="0.13142145"
                           y3="3.35498"
                           yFract="0.39056127"
                           z3="5.36429"
                           zFract="0.62446987"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.11292"
                           xFract="0.36238248"
                           y3="1.15521"
                           yFract="0.13448077"
                           z3="5.58603"
                           zFract="0.65028315"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32311"
                           xFract="0.15402641"
                           y3="1.26673"
                           yFract="0.14746308"
                           z3="7.91001"
                           zFract="0.92082324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33004"
                           xFract="0.62048274"
                           y3="8.09257"
                           yFract="0.94207549"
                           z3="5.94709"
                           zFract="0.69231501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50806"
                           xFract="0.87403128"
                           y3="7.39979"
                           yFract="0.86142731"
                           z3="7.61422"
                           zFract="0.88638962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.50593"
                           xFract="0.52454612"
                           y3="2.42559"
                           yFract="0.28236875"
                           z3="3.47365"
                           zFract="0.40437593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09648"
                           xFract="0.01123147"
                           y3="3.24505"
                           yFract="0.37776406"
                           z3="0.54826"
                           zFract="0.06382426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31932"
                           xFract="0.38641"
                           y3="1.48067"
                           yFract="0.17236835"
                           z3="1.58111"
                           zFract="0.18406081"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.02369"
                           xFract="0.5848198"
                           y3="1.26421"
                           yFract="0.14716972"
                           z3="7.6372"
                           zFract="0.88906477"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.39724"
                           xFract="0.97754285"
                           y3="1.38032"
                           yFract="0.16068636"
                           z3="4.29984"
                           zFract="0.50055469"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.52077"
                           xFract="0.75909848"
                           y3="6.84726"
                           yFract="0.79710596"
                           z3="2.19674"
                           zFract="0.25572777"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.50496"
                           xFract="0.5244332"
                           y3="3.84565"
                           yFract="0.44768134"
                           z3="8.48157"
                           zFract="0.98735991"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.14983"
                           xFract="0.48309167"
                           y3="8.50386"
                           yFract="0.98995474"
                           z3="4.48384"
                           zFract="0.52197457"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.01217"
                           xFract="0.93271593"
                           y3="4.27164"
                           yFract="0.49727186"
                           z3="4.58437"
                           zFract="0.53367751"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.02573"
                           xFract="0.46864489"
                           y3="0.24843"
                           yFract="0.02892033"
                           z3="0.38423"
                           zFract="0.04472914"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.42777"
                           xFract="0.74827213"
                           y3="2.06656"
                           yFract="0.24057321"
                           z3="1.76064"
                           zFract="0.20496033"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15841"
                           xFract="0.71691528"
                           y3="6.45643"
                           yFract="0.7516085"
                           z3="6.88755"
                           zFract="0.80179622"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.33037"
                           xFract="0.27128396"
                           y3="5.98353"
                           yFract="0.69655708"
                           z3="6.89646"
                           zFract="0.80283345"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64905"
                           xFract="0.89044426"
                           y3="4.30721"
                           yFract="0.50141265"
                           z3="7.97371"
                           zFract="0.92823871"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.8449"
                           xFract="0.21476923"
                           y3="5.92883"
                           yFract="0.69018932"
                           z3="2.02082"
                           zFract="0.2352485"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.14795"
                           xFract="0.13363561"
                           y3="8.1409"
                           yFract="0.9477017"
                           z3="3.94446"
                           zFract="0.45918405"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.16493"
                           xFract="0.25202469"
                           y3="2.41495"
                           yFract="0.28113012"
                           z3="6.81435"
                           zFract="0.79327483"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.22972"
                           xFract="0.02674226"
                           y3="8.5900"
                           yFract="0.99998251"
                           z3="0.01685"
                           zFract="0.00196155"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.83076"
                           xFract="0.21312316"
                           y3="2.72622"
                           yFract="0.31736581"
                           z3="1.48767"
                           zFract="0.17318323"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.83647"
                           xFract="0.79584987"
                           y3="1.65319"
                           yFract="0.19245181"
                           z3="5.40523"
                           zFract="0.62923579"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80859"
                           xFract="0.5597795"
                           y3="4.63398"
                           yFract="0.53945273"
                           z3="4.50059"
                           zFract="0.52392448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68546"
                           xFract="0.19620844"
                           y3="2.42064"
                           yFract="0.28179251"
                           z3="3.33954"
                           zFract="0.38876386"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67577"
                           xFract="0.66073"
                           y3="5.31714"
                           yFract="0.61898102"
                           z3="3.14979"
                           zFract="0.36667461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.44433"
                           xFract="0.86661231"
                           y3="5.66079"
                           yFract="0.65898614"
                           z3="0.80745"
                           zFract="0.09399719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.27893"
                           xFract="0.8473577"
                           y3="3.2100"
                           yFract="0.3736838"
                           z3="3.05731"
                           zFract="0.35590879"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.24001"
                           xFract="0.72641453"
                           y3="3.27455"
                           yFract="0.38119822"
                           z3="0.20555"
                           zFract="0.02392857"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14902"
                           xFract="0.94864697"
                           y3="0.84632"
                           yFract="0.09852214"
                           z3="1.56267"
                           zFract="0.18191416"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73917"
                           xFract="0.66811055"
                           y3="0.69741"
                           yFract="0.08118717"
                           z3="3.95123"
                           zFract="0.45997216"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52258"
                           xFract="0.64289679"
                           y3="8.13765"
                           yFract="0.94732336"
                           z3="1.16047"
                           zFract="0.1350931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94086"
                           xFract="0.92441456"
                           y3="7.77007"
                           yFract="0.90453249"
                           z3="3.13394"
                           zFract="0.36482947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08586"
                           xFract="0.35923237"
                           y3="6.94556"
                           yFract="0.8085493"
                           z3="8.31338"
                           zFract="0.96778051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6095"
                           xFract="0.18736576"
                           y3="7.0154"
                           yFract="0.81667954"
                           z3="5.35577"
                           zFract="0.62347803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.88409"
                           xFract="0.33574384"
                           y3="4.4997"
                           yFract="0.52382087"
                           z3="4.0718"
                           zFract="0.47400801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53864"
                           xFract="0.06270437"
                           y3="5.2442"
                           yFract="0.6104899"
                           z3="7.28294"
                           zFract="0.84782452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.64794"
                           xFract="0.77390264"
                           y3="3.21202"
                           yFract="0.37391895"
                           z3="6.46546"
                           zFract="0.75265971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45338"
                           xFract="0.51842865"
                           y3="3.28205"
                           yFract="0.38207131"
                           z3="5.91114"
                           zFract="0.68812999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8920"
                           xFract="0.33666466"
                           y3="7.12922"
                           yFract="0.8299296"
                           z3="3.1530"
                           zFract="0.36704829"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.92415"
                           xFract="0.10758252"
                           y3="6.97973"
                           yFract="0.81252711"
                           z3="0.95861"
                           zFract="0.11159409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48092"
                           xFract="0.40522225"
                           y3="4.0459"
                           yFract="0.47099292"
                           z3="1.6053"
                           zFract="0.18687682"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.68299"
                           xFract="0.0795085"
                           y3="5.19163"
                           yFract="0.6043701"
                           z3="3.28113"
                           zFract="0.38196421"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0478"
                           xFract="0.58762651"
                           y3="5.72059"
                           yFract="0.66594761"
                           z3="8.41769"
                           zFract="0.97992349"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.0037"
                           xFract="0.81531752"
                           y3="5.81583"
                           yFract="0.67703472"
                           z3="5.31582"
                           zFract="0.61882736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78656"
                           xFract="0.32439013"
                           y3="4.13278"
                           yFract="0.48110683"
                           z3="7.2175"
                           zFract="0.84020649"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.12003"
                           xFract="0.13038538"
                           y3="3.36061"
                           yFract="0.39121667"
                           z3="5.36635"
                           zFract="0.62470968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.11812"
                           xFract="0.36298783"
                           y3="1.15265"
                           yFract="0.13418275"
                           z3="5.59156"
                           zFract="0.65092691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32409"
                           xFract="0.15414049"
                           y3="1.26986"
                           yFract="0.14782745"
                           z3="7.90154"
                           zFract="0.91983723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32313"
                           xFract="0.61967833"
                           y3="8.09024"
                           yFract="0.94180425"
                           z3="5.94004"
                           zFract="0.69149431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50973"
                           xFract="0.87422568"
                           y3="7.39885"
                           yFract="0.86131788"
                           z3="7.61871"
                           zFract="0.88691231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.51366"
                           xFract="0.52544599"
                           y3="2.42029"
                           yFract="0.28175176"
                           z3="3.47507"
                           zFract="0.40454124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09629"
                           xFract="0.01120935"
                           y3="3.24641"
                           yFract="0.37792238"
                           z3="0.54545"
                           zFract="0.06349714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32489"
                           xFract="0.38705842"
                           y3="1.48155"
                           yFract="0.17247079"
                           z3="1.58003"
                           zFract="0.18393508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.01664"
                           xFract="0.5839991"
                           y3="1.26339"
                           yFract="0.14707426"
                           z3="7.63753"
                           zFract="0.88910319"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.40257"
                           xFract="0.97816333"
                           y3="1.38229"
                           yFract="0.16091569"
                           z3="4.30112"
                           zFract="0.5007037"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.52704"
                           xFract="0.75982838"
                           y3="6.84507"
                           yFract="0.79685102"
                           z3="2.19773"
                           zFract="0.25584302"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.50659"
                           xFract="0.52462295"
                           y3="3.85081"
                           yFract="0.44828203"
                           z3="8.49397"
                           zFract="0.98880342"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13651"
                           xFract="0.48154105"
                           y3="8.50486"
                           yFract="0.99007116"
                           z3="4.47117"
                           zFract="0.52049963"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00962"
                           xFract="0.93241908"
                           y3="4.27867"
                           yFract="0.49809024"
                           z3="4.58106"
                           zFract="0.53329218"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0308"
                           xFract="0.4692351"
                           y3="0.2536"
                           yFract="0.02952218"
                           z3="0.37149"
                           zFract="0.04324604"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.42167"
                           xFract="0.74756201"
                           y3="2.06388"
                           yFract="0.24026122"
                           z3="1.75082"
                           zFract="0.20381716"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15452"
                           xFract="0.71646244"
                           y3="6.46328"
                           yFract="0.75240593"
                           z3="6.87885"
                           zFract="0.80078343"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.30884"
                           xFract="0.2687776"
                           y3="6.00454"
                           yFract="0.69900291"
                           z3="6.90784"
                           zFract="0.80415823"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65027"
                           xFract="0.89058628"
                           y3="4.30536"
                           yFract="0.50119729"
                           z3="7.96923"
                           zFract="0.92771718"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.86052"
                           xFract="0.2165876"
                           y3="5.92242"
                           yFract="0.68944312"
                           z3="2.0143"
                           zFract="0.2344895"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.13947"
                           xFract="0.13264844"
                           y3="8.13411"
                           yFract="0.94691126"
                           z3="3.9482"
                           zFract="0.45961943"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.17061"
                           xFract="0.25268592"
                           y3="2.41319"
                           yFract="0.28092524"
                           z3="6.80542"
                           zFract="0.79223527"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.23678"
                           xFract="0.02756413"
                           y3="8.58976"
                           yFract="0.99995457"
                           z3="0.02233"
                           zFract="0.00259949"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82861"
                           xFract="0.21287288"
                           y3="2.71575"
                           yFract="0.31614697"
                           z3="1.48279"
                           zFract="0.17261514"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.85061"
                           xFract="0.79749594"
                           y3="1.64943"
                           yFract="0.1920141"
                           z3="5.39751"
                           zFract="0.62833709"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.8077"
                           xFract="0.55967589"
                           y3="4.62976"
                           yFract="0.53896147"
                           z3="4.50514"
                           zFract="0.52445415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15s18;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68425"
                           xFract="0.19606758"
                           y3="2.42456"
                           yFract="0.28224885"
                           z3="3.33906"
                           zFract="0.38870798"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67881"
                           xFract="0.6610839"
                           y3="5.3141"
                           yFract="0.61862713"
                           z3="3.15316"
                           zFract="0.36706692"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.44037"
                           xFract="0.86615132"
                           y3="5.65756"
                           yFract="0.65861013"
                           z3="0.8115"
                           zFract="0.09446866"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.27215"
                           xFract="0.84656843"
                           y3="3.20364"
                           yFract="0.37294342"
                           z3="3.05899"
                           zFract="0.35610436"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.24263"
                           xFract="0.72671953"
                           y3="3.27795"
                           yFract="0.38159402"
                           z3="0.21327"
                           zFract="0.02482727"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14704"
                           xFract="0.94841647"
                           y3="0.85132"
                           yFract="0.0991042"
                           z3="1.56033"
                           zFract="0.18164176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73167"
                           xFract="0.66723745"
                           y3="0.70057"
                           yFract="0.08155503"
                           z3="3.95222"
                           zFract="0.46008741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52239"
                           xFract="0.64287467"
                           y3="8.14515"
                           yFract="0.94819645"
                           z3="1.16002"
                           zFract="0.13504071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94219"
                           xFract="0.92456939"
                           y3="7.75452"
                           yFract="0.90272228"
                           z3="3.12514"
                           zFract="0.36380504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0848"
                           xFract="0.35910897"
                           y3="6.95296"
                           yFract="0.80941075"
                           z3="8.31761"
                           zFract="0.96827293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61919"
                           xFract="0.18849379"
                           y3="7.01803"
                           yFract="0.81698571"
                           z3="5.3630"
                           zFract="0.6243197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.88844"
                           xFract="0.33625023"
                           y3="4.49125"
                           yFract="0.52283719"
                           z3="4.06496"
                           zFract="0.47321175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53816"
                           xFract="0.0626485"
                           y3="5.24682"
                           yFract="0.6107949"
                           z3="7.28497"
                           zFract="0.84806083"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.64303"
                           xFract="0.77333106"
                           y3="3.20664"
                           yFract="0.37329265"
                           z3="6.46681"
                           zFract="0.75281687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45317"
                           xFract="0.5184042"
                           y3="3.27797"
                           yFract="0.38159635"
                           z3="5.91451"
                           zFract="0.6885223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89172"
                           xFract="0.33663206"
                           y3="7.13137"
                           yFract="0.83017989"
                           z3="3.15356"
                           zFract="0.36711348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.92902"
                           xFract="0.10814945"
                           y3="6.97839"
                           yFract="0.81237112"
                           z3="0.96096"
                           zFract="0.11186766"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48351"
                           xFract="0.40552376"
                           y3="4.04258"
                           yFract="0.47060644"
                           z3="1.60041"
                           zFract="0.18630757"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.69051"
                           xFract="0.08038393"
                           y3="5.19842"
                           yFract="0.60516054"
                           z3="3.28045"
                           zFract="0.38188505"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.04375"
                           xFract="0.58715504"
                           y3="5.72085"
                           yFract="0.66597787"
                           z3="8.41889"
                           zFract="0.98006318"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.9981"
                           xFract="0.81466561"
                           y3="5.81646"
                           yFract="0.67710806"
                           z3="5.31056"
                           zFract="0.61821503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78654"
                           xFract="0.32438781"
                           y3="4.13592"
                           yFract="0.48147237"
                           z3="7.22217"
                           zFract="0.84075014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.11088"
                           xFract="0.12932021"
                           y3="3.36636"
                           yFract="0.39188604"
                           z3="5.36857"
                           zFract="0.62496811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1234"
                           xFract="0.36360249"
                           y3="1.15007"
                           yFract="0.13388241"
                           z3="5.59713"
                           zFract="0.65157533"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32504"
                           xFract="0.15425109"
                           y3="1.27298"
                           yFract="0.14819066"
                           z3="7.89293"
                           zFract="0.91883492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31611"
                           xFract="0.61886112"
                           y3="8.08765"
                           yFract="0.94150274"
                           z3="5.93299"
                           zFract="0.6906736"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51159"
                           xFract="0.87444221"
                           y3="7.39813"
                           yFract="0.86123406"
                           z3="7.62336"
                           zFract="0.88745363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52135"
                           xFract="0.5263412"
                           y3="2.41524"
                           yFract="0.28116388"
                           z3="3.47646"
                           zFract="0.40470305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09634"
                           xFract="0.01121517"
                           y3="3.24774"
                           yFract="0.3780772"
                           z3="0.54271"
                           zFract="0.06317817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33045"
                           xFract="0.38770567"
                           y3="1.48243"
                           yFract="0.17257323"
                           z3="1.57889"
                           zFract="0.18380237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.00949"
                           xFract="0.58316675"
                           y3="1.26261"
                           yFract="0.14698346"
                           z3="7.63783"
                           zFract="0.88913811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.40798"
                           xFract="0.97879312"
                           y3="1.38411"
                           yFract="0.16112757"
                           z3="4.30248"
                           zFract="0.50086202"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.53361"
                           xFract="0.76059321"
                           y3="6.84257"
                           yFract="0.79655999"
                           z3="2.19863"
                           zFract="0.25594779"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.5073"
                           xFract="0.52470561"
                           y3="3.85654"
                           yFract="0.44894907"
                           z3="8.50662"
                           zFract="0.99027604"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12223"
                           xFract="0.47987868"
                           y3="8.50557"
                           yFract="0.99015381"
                           z3="4.45832"
                           zFract="0.51900373"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0075"
                           xFract="0.93217228"
                           y3="4.2861"
                           yFract="0.49895518"
                           z3="4.5772"
                           zFract="0.53284283"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.03584"
                           xFract="0.46982182"
                           y3="0.25844"
                           yFract="0.03008562"
                           z3="0.35816"
                           zFract="0.04169426"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.41579"
                           xFract="0.7468775"
                           y3="2.06107"
                           yFract="0.2399341"
                           z3="1.74133"
                           zFract="0.2027124"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1499"
                           xFract="0.71592461"
                           y3="6.4708"
                           yFract="0.75328135"
                           z3="6.86963"
                           zFract="0.79971011"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.28655"
                           xFract="0.26618277"
                           y3="6.02589"
                           yFract="0.70148831"
                           z3="6.91899"
                           zFract="0.80545622"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65174"
                           xFract="0.89075741"
                           y3="4.30357"
                           yFract="0.50098891"
                           z3="7.96421"
                           zFract="0.92713279"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.8771"
                           xFract="0.21851771"
                           y3="5.91521"
                           yFract="0.68860379"
                           z3="2.00814"
                           zFract="0.23377239"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.13025"
                           xFract="0.13157511"
                           y3="8.12758"
                           yFract="0.94615109"
                           z3="3.95195"
                           zFract="0.46005598"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.17659"
                           xFract="0.25338206"
                           y3="2.41106"
                           yFract="0.28067728"
                           z3="6.79561"
                           zFract="0.79109326"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.24365"
                           xFract="0.02836388"
                           y3="8.58843"
                           yFract="0.99979974"
                           z3="0.02775"
                           zFract="0.00323044"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.82623"
                           xFract="0.21259582"
                           y3="2.70528"
                           yFract="0.31492813"
                           z3="1.4776"
                           zFract="0.17201096"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.86486"
                           xFract="0.79915482"
                           y3="1.64557"
                           yFract="0.19156475"
                           z3="5.38955"
                           zFract="0.62741044"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80606"
                           xFract="0.55948497"
                           y3="4.62482"
                           yFract="0.53838639"
                           z3="4.51043"
                           zFract="0.52506998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3OO4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11s16;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68313"
                           xFract="0.1959372"
                           y3="2.42853"
                           yFract="0.282711"
                           z3="3.33846"
                           zFract="0.38863814"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.68196"
                           xFract="0.66145059"
                           y3="5.31124"
                           yFract="0.61829419"
                           z3="3.15634"
                           zFract="0.36743711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.43625"
                           xFract="0.8656717"
                           y3="5.6543"
                           yFract="0.65823063"
                           z3="0.81573"
                           zFract="0.09496109"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.26525"
                           xFract="0.84576518"
                           y3="3.19719"
                           yFract="0.37219256"
                           z3="3.06068"
                           zFract="0.3563011"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.24527"
                           xFract="0.72702686"
                           y3="3.28124"
                           yFract="0.38197702"
                           z3="0.2213"
                           zFract="0.02576206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14488"
                           xFract="0.94816502"
                           y3="0.85662"
                           yFract="0.09972119"
                           z3="1.55794"
                           zFract="0.18136353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72439"
                           xFract="0.66638997"
                           y3="0.70368"
                           yFract="0.08191708"
                           z3="3.9532"
                           zFract="0.4602015"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52222"
                           xFract="0.64285488"
                           y3="8.15257"
                           yFract="0.94906023"
                           z3="1.15965"
                           zFract="0.13499764"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94362"
                           xFract="0.92473586"
                           y3="7.73858"
                           yFract="0.90086666"
                           z3="3.11637"
                           zFract="0.36278411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08376"
                           xFract="0.3589879"
                           y3="6.96073"
                           yFract="0.81031528"
                           z3="8.32192"
                           zFract="0.96877467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62901"
                           xFract="0.18963696"
                           y3="7.02065"
                           yFract="0.81729071"
                           z3="5.37043"
                           zFract="0.62518464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.89298"
                           xFract="0.33677874"
                           y3="4.48271"
                           yFract="0.52184302"
                           z3="4.05806"
                           zFract="0.4724085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53775"
                           xFract="0.06260077"
                           y3="5.24957"
                           yFract="0.61111504"
                           z3="7.28702"
                           zFract="0.84829948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.6383"
                           xFract="0.77278043"
                           y3="3.20108"
                           yFract="0.3726454"
                           z3="6.46812"
                           zFract="0.75296937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45297"
                           xFract="0.51838092"
                           y3="3.27378"
                           yFract="0.38110858"
                           z3="5.91778"
                           zFract="0.68890297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89148"
                           xFract="0.33660412"
                           y3="7.13364"
                           yFract="0.83044415"
                           z3="3.15418"
                           zFract="0.36718566"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.93386"
                           xFract="0.10871288"
                           y3="6.97729"
                           yFract="0.81224307"
                           z3="0.96322"
                           zFract="0.11213075"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48609"
                           xFract="0.4058241"
                           y3="4.03924"
                           yFract="0.47021762"
                           z3="1.59544"
                           zFract="0.185729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.69804"
                           xFract="0.08126051"
                           y3="5.20522"
                           yFract="0.60595215"
                           z3="3.27983"
                           zFract="0.38181288"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.03976"
                           xFract="0.58669055"
                           y3="5.72107"
                           yFract="0.66600348"
                           z3="8.42005"
                           zFract="0.98019822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.99249"
                           xFract="0.81401254"
                           y3="5.81699"
                           yFract="0.67716976"
                           z3="5.30525"
                           zFract="0.61759688"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78644"
                           xFract="0.32437616"
                           y3="4.13925"
                           yFract="0.48186002"
                           z3="7.22699"
                           zFract="0.84131124"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.10148"
                           xFract="0.12822593"
                           y3="3.37223"
                           yFract="0.39256938"
                           z3="5.37096"
                           zFract="0.62524634"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.12875"
                           xFract="0.36422529"
                           y3="1.14748"
                           yFract="0.1335809"
                           z3="5.60275"
                           zFract="0.65222957"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32596"
                           xFract="0.15435818"
                           y3="1.27607"
                           yFract="0.14855037"
                           z3="7.88419"
                           zFract="0.91781747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30899"
                           xFract="0.61803226"
                           y3="8.08479"
                           yFract="0.9411698"
                           z3="5.92594"
                           zFract="0.68985289"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51364"
                           xFract="0.87468086"
                           y3="7.39762"
                           yFract="0.86117469"
                           z3="7.62817"
                           zFract="0.88801357"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.52897"
                           xFract="0.52722826"
                           y3="2.41045"
                           yFract="0.28060627"
                           z3="3.47779"
                           zFract="0.40485788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09664"
                           xFract="0.01125009"
                           y3="3.24903"
                           yFract="0.37822738"
                           z3="0.54005"
                           zFract="0.06286852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33602"
                           xFract="0.38835409"
                           y3="1.4833"
                           yFract="0.17267451"
                           z3="1.57768"
                           zFract="0.18366151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.00226"
                           xFract="0.58232509"
                           y3="1.26189"
                           yFract="0.14689964"
                           z3="7.63807"
                           zFract="0.88916605"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.41346"
                           xFract="0.97943106"
                           y3="1.38574"
                           yFract="0.16131732"
                           z3="4.30394"
                           zFract="0.50103198"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.54041"
                           xFract="0.76138482"
                           y3="6.83977"
                           yFract="0.79623403"
                           z3="2.19941"
                           zFract="0.25603859"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.50709"
                           xFract="0.52468116"
                           y3="3.86281"
                           yFract="0.44967898"
                           z3="8.51946"
                           zFract="0.99177078"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.10706"
                           xFract="0.47811271"
                           y3="8.50598"
                           yFract="0.99020154"
                           z3="4.4453"
                           zFract="0.51748804"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00583"
                           xFract="0.93197788"
                           y3="4.29393"
                           yFract="0.49986669"
                           z3="4.57276"
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                           zFract="0.79858207"/>
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                           yFract="0.70399816"
                           z3="6.92992"
                           zFract="0.80672861"/>
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                           x3="7.65345"
                           xFract="0.89095647"
                           y3="4.30186"
                           yFract="0.50078984"
                           z3="7.95866"
                           zFract="0.9264867"/>
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                           y3="5.90725"
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                           z3="2.00237"
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                           xFract="0.13041681"
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                           yFract="0.94542234"
                           z3="3.95571"
                           zFract="0.46049369"/>
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                           y3="2.40862"
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                           xFract="0.02914152"
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                           yFract="0.99952035"
                           z3="0.03309"
                           zFract="0.00385209"/>
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                           xFract="0.21228965"
                           y3="2.69481"
                           yFract="0.3137093"
                           z3="1.47212"
                           zFract="0.17137302"/>
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                           id="a47"
                           x3="6.87915"
                           xFract="0.80081835"
                           y3="1.64164"
                           yFract="0.19110725"
                           z3="5.38138"
                           zFract="0.62645936"/>
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                           id="a48"
                           x3="4.80366"
                           xFract="0.55920558"
                           y3="4.61919"
                           yFract="0.53773099"
                           z3="4.51642"
                           zFract="0.52576729"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68207"
                           xFract="0.1958138"
                           y3="2.43255"
                           yFract="0.28317898"
                           z3="3.33775"
                           zFract="0.38855548"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.68521"
                           xFract="0.66182893"
                           y3="5.30857"
                           yFract="0.61798337"
                           z3="3.15933"
                           zFract="0.36778518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.43198"
                           xFract="0.86517462"
                           y3="5.6510"
                           yFract="0.65784647"
                           z3="0.82014"
                           zFract="0.09547446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.25826"
                           xFract="0.84495146"
                           y3="3.19068"
                           yFract="0.37143471"
                           z3="3.06237"
                           zFract="0.35649784"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.24793"
                           xFract="0.72733652"
                           y3="3.28444"
                           yFract="0.38234954"
                           z3="0.22963"
                           zFract="0.02673178"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.14253"
                           xFract="0.94789145"
                           y3="0.86221"
                           yFract="0.10037193"
                           z3="1.55551"
                           zFract="0.18108065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71734"
                           xFract="0.66556926"
                           y3="0.70671"
                           yFract="0.08226981"
                           z3="3.95417"
                           zFract="0.46031442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52208"
                           xFract="0.64283858"
                           y3="8.15992"
                           yFract="0.94991586"
                           z3="1.15938"
                           zFract="0.13496621"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94517"
                           xFract="0.9249163"
                           y3="7.72229"
                           yFract="0.8989703"
                           z3="3.10765"
                           zFract="0.36176899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08274"
                           xFract="0.35886916"
                           y3="6.96888"
                           yFract="0.81126404"
                           z3="8.3263"
                           zFract="0.96928456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63893"
                           xFract="0.19079177"
                           y3="7.02328"
                           yFract="0.81759687"
                           z3="5.37805"
                           zFract="0.6260717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.89771"
                           xFract="0.33732937"
                           y3="4.4741"
                           yFract="0.52084071"
                           z3="4.05111"
                           zFract="0.47159943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53741"
                           xFract="0.06256119"
                           y3="5.25244"
                           yFract="0.61144914"
                           z3="7.2891"
                           zFract="0.84854162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.63376"
                           xFract="0.77225192"
                           y3="3.19534"
                           yFract="0.37197719"
                           z3="6.46938"
                           zFract="0.75311605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45279"
                           xFract="0.51835997"
                           y3="3.26948"
                           yFract="0.38060801"
                           z3="5.92095"
                           zFract="0.68927199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89128"
                           xFract="0.33658084"
                           y3="7.13601"
                           yFract="0.83072004"
                           z3="3.15485"
                           zFract="0.36726366"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.93866"
                           xFract="0.10927166"
                           y3="6.97644"
                           yFract="0.81214412"
                           z3="0.9654"
                           zFract="0.11238453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48865"
                           xFract="0.40612212"
                           y3="4.03587"
                           yFract="0.46982531"
                           z3="1.59042"
                           zFract="0.18514461"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.70557"
                           xFract="0.0821371"
                           y3="5.21204"
                           yFract="0.60674608"
                           z3="3.27927"
                           zFract="0.38174769"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.03583"
                           xFract="0.58623305"
                           y3="5.72123"
                           yFract="0.66602211"
                           z3="8.42117"
                           zFract="0.9803286"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.98686"
                           xFract="0.81335713"
                           y3="5.81744"
                           yFract="0.67722215"
                           z3="5.29991"
                           zFract="0.61697524"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78623"
                           xFract="0.32435172"
                           y3="4.14277"
                           yFract="0.48226979"
                           z3="7.23195"
                           zFract="0.84188865"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.09185"
                           xFract="0.12710488"
                           y3="3.3782"
                           yFract="0.39326437"
                           z3="5.37349"
                           zFract="0.62554086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.13417"
                           xFract="0.36485625"
                           y3="1.14486"
                           yFract="0.1332759"
                           z3="5.6084"
                           zFract="0.6528873"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32684"
                           xFract="0.15446063"
                           y3="1.27913"
                           yFract="0.14890659"
                           z3="7.87534"
                           zFract="0.91678722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30176"
                           xFract="0.6171906"
                           y3="8.08166"
                           yFract="0.94080543"
                           z3="5.9189"
                           zFract="0.68903335"/>
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                           id="a27"
                           x3="7.51586"
                           xFract="0.87493929"
                           y3="7.39731"
                           yFract="0.8611386"
                           z3="7.63313"
                           zFract="0.88859097"/>
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                           id="a28"
                           x3="4.5365"
                           xFract="0.52810485"
                           y3="2.40596"
                           yFract="0.28008358"
                           z3="3.47907"
                           zFract="0.40500688"/>
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                           id="a29"
                           x3="0.0972"
                           xFract="0.01131529"
                           y3="3.25028"
                           yFract="0.37837289"
                           z3="0.53748"
                           zFract="0.06256934"/>
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                           x3="3.34158"
                           xFract="0.38900134"
                           y3="1.48417"
                           yFract="0.17277579"
                           z3="1.57641"
                           zFract="0.18351367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.99496"
                           xFract="0.58147528"
                           y3="1.26125"
                           yFract="0.14682514"
                           z3="7.63824"
                           zFract="0.88918584"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.41903"
                           xFract="0.98007948"
                           y3="1.38719"
                           yFract="0.16148612"
                           z3="4.30546"
                           zFract="0.50120893"/>
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                           id="a33"
                           x3="6.54732"
                           xFract="0.76218923"
                           y3="6.83666"
                           yFract="0.79587199"
                           z3="2.20001"
                           zFract="0.25610844"/>
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                           x3="4.50598"
                           xFract="0.52455194"
                           y3="3.86963"
                           yFract="0.45047291"
                           z3="8.53244"
                           zFract="0.99328181"/>
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                           id="a35"
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                           xFract="0.47624894"
                           y3="8.50609"
                           yFract="0.99021434"
                           z3="4.43213"
                           zFract="0.51595489"/>
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                           id="a36"
                           x3="8.00463"
                           xFract="0.93183818"
                           y3="4.30214"
                           yFract="0.50082244"
                           z3="4.56774"
                           zFract="0.53174157"/>
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                           id="a37"
                           x3="4.04556"
                           xFract="0.47095334"
                           y3="0.26697"
                           yFract="0.03107862"
                           z3="0.33007"
                           zFract="0.03842424"/>
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                           x3="6.40477"
                           xFract="0.74559464"
                           y3="2.05497"
                           yFract="0.23922399"
                           z3="1.72353"
                           zFract="0.20064026"/>
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                           id="a39"
                           x3="6.13857"
                           xFract="0.71460566"
                           y3="6.48789"
                           yFract="0.75527084"
                           z3="6.84984"
                           zFract="0.79740631"/>
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                           x3="2.23998"
                           xFract="0.26076145"
                           y3="6.06912"
                           yFract="0.70652082"
                           z3="6.94061"
                           zFract="0.80797306"/>
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                           xFract="0.89117649"
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                           yFract="0.50060009"
                           z3="7.95259"
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                           yFract="0.68666552"
                           z3="1.99698"
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                           xFract="0.12917469"
                           y3="8.11531"
                           yFract="0.94472271"
                           z3="3.95945"
                           zFract="0.46092907"/>
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                           id="a44"
                           x3="2.18938"
                           xFract="0.25487098"
                           y3="2.40595"
                           yFract="0.28008241"
                           z3="6.77336"
                           zFract="0.78850309"/>
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                           xFract="0.0298982"
                           y3="8.58259"
                           yFract="0.99911989"
                           z3="0.03831"
                           zFract="0.00445976"/>
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                           xFract="0.21195322"
                           y3="2.68436"
                           yFract="0.31249279"
                           z3="1.46638"
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                           x3="6.89341"
                           xFract="0.80247839"
                           y3="1.63767"
                           yFract="0.19064509"
                           z3="5.37305"
                           zFract="0.62548964"/>
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                           x3="4.80054"
                           xFract="0.55884238"
                           y3="4.61289"
                           yFract="0.53699759"
                           z3="4.52307"
                           zFract="0.52654143"/>
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                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6811"
                           xFract="0.19570088"
                           y3="2.43663"
                           yFract="0.28365394"
                           z3="3.33691"
                           zFract="0.3884577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.68855"
                           xFract="0.66221775"
                           y3="5.30607"
                           yFract="0.61769234"
                           z3="3.16215"
                           zFract="0.36811347"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.42757"
                           xFract="0.86466124"
                           y3="5.64767"
                           yFract="0.65745881"
                           z3="0.82471"
                           zFract="0.09600647"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.25118"
                           xFract="0.84412726"
                           y3="3.18411"
                           yFract="0.37066988"
                           z3="3.06405"
                           zFract="0.35669341"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2506"
                           xFract="0.72764734"
                           y3="3.28754"
                           yFract="0.38271042"
                           z3="0.23825"
                           zFract="0.02773525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.1400"
                           xFract="0.94759693"
                           y3="0.86807"
                           yFract="0.10105411"
                           z3="1.55303"
                           zFract="0.18079195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71054"
                           xFract="0.66477766"
                           y3="0.70962"
                           yFract="0.08260857"
                           z3="3.95516"
                           zFract="0.46042966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52198"
                           xFract="0.64282694"
                           y3="8.16715"
                           yFract="0.95075752"
                           z3="1.15921"
                           zFract="0.13494642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94684"
                           xFract="0.92511071"
                           y3="7.70569"
                           yFract="0.89703786"
                           z3="3.0990"
                           zFract="0.36076202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08175"
                           xFract="0.35875391"
                           y3="6.9774"
                           yFract="0.81225587"
                           z3="8.33076"
                           zFract="0.96980376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64892"
                           xFract="0.19195473"
                           y3="7.02593"
                           yFract="0.81790537"
                           z3="5.38582"
                           zFract="0.62697623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90263"
                           xFract="0.33790212"
                           y3="4.46543"
                           yFract="0.51983142"
                           z3="4.04412"
                           zFract="0.47078571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53713"
                           xFract="0.06252859"
                           y3="5.25542"
                           yFract="0.61179605"
                           z3="7.29121"
                           zFract="0.84878725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.62942"
                           xFract="0.77174669"
                           y3="3.18941"
                           yFract="0.37128687"
                           z3="6.47059"
                           zFract="0.7532569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45261"
                           xFract="0.51833901"
                           y3="3.26508"
                           yFract="0.3800958"
                           z3="5.92401"
                           zFract="0.68962822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89113"
                           xFract="0.33656338"
                           y3="7.1385"
                           yFract="0.83100991"
                           z3="3.15559"
                           zFract="0.3673498"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.94343"
                           xFract="0.10982695"
                           y3="6.97581"
                           yFract="0.81207078"
                           z3="0.9675"
                           zFract="0.112629"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49117"
                           xFract="0.40641547"
                           y3="4.0325"
                           yFract="0.469433"
                           z3="1.58537"
                           zFract="0.18455672"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.71309"
                           xFract="0.08301252"
                           y3="5.21885"
                           yFract="0.60753885"
                           z3="3.27878"
                           zFract="0.38169065"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.03198"
                           xFract="0.58578486"
                           y3="5.72136"
                           yFract="0.66603724"
                           z3="8.42223"
                           zFract="0.980452"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.98124"
                           xFract="0.8127029"
                           y3="5.81779"
                           yFract="0.67726289"
                           z3="5.29454"
                           zFract="0.6163501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78594"
                           xFract="0.32431796"
                           y3="4.14649"
                           yFract="0.48270285"
                           z3="7.23705"
                           zFract="0.84248235"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.0820"
                           xFract="0.12595822"
                           y3="3.38428"
                           yFract="0.39397215"
                           z3="5.37616"
                           zFract="0.62585168"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.13965"
                           xFract="0.36549419"
                           y3="1.14223"
                           yFract="0.13296973"
                           z3="5.61407"
                           zFract="0.65354736"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32767"
                           xFract="0.15455725"
                           y3="1.28213"
                           yFract="0.14925583"
                           z3="7.86639"
                           zFract="0.91574533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29442"
                           xFract="0.61633613"
                           y3="8.07827"
                           yFract="0.94041079"
                           z3="5.91187"
                           zFract="0.68821497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51825"
                           xFract="0.87521752"
                           y3="7.3972"
                           yFract="0.8611258"
                           z3="7.63822"
                           zFract="0.88918351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.54391"
                           xFract="0.52896746"
                           y3="2.40179"
                           yFract="0.27959814"
                           z3="3.48029"
                           zFract="0.40514891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09802"
                           xFract="0.01141074"
                           y3="3.2515"
                           yFract="0.37851492"
                           z3="0.53499"
                           zFract="0.06227947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34714"
                           xFract="0.3896486"
                           y3="1.48502"
                           yFract="0.17287474"
                           z3="1.57508"
                           zFract="0.18335884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.98762"
                           xFract="0.58062081"
                           y3="1.2607"
                           yFract="0.14676111"
                           z3="7.63831"
                           zFract="0.88919399"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.4247"
                           xFract="0.98073954"
                           y3="1.38844"
                           yFract="0.16163163"
                           z3="4.30704"
                           zFract="0.50139286"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.55426"
                           xFract="0.76299713"
                           y3="6.83324"
                           yFract="0.79547386"
                           z3="2.2004"
                           zFract="0.25615384"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.5040"
                           xFract="0.52432144"
                           y3="3.87696"
                           yFract="0.45132621"
                           z3="8.5455"
                           zFract="0.99480215"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.07429"
                           xFract="0.47429787"
                           y3="8.50587"
                           yFract="0.99018873"
                           z3="4.41885"
                           zFract="0.51440893"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0039"
                           xFract="0.9317532"
                           y3="4.31069"
                           yFract="0.50181776"
                           z3="4.56213"
                           zFract="0.5310885"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.05011"
                           xFract="0.47148302"
                           y3="0.27057"
                           yFract="0.0314977"
                           z3="0.31551"
                           zFract="0.03672928"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.39966"
                           xFract="0.74499977"
                           y3="2.05163"
                           yFract="0.23883517"
                           z3="1.71533"
                           zFract="0.19968568"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13197"
                           xFract="0.71383734"
                           y3="6.49749"
                           yFract="0.7563884"
                           z3="6.83941"
                           zFract="0.79619213"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.2159"
                           xFract="0.25795823"
                           y3="6.09078"
                           yFract="0.70904231"
                           z3="6.95106"
                           zFract="0.80918957"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.6574"
                           xFract="0.8914163"
                           y3="4.29871"
                           yFract="0.50042314"
                           z3="7.94601"
                           zFract="0.92501409"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.93214"
                           xFract="0.22492505"
                           y3="5.8892"
                           yFract="0.6855759"
                           z3="1.99197"
                           zFract="0.23189001"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.09827"
                           xFract="0.12785225"
                           y3="8.10957"
                           yFract="0.9440545"
                           z3="3.96318"
                           zFract="0.46136329"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.19614"
                           xFract="0.25565793"
                           y3="2.40309"
                           yFract="0.27974947"
                           z3="6.76097"
                           zFract="0.78706074"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.26317"
                           xFract="0.03063625"
                           y3="8.57815"
                           yFract="0.99860302"
                           z3="0.04339"
                           zFract="0.00505113"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81754"
                           xFract="0.21158419"
                           y3="2.67395"
                           yFract="0.31128093"
                           z3="1.46039"
                           zFract="0.1700075"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.90754"
                           xFract="0.8041233"
                           y3="1.63369"
                           yFract="0.19018177"
                           z3="5.3646"
                           zFract="0.62450596"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.79674"
                           xFract="0.55840001"
                           y3="4.60596"
                           yFract="0.53619085"
                           z3="4.53031"
                           zFract="0.52738425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15;;s1s18s28;;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68021"
                           xFract="0.19559728"
                           y3="2.44074"
                           yFract="0.2841324"
                           z3="3.33595"
                           zFract="0.38834594"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.69196"
                           xFract="0.66261472"
                           y3="5.30376"
                           yFract="0.61742342"
                           z3="3.16479"
                           zFract="0.3684208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.42304"
                           xFract="0.86413389"
                           y3="5.6443"
                           yFract="0.6570665"
                           z3="0.82943"
                           zFract="0.09655594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.24403"
                           xFract="0.84329491"
                           y3="3.17749"
                           yFract="0.36989923"
                           z3="3.06572"
                           zFract="0.35688782"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.25328"
                           xFract="0.72795933"
                           y3="3.29054"
                           yFract="0.38305966"
                           z3="0.24711"
                           zFract="0.02876667"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.1373"
                           xFract="0.94728261"
                           y3="0.87419"
                           yFract="0.10176656"
                           z3="1.55052"
                           zFract="0.18049975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70403"
                           xFract="0.66401982"
                           y3="0.71239"
                           yFract="0.08293103"
                           z3="3.95617"
                           zFract="0.46054724"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52193"
                           xFract="0.64282112"
                           y3="8.17427"
                           yFract="0.95158638"
                           z3="1.15914"
                           zFract="0.13493827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.94866"
                           xFract="0.92532258"
                           y3="7.68882"
                           yFract="0.89507398"
                           z3="3.09045"
                           zFract="0.3597667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08081"
                           xFract="0.35864448"
                           y3="6.98628"
                           yFract="0.81328961"
                           z3="8.33527"
                           zFract="0.97032878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65896"
                           xFract="0.19312351"
                           y3="7.0286"
                           yFract="0.81821619"
                           z3="5.39372"
                           zFract="0.62789588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.90771"
                           xFract="0.3384935"
                           y3="4.45671"
                           yFract="0.5188163"
                           z3="4.03711"
                           zFract="0.46996966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.5369"
                           xFract="0.06250182"
                           y3="5.25851"
                           yFract="0.61215576"
                           z3="7.29334"
                           zFract="0.84903521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.62531"
                           xFract="0.77126823"
                           y3="3.18329"
                           yFract="0.37057443"
                           z3="6.47175"
                           zFract="0.75339194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45242"
                           xFract="0.51831689"
                           y3="3.26058"
                           yFract="0.37957194"
                           z3="5.92696"
                           zFract="0.68997163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89102"
                           xFract="0.33655057"
                           y3="7.14109"
                           yFract="0.83131142"
                           z3="3.15637"
                           zFract="0.3674406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.94816"
                           xFract="0.11037758"
                           y3="6.97541"
                           yFract="0.81202421"
                           z3="0.96955"
                           zFract="0.11286764"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49364"
                           xFract="0.40670301"
                           y3="4.02911"
                           yFract="0.46903836"
                           z3="1.58031"
                           zFract="0.18396768"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.72059"
                           xFract="0.08388561"
                           y3="5.22566"
                           yFract="0.60833162"
                           z3="3.27834"
                           zFract="0.38163942"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.02821"
                           xFract="0.58534599"
                           y3="5.72147"
                           yFract="0.66605005"
                           z3="8.42322"
                           zFract="0.98056725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.97562"
                           xFract="0.81204866"
                           y3="5.81806"
                           yFract="0.67729432"
                           z3="5.28915"
                           zFract="0.61572264"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78555"
                           xFract="0.32427256"
                           y3="4.1504"
                           yFract="0.48315802"
                           z3="7.24228"
                           zFract="0.84309119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.07195"
                           xFract="0.12478827"
                           y3="3.39044"
                           yFract="0.39468925"
                           z3="5.37897"
                           zFract="0.6261788"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.14517"
                           xFract="0.36613678"
                           y3="1.13956"
                           yFract="0.13265891"
                           z3="5.61973"
                           zFract="0.65420625"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32843"
                           xFract="0.15464572"
                           y3="1.28506"
                           yFract="0.14959692"
                           z3="7.85736"
                           zFract="0.91469413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28699"
                           xFract="0.61547119"
                           y3="8.07463"
                           yFract="0.93998705"
                           z3="5.90486"
                           zFract="0.68739892"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.52078"
                           xFract="0.87551204"
                           y3="7.39728"
                           yFract="0.86113511"
                           z3="7.64344"
                           zFract="0.88979119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55118"
                           xFract="0.52981378"
                           y3="2.39799"
                           yFract="0.27915577"
                           z3="3.48142"
                           zFract="0.40528045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.09911"
                           xFract="0.01153763"
                           y3="3.25267"
                           yFract="0.37865112"
                           z3="0.5326"
                           zFract="0.06200124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.35269"
                           xFract="0.39029469"
                           y3="1.48586"
                           yFract="0.17297253"
                           z3="1.57368"
                           zFract="0.18319586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.98028"
                           xFract="0.57976634"
                           y3="1.26025"
                           yFract="0.14670873"
                           z3="7.63827"
                           zFract="0.88918933"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.43045"
                           xFract="0.98140891"
                           y3="1.38946"
                           yFract="0.16175037"
                           z3="4.30867"
                           zFract="0.50158261"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.5611"
                           xFract="0.76379339"
                           y3="6.82951"
                           yFract="0.79503964"
                           z3="2.20053"
                           zFract="0.25616898"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.5012"
                           xFract="0.52399549"
                           y3="3.88476"
                           yFract="0.45223423"
                           z3="8.55856"
                           zFract="0.9963225"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.05687"
                           xFract="0.47226997"
                           y3="8.50535"
                           yFract="0.9901282"
                           z3="4.40548"
                           zFract="0.5128525"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00366"
                           xFract="0.93172526"
                           y3="4.31958"
                           yFract="0.50285267"
                           z3="4.55593"
                           zFract="0.53036674"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.05436"
                           xFract="0.47197777"
                           y3="0.27366"
                           yFract="0.03185742"
                           z3="0.30078"
                           zFract="0.03501452"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.39483"
                           xFract="0.7444375"
                           y3="2.04809"
                           yFract="0.23842307"
                           z3="1.70766"
                           zFract="0.1987928"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1248"
                           xFract="0.71300266"
                           y3="6.50778"
                           yFract="0.75758628"
                           z3="6.82871"
                           zFract="0.79494651"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.19146"
                           xFract="0.25511312"
                           y3="6.11231"
                           yFract="0.71154867"
                           z3="6.96128"
                           zFract="0.8103793"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65957"
                           xFract="0.89166892"
                           y3="4.29728"
                           yFract="0.50025667"
                           z3="7.93896"
                           zFract="0.92419338"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.95205"
                           xFract="0.22724282"
                           y3="5.87924"
                           yFract="0.68441643"
                           z3="1.98735"
                           zFract="0.23135218"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.08624"
                           xFract="0.1264518"
                           y3="8.10411"
                           yFract="0.94341889"
                           z3="3.96688"
                           zFract="0.46179402"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.20309"
                           xFract="0.25646699"
                           y3="2.40013"
                           yFract="0.27940489"
                           z3="6.7478"
                           zFract="0.78552759"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.26933"
                           xFract="0.03135335"
                           y3="8.57279"
                           yFract="0.99797905"
                           z3="0.0483"
                           zFract="0.00562272"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.8141"
                           xFract="0.21118373"
                           y3="2.6636"
                           yFract="0.31007607"
                           z3="1.45419"
                           zFract="0.16928575"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.92145"
                           xFract="0.8057426"
                           y3="1.62974"
                           yFract="0.18972194"
                           z3="5.35608"
                           zFract="0.62351412"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.79231"
                           xFract="0.5578843"
                           y3="4.59846"
                           yFract="0.53531776"
                           z3="4.53806"
                           zFract="0.52828645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO1OO1O3O4O4O1O3O1O4O1O4O3O3/rB:;;s2;;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s15;;s1s18s28;s15;s4;s2s3s8s9;s20s22;s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67941"
                           xFract="0.19550415"
                           y3="2.44489"
                           yFract="0.28461551"
                           z3="3.33486"
                           zFract="0.38821905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.69542"
                           xFract="0.66301751"
                           y3="5.30162"
                           yFract="0.6171743"
                           z3="3.16726"
                           zFract="0.36870833"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4184"
                           xFract="0.86359374"
                           y3="5.64091"
                           yFract="0.65667187"
                           z3="0.83428"
                           zFract="0.09712054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.23682"
                           xFract="0.84245558"
                           y3="3.17085"
                           yFract="0.36912626"
                           z3="3.06738"
                           zFract="0.35708106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.25595"
                           xFract="0.72827015"
                           y3="3.29345"
                           yFract="0.38339842"
                           z3="0.25619"
                           zFract="0.02982369"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.13441"
                           xFract="0.94694618"
                           y3="0.88054"
                           yFract="0.10250577"
                           z3="1.54798"
                           zFract="0.18020407"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69781"
                           xFract="0.66329573"
                           y3="0.71498"
                           yFract="0.08323254"
                           z3="3.95722"
                           zFract="0.46066947"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52192"
                           xFract="0.64281995"
                           y3="8.18124"
                           yFract="0.95239777"
                           z3="1.15918"
                           zFract="0.13494292"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95063"
                           xFract="0.92555191"
                           y3="7.67174"
                           yFract="0.89308566"
                           z3="3.08202"
                           zFract="0.35878534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0799"
                           xFract="0.35853855"
                           y3="6.9955"
                           yFract="0.81436294"
                           z3="8.33984"
                           zFract="0.97086078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66901"
                           xFract="0.19429346"
                           y3="7.0313"
                           yFract="0.8185305"
                           z3="5.40171"
                           zFract="0.62882602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91295"
                           xFract="0.3391035"
                           y3="4.44797"
                           yFract="0.51779886"
                           z3="4.03009"
                           zFract="0.46915244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.5367"
                           xFract="0.06247853"
                           y3="5.26168"
                           yFract="0.61252479"
                           z3="7.29551"
                           zFract="0.84928782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.62142"
                           xFract="0.77081539"
                           y3="3.1770"
                           yFract="0.36984219"
                           z3="6.47286"
                           zFract="0.75352116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45223"
                           xFract="0.51829477"
                           y3="3.2560"
                           yFract="0.37903877"
                           z3="5.9298"
                           zFract="0.69030224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89096"
                           xFract="0.33654359"
                           y3="7.14379"
                           yFract="0.83162573"
                           z3="3.1572"
                           zFract="0.36753723"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.95285"
                           xFract="0.11092355"
                           y3="6.9752"
                           yFract="0.81199976"
                           z3="0.97154"
                           zFract="0.1130993"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49604"
                           xFract="0.4069824"
                           y3="4.02573"
                           yFract="0.46864489"
                           z3="1.57527"
                           zFract="0.18338096"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.72806"
                           xFract="0.08475521"
                           y3="5.23243"
                           yFract="0.60911973"
                           z3="3.27795"
                           zFract="0.38159402"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.02454"
                           xFract="0.58491875"
                           y3="5.72155"
                           yFract="0.66605936"
                           z3="8.42414"
                           zFract="0.98067435"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.97003"
                           xFract="0.81139791"
                           y3="5.81823"
                           yFract="0.67731411"
                           z3="5.28377"
                           zFract="0.61509634"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78507"
                           xFract="0.32421668"
                           y3="4.15448"
                           yFract="0.48363298"
                           z3="7.24763"
                           zFract="0.84371399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.06174"
                           xFract="0.1235997"
                           y3="3.39669"
                           yFract="0.39541683"
                           z3="5.3819"
                           zFract="0.62651989"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.15073"
                           xFract="0.36678404"
                           y3="1.13688"
                           yFract="0.13234693"
                           z3="5.62536"
                           zFract="0.65486165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32913"
                           xFract="0.15472721"
                           y3="1.28791"
                           yFract="0.14992869"
                           z3="7.84829"
                           zFract="0.91363827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.27947"
                           xFract="0.61459577"
                           y3="8.07076"
                           yFract="0.93953653"
                           z3="5.89788"
                           zFract="0.68658636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.52344"
                           xFract="0.8758217"
                           y3="7.39755"
                           yFract="0.86116654"
                           z3="7.64876"
                           zFract="0.8904105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.55827"
                           xFract="0.53063915"
                           y3="2.39459"
                           yFract="0.27875997"
                           z3="3.48247"
                           zFract="0.40540269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10046"
                           xFract="0.01169479"
                           y3="3.25379"
                           yFract="0.3787815"
                           z3="0.5303"
                           zFract="0.0617335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.35821"
                           xFract="0.39093728"
                           y3="1.48667"
                           yFract="0.17306682"
                           z3="1.57222"
                           zFract="0.1830259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.97295"
                           xFract="0.57891304"
                           y3="1.25993"
                           yFract="0.14667147"
                           z3="7.63808"
                           zFract="0.88916722"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.4363"
                           xFract="0.98208992"
                           y3="1.39025"
                           yFract="0.16184234"
                           z3="4.31033"
                           zFract="0.50177586"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.56774"
                           xFract="0.76456637"
                           y3="6.82547"
                           yFract="0.79456934"
                           z3="2.20036"
                           zFract="0.25614919"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.49765"
                           xFract="0.52358223"
                           y3="3.89299"
                           yFract="0.4531923"
                           z3="8.57153"
                           zFract="0.99783237"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.03891"
                           xFract="0.4701792"
                           y3="8.50453"
                           yFract="0.99003274"
                           z3="4.39206"
                           zFract="0.51129024"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0039"
                           xFract="0.9317532"
                           y3="4.32876"
                           yFract="0.50392134"
                           z3="4.54915"
                           zFract="0.52957746"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.05823"
                           xFract="0.47242829"
                           y3="0.27618"
                           yFract="0.03215078"
                           z3="0.28602"
                           zFract="0.03329627"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.39031"
                           xFract="0.74391132"
                           y3="2.04432"
                           yFract="0.2379842"
                           z3="1.70058"
                           zFract="0.1979686"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.11715"
                           xFract="0.71211211"
                           y3="6.51876"
                           yFract="0.75886449"
                           z3="6.81783"
                           zFract="0.79367995"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.16682"
                           xFract="0.25224471"
                           y3="6.13362"
                           yFract="0.71402942"
                           z3="6.97128"
                           zFract="0.81154343"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.66181"
                           xFract="0.89192968"
                           y3="4.29594"
                           yFract="0.50010068"
                           z3="7.93146"
                           zFract="0.92332029"/>
                     <atom elementType="O"
                           id="a42"
                           x3="1.97258"
                           xFract="0.22963277"
                           y3="5.86877"
                           yFract="0.68319759"
                           z3="1.9831"
                           zFract="0.23085743"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.0736"
                           xFract="0.12498035"
                           y3="8.09891"
                           yFract="0.94281354"
                           z3="3.97054"
                           zFract="0.46222009"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2102"
                           xFract="0.25729468"
                           y3="2.39714"
                           yFract="0.27905682"
                           z3="6.73391"
                           zFract="0.78391062"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.27533"
                           xFract="0.03205183"
                           y3="8.56658"
                           yFract="0.99725613"
                           z3="0.0530"
                           zFract="0.00616986"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.81037"
                           xFract="0.21074951"
                           y3="2.65332"
                           yFract="0.30887935"
                           z3="1.4478"
                           zFract="0.16854187"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.93503"
                           xFract="0.80732348"
                           y3="1.62586"
                           yFract="0.18927026"
                           z3="5.34756"
                           zFract="0.62252229"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.78731"
                           xFract="0.55730224"
                           y3="4.59044"
                           yFract="0.53438413"
                           z3="4.54621"
                           zFract="0.52923521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO1O3O4O4O1O3O1O4O1O4O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s12s15;;s1s18s28;s15;s4;s2s3s8s9;s20;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s18s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67869"
                           xFract="0.19542033"
                           y3="2.44907"
                           yFract="0.28510211"
                           z3="3.33363"
                           zFract="0.38807587"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.69892"
                           xFract="0.66342495"
                           y3="5.29964"
                           yFract="0.61694381"
                           z3="3.16958"
                           zFract="0.36897841"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.41367"
                           xFract="0.86304311"
                           y3="5.63749"
                           yFract="0.65627373"
                           z3="0.83923"
                           zFract="0.09769678"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.22957"
                           xFract="0.84161159"
                           y3="3.16419"
                           yFract="0.36835095"
                           z3="3.06902"
                           zFract="0.35727198"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.25862"
                           xFract="0.72858097"
                           y3="3.29627"
                           yFract="0.3837267"
                           z3="0.26546"
                           zFract="0.03090284"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.13137"
                           xFract="0.94659229"
                           y3="0.8871"
                           yFract="0.10326944"
                           z3="1.54542"
                           zFract="0.17990605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69193"
                           xFract="0.66261123"
                           y3="0.71736"
                           yFract="0.0835096"
                           z3="3.95833"
                           zFract="0.46079869"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52197"
                           xFract="0.64282577"
                           y3="8.18805"
                           yFract="0.95319054"
                           z3="1.15933"
                           zFract="0.13496039"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95277"
                           xFract="0.92580103"
                           y3="7.65451"
                           yFract="0.89107987"
                           z3="3.07374"
                           zFract="0.35782145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07906"
                           xFract="0.35844076"
                           y3="7.00502"
                           yFract="0.81547118"
                           z3="8.34444"
                           zFract="0.97139628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67904"
                           xFract="0.19546107"
                           y3="7.03405"
                           yFract="0.81885063"
                           z3="5.40975"
                           zFract="0.62976198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.91832"
                           xFract="0.33972863"
                           y3="4.43923"
                           yFract="0.51678141"
                           z3="4.0231"
                           zFract="0.46833872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53652"
                           xFract="0.06245758"
                           y3="5.26493"
                           yFract="0.61290313"
                           z3="7.2977"
                           zFract="0.84954276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.61779"
                           xFract="0.77039281"
                           y3="3.17055"
                           yFract="0.36909133"
                           z3="6.47392"
                           zFract="0.75364456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45202"
                           xFract="0.51827033"
                           y3="3.25134"
                           yFract="0.37849629"
                           z3="5.93252"
                           zFract="0.69061888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89095"
                           xFract="0.33654242"
                           y3="7.14658"
                           yFract="0.83195052"
                           z3="3.15808"
                           zFract="0.36763967"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.95751"
                           xFract="0.11146604"
                           y3="6.97517"
                           yFract="0.81199627"
                           z3="0.9735"
                           zFract="0.11332747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49834"
                           xFract="0.40725015"
                           y3="4.02237"
                           yFract="0.46825374"
                           z3="1.57029"
                           zFract="0.18280123"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.73548"
                           xFract="0.08561899"
                           y3="5.23916"
                           yFract="0.60990318"
                           z3="3.27761"
                           zFract="0.38155444"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.02098"
                           xFract="0.58450433"
                           y3="5.72162"
                           yFract="0.66606751"
                           z3="8.42497"
                           zFract="0.98077097"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.96447"
                           xFract="0.81075066"
                           y3="5.81831"
                           yFract="0.67732342"
                           z3="5.27842"
                           zFract="0.61447353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7845"
                           xFract="0.32415032"
                           y3="4.15874"
                           yFract="0.4841289"
                           z3="7.25307"
                           zFract="0.84434728"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.0514"
                           xFract="0.122396"
                           y3="3.4030"
                           yFract="0.39615139"
                           z3="5.38494"
                           zFract="0.62687378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.15632"
                           xFract="0.36743478"
                           y3="1.13416"
                           yFract="0.13203029"
                           z3="5.63094"
                           zFract="0.65551123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32976"
                           xFract="0.15480055"
                           y3="1.29067"
                           yFract="0.15024999"
                           z3="7.83921"
                           zFract="0.91258124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.27187"
                           xFract="0.61371103"
                           y3="8.06666"
                           yFract="0.93905924"
                           z3="5.89093"
                           zFract="0.68577729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5262"
                           xFract="0.876143"
                           y3="7.39798"
                           yFract="0.8612166"
                           z3="7.65416"
                           zFract="0.89103913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.56515"
                           xFract="0.53144006"
                           y3="2.39161"
                           yFract="0.27841306"
                           z3="3.48342"
                           zFract="0.40551328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10207"
                           xFract="0.01188221"
                           y3="3.25486"
                           yFract="0.37890606"
                           z3="0.5281"
                           zFract="0.06147739"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3637"
                           xFract="0.39157639"
                           y3="1.48744"
                           yFract="0.17315646"
                           z3="1.57071"
                           zFract="0.18285012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.96569"
                           xFract="0.57806789"
                           y3="1.25975"
                           yFract="0.14665052"
                           z3="7.63773"
                           zFract="0.88912647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.44225"
                           xFract="0.98278257"
                           y3="1.39078"
                           yFract="0.16190404"
                           z3="4.31201"
                           zFract="0.50197143"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.57405"
                           xFract="0.76530093"
                           y3="6.82113"
                           yFract="0.79406411"
                           z3="2.19984"
                           zFract="0.25608865"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.49344"
                           xFract="0.52309213"
                           y3="3.90161"
                           yFract="0.45419578"
                           z3="8.5843"
                           zFract="0.99931896"/>
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                           id="a35"
                           x3="4.02053"
                           xFract="0.46803954"
                           y3="8.50342"
                           yFract="0.98990352"
                           z3="4.37864"
                           zFract="0.50972799"/>
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                           id="a36"
                           x3="8.00464"
                           xFract="0.93183934"
                           y3="4.33819"
                           yFract="0.5050191"
                           z3="4.54181"
                           zFract="0.528723"/>
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                           x3="6.1091"
                           xFract="0.71117499"
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                           z3="6.80686"
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                           xFract="0.24937282"
                           y3="6.1546"
                           yFract="0.71647175"
                           z3="6.98109"
                           zFract="0.81268543"/>
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                           id="a41"
                           x3="7.66409"
                           xFract="0.8921951"
                           y3="4.29471"
                           yFract="0.49995749"
                           z3="7.92356"
                           zFract="0.92240063"/>
                     <atom elementType="O"
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                           x3="1.99363"
                           xFract="0.23208325"
                           y3="5.85788"
                           yFract="0.68192986"
                           z3="1.97922"
                           zFract="0.23040575"/>
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                           x3="1.0604"
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                           y3="8.0940"
                           yFract="0.94224196"
                           z3="3.97414"
                           zFract="0.46263917"/>
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                           x3="2.2174"
                           xFract="0.25813285"
                           y3="2.39421"
                           yFract="0.27871573"
                           z3="6.71939"
                           zFract="0.78222031"/>
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                           x3="0.28115"
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                           y3="8.55961"
                           yFract="0.99644473"
                           z3="0.05747"
                           zFract="0.00669022"/>
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                           id="a46"
                           x3="1.80635"
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                           y3="2.64315"
                           yFract="0.30769543"
                           z3="1.44127"
                           zFract="0.1677817"/>
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                           id="a47"
                           x3="6.94815"
                           xFract="0.80885081"
                           y3="1.62207"
                           yFract="0.18882906"
                           z3="5.3391"
                           zFract="0.62153744"/>
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                           id="a48"
                           x3="4.78181"
                           xFract="0.55666197"
                           y3="4.58197"
                           yFract="0.53339812"
                           z3="4.55467"
                           zFract="0.53022006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO1O3O4O4O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s12s15;;s1s18s28;s15;s4;s2s3s8s9;s20;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67805"
                           xFract="0.19534583"
                           y3="2.45326"
                           yFract="0.28558988"
                           z3="3.33227"
                           zFract="0.38791754"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.70243"
                           xFract="0.66383356"
                           y3="5.29783"
                           yFract="0.6167331"
                           z3="3.17176"
                           zFract="0.36923219"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.40886"
                           xFract="0.86248317"
                           y3="5.63405"
                           yFract="0.65587328"
                           z3="0.84426"
                           zFract="0.09828233"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.22231"
                           xFract="0.84076643"
                           y3="3.15755"
                           yFract="0.36757797"
                           z3="3.07064"
                           zFract="0.35746057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26127"
                           xFract="0.72888946"
                           y3="3.2990"
                           yFract="0.3840445"
                           z3="0.27487"
                           zFract="0.03199828"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.12817"
                           xFract="0.94621977"
                           y3="0.89385"
                           yFract="0.10405522"
                           z3="1.54284"
                           zFract="0.17960571"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68638"
                           xFract="0.66196514"
                           y3="0.71949"
                           yFract="0.08375756"
                           z3="3.95949"
                           zFract="0.46093373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52207"
                           xFract="0.64283742"
                           y3="8.19469"
                           yFract="0.95396352"
                           z3="1.15958"
                           zFract="0.13498949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95508"
                           xFract="0.92606995"
                           y3="7.63719"
                           yFract="0.88906361"
                           z3="3.06566"
                           zFract="0.35688083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07827"
                           xFract="0.3583488"
                           y3="7.01483"
                           yFract="0.81661319"
                           z3="8.34905"
                           zFract="0.97193294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68899"
                           xFract="0.19661938"
                           y3="7.03686"
                           yFract="0.81917775"
                           z3="5.41778"
                           zFract="0.63069677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92381"
                           xFract="0.34036774"
                           y3="4.43052"
                           yFract="0.51576746"
                           z3="4.01615"
                           zFract="0.46752966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53635"
                           xFract="0.06243779"
                           y3="5.26824"
                           yFract="0.61328846"
                           z3="7.29992"
                           zFract="0.8498012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.61442"
                           xFract="0.7700005"
                           y3="3.16395"
                           yFract="0.36832301"
                           z3="6.47493"
                           zFract="0.75376213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45178"
                           xFract="0.51824239"
                           y3="3.24661"
                           yFract="0.37794566"
                           z3="5.93512"
                           zFract="0.69092156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89098"
                           xFract="0.33654592"
                           y3="7.14945"
                           yFract="0.83228463"
                           z3="3.1590"
                           zFract="0.36774677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.96213"
                           xFract="0.11200386"
                           y3="6.9753"
                           yFract="0.81201141"
                           z3="0.97543"
                           zFract="0.11355215"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50053"
                           xFract="0.40750509"
                           y3="4.01903"
                           yFract="0.46786492"
                           z3="1.5654"
                           zFract="0.18223197"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.74284"
                           xFract="0.08647579"
                           y3="5.24582"
                           yFract="0.61067849"
                           z3="3.27732"
                           zFract="0.38152068"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.01755"
                           xFract="0.58410503"
                           y3="5.72169"
                           yFract="0.66607566"
                           z3="8.4257"
                           zFract="0.98085595"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.95897"
                           xFract="0.81011039"
                           y3="5.81831"
                           yFract="0.67732342"
                           z3="5.27311"
                           zFract="0.61385538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78385"
                           xFract="0.32407466"
                           y3="4.16314"
                           yFract="0.48464111"
                           z3="7.2586"
                           zFract="0.84499104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.04095"
                           xFract="0.12117949"
                           y3="3.40935"
                           yFract="0.39689061"
                           z3="5.38808"
                           zFract="0.62723932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.16191"
                           xFract="0.36808553"
                           y3="1.13141"
                           yFract="0.13171015"
                           z3="5.63644"
                           zFract="0.6561515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33031"
                           xFract="0.15486458"
                           y3="1.29331"
                           yFract="0.15055732"
                           z3="7.83014"
                           zFract="0.91152538"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2642"
                           xFract="0.61281815"
                           y3="8.06235"
                           yFract="0.9385575"
                           z3="5.88405"
                           zFract="0.68497638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.52905"
                           xFract="0.87647477"
                           y3="7.39858"
                           yFract="0.86128645"
                           z3="7.65962"
                           zFract="0.89167474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.57178"
                           xFract="0.53221188"
                           y3="2.3891"
                           yFract="0.27812086"
                           z3="3.48426"
                           zFract="0.40561107"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10394"
                           xFract="0.0120999"
                           y3="3.25588"
                           yFract="0.3790248"
                           z3="0.5260"
                           zFract="0.06123292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.36915"
                           xFract="0.39221083"
                           y3="1.48818"
                           yFract="0.1732426"
                           z3="1.56913"
                           zFract="0.18266619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.95852"
                           xFract="0.57723321"
                           y3="1.25973"
                           yFract="0.14664819"
                           z3="7.63718"
                           zFract="0.88906244"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.44829"
                           xFract="0.98348571"
                           y3="1.39105"
                           yFract="0.16193547"
                           z3="4.31369"
                           zFract="0.502167"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.57992"
                           xFract="0.76598427"
                           y3="6.81648"
                           yFract="0.79352279"
                           z3="2.19896"
                           zFract="0.25598621"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.48866"
                           xFract="0.52253568"
                           y3="3.91054"
                           yFract="0.45523534"
                           z3="0.00659"
                           zFract="0.00076716"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.00188"
                           xFract="0.46586845"
                           y3="8.50204"
                           yFract="0.98974287"
                           z3="4.36526"
                           zFract="0.50817039"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00586"
                           xFract="0.93198137"
                           y3="4.34785"
                           yFract="0.50614365"
                           z3="4.53392"
                           zFract="0.5278045"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0645"
                           xFract="0.4731582"
                           y3="0.27925"
                           yFract="0.03250816"
                           z3="0.25705"
                           zFract="0.02992381"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.38223"
                           xFract="0.7429707"
                           y3="2.03602"
                           yFract="0.23701797"
                           z3="1.68837"
                           zFract="0.1965472"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10074"
                           xFract="0.71020178"
                           y3="6.54262"
                           yFract="0.76164209"
                           z3="6.7959"
                           zFract="0.79112702"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.11763"
                           xFract="0.24651839"
                           y3="6.17517"
                           yFract="0.71886635"
                           z3="6.99074"
                           zFract="0.81380881"/>
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                           id="a41"
                           x3="7.66634"
                           xFract="0.89245703"
                           y3="4.29356"
                           yFract="0.49982362"
                           z3="7.9153"
                           zFract="0.92143906"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.01506"
                           xFract="0.23457797"
                           y3="5.84666"
                           yFract="0.68062372"
                           z3="1.9757"
                           zFract="0.22999598"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.04669"
                           xFract="0.12184769"
                           y3="8.08937"
                           yFract="0.94170297"
                           z3="3.97768"
                           zFract="0.46305127"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.22463"
                           xFract="0.25897452"
                           y3="2.3914"
                           yFract="0.27838861"
                           z3="6.70432"
                           zFract="0.78046597"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.2868"
                           xFract="0.03338708"
                           y3="8.55199"
                           yFract="0.99555767"
                           z3="0.06169"
                           zFract="0.00718148"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.80204"
                           xFract="0.2097798"
                           y3="2.6331"
                           yFract="0.30652549"
                           z3="1.43462"
                           zFract="0.16700756"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.96069"
                           xFract="0.81031062"
                           y3="1.61843"
                           yFract="0.18840532"
                           z3="5.33076"
                           zFract="0.62056656"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.7759"
                           xFract="0.55597398"
                           y3="4.57314"
                           yFract="0.5323702"
                           z3="4.56334"
                           zFract="0.53122936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O4O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s12s15;;s1s18s28;s15;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6775"
                           xFract="0.1952818"
                           y3="2.45746"
                           yFract="0.28607881"
                           z3="3.33078"
                           zFract="0.38774409"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.70593"
                           xFract="0.664241"
                           y3="5.29617"
                           yFract="0.61653985"
                           z3="3.1738"
                           zFract="0.36946967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.4040"
                           xFract="0.8619174"
                           y3="5.6306"
                           yFract="0.65547165"
                           z3="0.84936"
                           zFract="0.09887604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.21505"
                           xFract="0.83992128"
                           y3="3.15094"
                           yFract="0.36680848"
                           z3="3.07223"
                           zFract="0.35764566"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26389"
                           xFract="0.72919446"
                           y3="3.30165"
                           yFract="0.384353"
                           z3="0.2844"
                           zFract="0.03310769"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.12483"
                           xFract="0.94583095"
                           y3="0.90074"
                           yFract="0.1048573"
                           z3="1.54026"
                           zFract="0.17930536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68121"
                           xFract="0.66136328"
                           y3="0.72135"
                           yFract="0.08397408"
                           z3="3.96073"
                           zFract="0.46107808"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52224"
                           xFract="0.64285721"
                           y3="8.20112"
                           yFract="0.95471205"
                           z3="1.15995"
                           zFract="0.13503256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.95759"
                           xFract="0.92636214"
                           y3="7.61985"
                           yFract="0.88704502"
                           z3="3.05778"
                           zFract="0.35596351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07754"
                           xFract="0.35826381"
                           y3="7.0249"
                           yFract="0.81778546"
                           z3="8.35367"
                           zFract="0.97247076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69883"
                           xFract="0.19776488"
                           y3="7.03972"
                           yFract="0.81951069"
                           z3="5.42576"
                           zFract="0.63162574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.92939"
                           xFract="0.34101732"
                           y3="4.42186"
                           yFract="0.51475933"
                           z3="4.00925"
                           zFract="0.46672641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53616"
                           xFract="0.06241567"
                           y3="5.27159"
                           yFract="0.61367844"
                           z3="7.30216"
                           zFract="0.85006196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.61133"
                           xFract="0.76964079"
                           y3="3.15721"
                           yFract="0.36753839"
                           z3="6.4759"
                           zFract="0.75387505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45151"
                           xFract="0.51821096"
                           y3="3.24182"
                           yFract="0.37738804"
                           z3="5.9376"
                           zFract="0.69121026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89105"
                           xFract="0.33655407"
                           y3="7.1524"
                           yFract="0.83262804"
                           z3="3.15996"
                           zFract="0.36785852"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.96671"
                           xFract="0.11253703"
                           y3="6.97556"
                           yFract="0.81204167"
                           z3="0.97735"
                           zFract="0.11377566"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50258"
                           xFract="0.40774374"
                           y3="4.01573"
                           yFract="0.46748076"
                           z3="1.56064"
                           zFract="0.18167785"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.75013"
                           xFract="0.08732443"
                           y3="5.2524"
                           yFract="0.61144448"
                           z3="3.27706"
                           zFract="0.38149042"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.01425"
                           xFract="0.58372087"
                           y3="5.72177"
                           yFract="0.66608497"
                           z3="8.42633"
                           zFract="0.98092929"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.95353"
                           xFract="0.80947711"
                           y3="5.81822"
                           yFract="0.67731295"
                           z3="5.26787"
                           zFract="0.61324538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78311"
                           xFract="0.32398851"
                           y3="4.16768"
                           yFract="0.48516963"
                           z3="7.26419"
                           zFract="0.84564178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.03044"
                           xFract="0.11995599"
                           y3="3.41573"
                           yFract="0.39763332"
                           z3="5.39129"
                           zFract="0.627613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1675"
                           xFract="0.36873627"
                           y3="1.12862"
                           yFract="0.13138536"
                           z3="5.64183"
                           zFract="0.65677896"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33077"
                           xFract="0.15491813"
                           y3="1.29582"
                           yFract="0.15084951"
                           z3="7.82112"
                           zFract="0.91047534"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25648"
                           xFract="0.61191945"
                           y3="8.05786"
                           yFract="0.93803481"
                           z3="5.87722"
                           zFract="0.68418128"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.53196"
                           xFract="0.87681353"
                           y3="7.39933"
                           yFract="0.86137376"
                           z3="7.66513"
                           zFract="0.89231617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.57814"
                           xFract="0.53295226"
                           y3="2.38707"
                           yFract="0.27788455"
                           z3="3.48498"
                           zFract="0.40569488"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10605"
                           xFract="0.01234553"
                           y3="3.25685"
                           yFract="0.37913772"
                           z3="0.52401"
                           zFract="0.06100126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.37455"
                           xFract="0.39283946"
                           y3="1.48888"
                           yFract="0.17332409"
                           z3="1.56751"
                           zFract="0.1824776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.95149"
                           xFract="0.57641483"
                           y3="1.25989"
                           yFract="0.14666682"
                           z3="7.63643"
                           zFract="0.88897514"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.45443"
                           xFract="0.98420048"
                           y3="1.39105"
                           yFract="0.16193547"
                           z3="4.31535"
                           zFract="0.50236025"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.58522"
                           xFract="0.76660126"
                           y3="6.81152"
                           yFract="0.79294538"
                           z3="2.19766"
                           zFract="0.25583487"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.48344"
                           xFract="0.52192801"
                           y3="3.91973"
                           yFract="0.45630517"
                           z3="0.01858"
                           zFract="0.00216294"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.98307"
                           xFract="0.46367873"
                           y3="8.50042"
                           yFract="0.98955428"
                           z3="4.35199"
                           zFract="0.5066256"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00755"
                           xFract="0.9321781"
                           y3="4.35767"
                           yFract="0.50728682"
                           z3="4.52552"
                           zFract="0.52682664"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06675"
                           xFract="0.47342012"
                           y3="0.27966"
                           yFract="0.03255589"
                           z3="0.24316"
                           zFract="0.02830684"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.37868"
                           xFract="0.74255744"
                           y3="2.03146"
                           yFract="0.23648713"
                           z3="1.68333"
                           zFract="0.19596048"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09217"
                           xFract="0.70920412"
                           y3="6.55541"
                           yFract="0.763131"
                           z3="6.78502"
                           zFract="0.78986045"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.09343"
                           xFract="0.24370121"
                           y3="6.19526"
                           yFract="0.72120508"
                           z3="7.00029"
                           zFract="0.81492055"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.66853"
                           xFract="0.89271197"
                           y3="4.29248"
                           yFract="0.49969789"
                           z3="7.90675"
                           zFract="0.92044374"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.03675"
                           xFract="0.23710295"
                           y3="5.83522"
                           yFract="0.67929196"
                           z3="1.97255"
                           zFract="0.22962928"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.03256"
                           xFract="0.12020279"
                           y3="8.08503"
                           yFract="0.94119774"
                           z3="3.98116"
                           zFract="0.46345639"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23182"
                           xFract="0.25981152"
                           y3="2.3888"
                           yFract="0.27808594"
                           z3="6.68882"
                           zFract="0.77866158"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.29227"
                           xFract="0.03402385"
                           y3="8.54383"
                           yFract="0.99460775"
                           z3="0.06561"
                           zFract="0.00763782"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79745"
                           xFract="0.20924547"
                           y3="2.6232"
                           yFract="0.305373"
                           z3="1.4279"
                           zFract="0.16622526"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.97253"
                           xFract="0.81168894"
                           y3="1.61496"
                           yFract="0.18800137"
                           z3="5.32262"
                           zFract="0.61961896"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.76965"
                           xFract="0.5552464"
                           y3="4.56403"
                           yFract="0.53130968"
                           z3="4.57209"
                           zFract="0.53224796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O4O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67703"
                           xFract="0.19522709"
                           y3="2.46166"
                           yFract="0.28656775"
                           z3="3.32914"
                           zFract="0.38755317"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.7094"
                           xFract="0.66464495"
                           y3="5.29466"
                           yFract="0.61636407"
                           z3="3.17571"
                           zFract="0.36969202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.3991"
                           xFract="0.86134698"
                           y3="5.62715"
                           yFract="0.65507003"
                           z3="0.85449"
                           zFract="0.09947323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.20783"
                           xFract="0.83908078"
                           y3="3.14438"
                           yFract="0.36604482"
                           z3="3.0738"
                           zFract="0.35782843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26648"
                           xFract="0.72949597"
                           y3="3.30422"
                           yFract="0.38465218"
                           z3="0.29398"
                           zFract="0.03422292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.12136"
                           xFract="0.945427"
                           y3="0.90776"
                           yFract="0.10567452"
                           z3="1.53767"
                           zFract="0.17900385"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67641"
                           xFract="0.66080451"
                           y3="0.72289"
                           yFract="0.08415336"
                           z3="3.96205"
                           zFract="0.46123175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52247"
                           xFract="0.64288398"
                           y3="8.20734"
                           yFract="0.95543614"
                           z3="1.16041"
                           zFract="0.13508611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.96029"
                           xFract="0.92667645"
                           y3="7.60256"
                           yFract="0.88503225"
                           z3="3.05015"
                           zFract="0.35507528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07688"
                           xFract="0.35818698"
                           y3="7.03518"
                           yFract="0.81898218"
                           z3="8.35826"
                           zFract="0.9730051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70852"
                           xFract="0.19889291"
                           y3="7.04266"
                           yFract="0.81985295"
                           z3="5.43364"
                           zFract="0.63254307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.93503"
                           xFract="0.34167388"
                           y3="4.41328"
                           yFract="0.51376051"
                           z3="4.00244"
                           zFract="0.46593364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53595"
                           xFract="0.06239123"
                           y3="5.27495"
                           yFract="0.61406958"
                           z3="7.30442"
                           zFract="0.85032505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60853"
                           xFract="0.76931483"
                           y3="3.15036"
                           yFract="0.36674097"
                           z3="6.47681"
                           zFract="0.75398099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45121"
                           xFract="0.51817603"
                           y3="3.23698"
                           yFract="0.37682461"
                           z3="5.93996"
                           zFract="0.69148499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89116"
                           xFract="0.33656687"
                           y3="7.15541"
                           yFract="0.83297844"
                           z3="3.16095"
                           zFract="0.36797377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.97125"
                           xFract="0.11306554"
                           y3="6.97593"
                           yFract="0.81208475"
                           z3="0.97926"
                           zFract="0.11399801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50446"
                           xFract="0.4079626"
                           y3="4.01247"
                           yFract="0.46710126"
                           z3="1.55606"
                           zFract="0.18114468"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.75732"
                           xFract="0.08816144"
                           y3="5.25888"
                           yFract="0.61219884"
                           z3="3.27684"
                           zFract="0.38146481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0111"
                           xFract="0.58335417"
                           y3="5.72187"
                           yFract="0.66609661"
                           z3="8.42685"
                           zFract="0.98098982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.94817"
                           xFract="0.80885314"
                           y3="5.81805"
                           yFract="0.67729316"
                           z3="5.26272"
                           zFract="0.61264586"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7823"
                           xFract="0.32389422"
                           y3="4.17233"
                           yFract="0.48571094"
                           z3="7.26984"
                           zFract="0.84629951"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.01991"
                           xFract="0.11873017"
                           y3="3.42212"
                           yFract="0.3983772"
                           z3="5.39456"
                           zFract="0.62799367"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.17307"
                           xFract="0.36938469"
                           y3="1.1258"
                           yFract="0.13105708"
                           z3="5.64708"
                           zFract="0.65739013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33114"
                           xFract="0.1549612"
                           y3="1.2982"
                           yFract="0.15112658"
                           z3="7.81218"
                           zFract="0.90943461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.24872"
                           xFract="0.61101609"
                           y3="8.0532"
                           yFract="0.93749233"
                           z3="5.87047"
                           zFract="0.6833955"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.53491"
                           xFract="0.87715695"
                           y3="7.40022"
                           yFract="0.86147736"
                           z3="7.67065"
                           zFract="0.89295877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58419"
                           xFract="0.53365655"
                           y3="2.38557"
                           yFract="0.27770993"
                           z3="3.48557"
                           zFract="0.40576357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.10841"
                           xFract="0.01262027"
                           y3="3.25777"
                           yFract="0.37924482"
                           z3="0.52212"
                           zFract="0.06078124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.37987"
                           xFract="0.39345877"
                           y3="1.48953"
                           yFract="0.17339976"
                           z3="1.56584"
                           zFract="0.18228319"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.94462"
                           xFract="0.57561508"
                           y3="1.26024"
                           yFract="0.14670756"
                           z3="7.63543"
                           zFract="0.88885872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.46067"
                           xFract="0.98492689"
                           y3="1.39076"
                           yFract="0.16190171"
                           z3="4.31698"
                           zFract="0.50255"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.58984"
                           xFract="0.76713908"
                           y3="6.80628"
                           yFract="0.79233538"
                           z3="2.19594"
                           zFract="0.25563464"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.47789"
                           xFract="0.52128192"
                           y3="3.92909"
                           yFract="0.45739479"
                           z3="0.02999"
                           zFract="0.00349121"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.96426"
                           xFract="0.46148902"
                           y3="8.49858"
                           yFract="0.98934009"
                           z3="4.33885"
                           zFract="0.50509594"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0097"
                           xFract="0.93242839"
                           y3="4.36763"
                           yFract="0.50844629"
                           z3="4.51664"
                           zFract="0.5257929"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06832"
                           xFract="0.47360289"
                           y3="0.27925"
                           yFract="0.03250816"
                           z3="0.2299"
                           zFract="0.02676321"/>
                     <atom elementType="O"
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                           x3="6.37548"
                           xFract="0.74218492"
                           y3="2.02662"
                           yFract="0.2359237"
                           z3="1.67903"
                           zFract="0.19545991"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08347"
                           xFract="0.70819134"
                           y3="6.5687"
                           yFract="0.76467812"
                           z3="6.77432"
                           zFract="0.78861484"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.06976"
                           xFract="0.24094573"
                           y3="6.21481"
                           yFract="0.72348094"
                           z3="7.00978"
                           zFract="0.81602531"/>
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                           id="a41"
                           x3="7.67061"
                           xFract="0.89295411"
                           y3="4.29146"
                           yFract="0.49957915"
                           z3="7.89796"
                           zFract="0.91942047"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.05857"
                           xFract="0.23964307"
                           y3="5.82365"
                           yFract="0.67794507"
                           z3="1.96976"
                           zFract="0.22930449"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.01806"
                           xFract="0.11851481"
                           y3="8.08098"
                           yFract="0.94072627"
                           z3="3.98456"
                           zFract="0.46385219"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23888"
                           xFract="0.26063339"
                           y3="2.38649"
                           yFract="0.27781703"
                           z3="6.6730"
                           zFract="0.77681994"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.29754"
                           xFract="0.03463735"
                           y3="8.53524"
                           yFract="0.99360776"
                           z3="0.06924"
                           zFract="0.00806039"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.79259"
                           xFract="0.2086797"
                           y3="2.61345"
                           yFract="0.30423798"
                           z3="1.42116"
                           zFract="0.16544064"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.98355"
                           xFract="0.81297181"
                           y3="1.61169"
                           yFract="0.1876207"
                           z3="5.31474"
                           zFract="0.61870163"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.76316"
                           xFract="0.55449088"
                           y3="4.55471"
                           yFract="0.53022472"
                           z3="4.58081"
                           zFract="0.53326308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O4O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67665"
                           xFract="0.19518285"
                           y3="2.46585"
                           yFract="0.28705551"
                           z3="3.32738"
                           zFract="0.38734829"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.71282"
                           xFract="0.66504308"
                           y3="5.29328"
                           yFract="0.61620342"
                           z3="3.17751"
                           zFract="0.36990156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.39419"
                           xFract="0.8607754"
                           y3="5.62368"
                           yFract="0.65466608"
                           z3="0.85962"
                           zFract="0.10007043"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.20065"
                           xFract="0.83824494"
                           y3="3.13789"
                           yFract="0.3652893"
                           z3="3.07533"
                           zFract="0.35800654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26902"
                           xFract="0.72979166"
                           y3="3.30671"
                           yFract="0.38494204"
                           z3="0.3036"
                           zFract="0.0353428"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.11778"
                           xFract="0.94501024"
                           y3="0.91486"
                           yFract="0.10650105"
                           z3="1.53507"
                           zFract="0.17870118"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6720"
                           xFract="0.66029113"
                           y3="0.7241"
                           yFract="0.08429422"
                           z3="3.96346"
                           zFract="0.46139589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52276"
                           xFract="0.64291774"
                           y3="8.21333"
                           yFract="0.95613345"
                           z3="1.16098"
                           zFract="0.13515247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.9632"
                           xFract="0.92701522"
                           y3="7.58536"
                           yFract="0.88302995"
                           z3="3.04279"
                           zFract="0.35421848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07629"
                           xFract="0.3581183"
                           y3="7.04565"
                           yFract="0.82020102"
                           z3="8.36282"
                           zFract="0.97353594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71802"
                           xFract="0.19999883"
                           y3="7.04568"
                           yFract="0.82020451"
                           z3="5.44137"
                           zFract="0.63344294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94072"
                           xFract="0.34233627"
                           y3="4.40481"
                           yFract="0.5127745"
                           z3="3.99573"
                           zFract="0.46515251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53569"
                           xFract="0.06236096"
                           y3="5.27831"
                           yFract="0.61446073"
                           z3="7.3067"
                           zFract="0.85059048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60603"
                           xFract="0.7690238"
                           y3="3.1434"
                           yFract="0.36593073"
                           z3="6.47768"
                           zFract="0.75408227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45085"
                           xFract="0.51813413"
                           y3="3.23211"
                           yFract="0.37625768"
                           z3="5.94221"
                           zFract="0.69174692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89131"
                           xFract="0.33658433"
                           y3="7.15847"
                           yFract="0.83333467"
                           z3="3.16196"
                           zFract="0.36809135"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.97575"
                           xFract="0.1135894"
                           y3="6.97638"
                           yFract="0.81213713"
                           z3="0.98119"
                           zFract="0.11422268"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50615"
                           xFract="0.40815933"
                           y3="4.00928"
                           yFract="0.4667299"
                           z3="1.55169"
                           zFract="0.18063596"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.76441"
                           xFract="0.0889868"
                           y3="5.26524"
                           yFract="0.61293922"
                           z3="3.27664"
                           zFract="0.38144152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0081"
                           xFract="0.58300494"
                           y3="5.72199"
                           yFract="0.66611058"
                           z3="8.42724"
                           zFract="0.98103522"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.9429"
                           xFract="0.80823964"
                           y3="5.81781"
                           yFract="0.67726522"
                           z3="5.25768"
                           zFract="0.61205914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78142"
                           xFract="0.32379177"
                           y3="4.17707"
                           yFract="0.48626274"
                           z3="7.27552"
                           zFract="0.84696074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="1.00937"
                           xFract="0.11750318"
                           y3="3.4285"
                           yFract="0.39911991"
                           z3="5.39788"
                           zFract="0.62838016"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.17862"
                           xFract="0.37003078"
                           y3="1.12292"
                           yFract="0.13072181"
                           z3="5.65216"
                           zFract="0.6579815"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33143"
                           xFract="0.15499496"
                           y3="1.30042"
                           yFract="0.15138501"
                           z3="7.80333"
                           zFract="0.90840436"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.24092"
                           xFract="0.61010807"
                           y3="8.0484"
                           yFract="0.93693355"
                           z3="5.8638"
                           zFract="0.68261902"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.53788"
                           xFract="0.87750269"
                           y3="7.40124"
                           yFract="0.8615961"
                           z3="7.67616"
                           zFract="0.8936002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.58991"
                           xFract="0.53432243"
                           y3="2.38459"
                           yFract="0.27759584"
                           z3="3.48603"
                           zFract="0.40581712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1110"
                           xFract="0.01292178"
                           y3="3.25864"
                           yFract="0.3793461"
                           z3="0.52034"
                           zFract="0.06057403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.38512"
                           xFract="0.39406994"
                           y3="1.49013"
                           yFract="0.17346961"
                           z3="1.56413"
                           zFract="0.18208413"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.93797"
                           xFract="0.57484093"
                           y3="1.26081"
                           yFract="0.14677392"
                           z3="7.63419"
                           zFract="0.88871437"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.4670"
                           xFract="0.98566378"
                           y3="1.39019"
                           yFract="0.16183535"
                           z3="4.31857"
                           zFract="0.50273509"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.5937"
                           xFract="0.76758843"
                           y3="6.80076"
                           yFract="0.79169279"
                           z3="2.19377"
                           zFract="0.25538203"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.47215"
                           xFract="0.52061371"
                           y3="3.93857"
                           yFract="0.45849838"
                           z3="0.04068"
                           zFract="0.00473566"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.94555"
                           xFract="0.45931094"
                           y3="8.49657"
                           yFract="0.9891061"
                           z3="4.32591"
                           zFract="0.50358956"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0123"
                           xFract="0.93273106"
                           y3="4.37768"
                           yFract="0.50961623"
                           z3="4.5073"
                           zFract="0.52470561"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06915"
                           xFract="0.47369951"
                           y3="0.27796"
                           yFract="0.03235799"
                           z3="0.2174"
                           zFract="0.02530806"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.37262"
                           xFract="0.74185198"
                           y3="2.02148"
                           yFract="0.23532534"
                           z3="1.67549"
                           zFract="0.19504781"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07475"
                           xFract="0.70717622"
                           y3="6.58239"
                           yFract="0.76627181"
                           z3="6.76388"
                           zFract="0.7873995"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04678"
                           xFract="0.23827057"
                           y3="6.23379"
                           yFract="0.72569045"
                           z3="7.01926"
                           zFract="0.8171289"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67254"
                           xFract="0.89317879"
                           y3="4.29048"
                           yFract="0.49946507"
                           z3="7.8890"
                           zFract="0.91837742"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.08039"
                           xFract="0.24218319"
                           y3="5.81206"
                           yFract="0.67659585"
                           z3="1.96733"
                           zFract="0.2290216"/>
                     <atom elementType="O"
                           id="a43"
                           x3="1.00328"
                           xFract="0.11679423"
                           y3="8.07723"
                           yFract="0.94028972"
                           z3="3.9879"
                           zFract="0.46424101"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.24575"
                           xFract="0.26143314"
                           y3="2.38453"
                           yFract="0.27758886"
                           z3="6.65698"
                           zFract="0.77495501"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.3026"
                           xFract="0.03522639"
                           y3="8.52635"
                           yFract="0.99257286"
                           z3="0.07255"
                           zFract="0.00844572"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.78747"
                           xFract="0.20808367"
                           y3="2.60388"
                           yFract="0.30312392"
                           z3="1.41441"
                           zFract="0.16465486"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.99364"
                           xFract="0.81414641"
                           y3="1.60867"
                           yFract="0.18726913"
                           z3="5.30717"
                           zFract="0.61782039"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.75653"
                           xFract="0.55371907"
                           y3="4.54528"
                           yFract="0.52912695"
                           z3="4.58941"
                           zFract="0.53426423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s22;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67635"
                           xFract="0.19514792"
                           y3="2.47001"
                           yFract="0.28753979"
                           z3="3.32548"
                           zFract="0.3871271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.71617"
                           xFract="0.66543306"
                           y3="5.29203"
                           yFract="0.61605791"
                           z3="3.1792"
                           zFract="0.3700983"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.38928"
                           xFract="0.86020381"
                           y3="5.62022"
                           yFract="0.65426329"
                           z3="0.86475"
                           zFract="0.10066762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.19354"
                           xFract="0.83741725"
                           y3="3.13149"
                           yFract="0.36454426"
                           z3="3.07683"
                           zFract="0.35818116"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2715"
                           xFract="0.73008036"
                           y3="3.30914"
                           yFract="0.38522493"
                           z3="0.31321"
                           zFract="0.03646153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.1141"
                           xFract="0.94458185"
                           y3="0.92203"
                           yFract="0.10733572"
                           z3="1.53248"
                           zFract="0.17839967"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66799"
                           xFract="0.65982431"
                           y3="0.72496"
                           yFract="0.08439433"
                           z3="3.96496"
                           zFract="0.46157051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52311"
                           xFract="0.64295848"
                           y3="8.21909"
                           yFract="0.95680398"
                           z3="1.16165"
                           zFract="0.13523046"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.96631"
                           xFract="0.92737726"
                           y3="7.56832"
                           yFract="0.88104629"
                           z3="3.03572"
                           zFract="0.35339545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07577"
                           xFract="0.35805776"
                           y3="7.05627"
                           yFract="0.82143732"
                           z3="8.36732"
                           zFract="0.97405979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72731"
                           xFract="0.2010803"
                           y3="7.04878"
                           yFract="0.82056539"
                           z3="5.4489"
                           zFract="0.63431952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.94642"
                           xFract="0.34299982"
                           y3="4.39647"
                           yFract="0.51180362"
                           z3="3.98913"
                           zFract="0.46438419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53537"
                           xFract="0.06232371"
                           y3="5.28165"
                           yFract="0.61484955"
                           z3="7.3090"
                           zFract="0.85085822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60382"
                           xFract="0.76876653"
                           y3="3.13636"
                           yFract="0.36511119"
                           z3="6.47851"
                           zFract="0.75417889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.45045"
                           xFract="0.51808756"
                           y3="3.22721"
                           yFract="0.37568726"
                           z3="5.94434"
                           zFract="0.69199488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8915"
                           xFract="0.33660645"
                           y3="7.16157"
                           yFract="0.83369554"
                           z3="3.16298"
                           zFract="0.36821009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.98021"
                           xFract="0.1141086"
                           y3="6.97689"
                           yFract="0.8121965"
                           z3="0.98313"
                           zFract="0.11444852"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50763"
                           xFract="0.40833162"
                           y3="4.00615"
                           yFract="0.46636553"
                           z3="1.54757"
                           zFract="0.18015634"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.77139"
                           xFract="0.08979936"
                           y3="5.27147"
                           yFract="0.61366447"
                           z3="3.27646"
                           zFract="0.38142057"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00528"
                           xFract="0.58267665"
                           y3="5.72216"
                           yFract="0.66613037"
                           z3="8.42751"
                           zFract="0.98106666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.93773"
                           xFract="0.80763779"
                           y3="5.8175"
                           yFract="0.67722913"
                           z3="5.25277"
                           zFract="0.61148756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.78048"
                           xFract="0.32368235"
                           y3="4.18188"
                           yFract="0.48682268"
                           z3="7.28122"
                           zFract="0.84762429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.99887"
                           xFract="0.11628085"
                           y3="3.43485"
                           yFract="0.39985913"
                           z3="5.40123"
                           zFract="0.62877014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.18413"
                           xFract="0.37067221"
                           y3="1.11999"
                           yFract="0.13038072"
                           z3="5.65706"
                           zFract="0.65855193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33162"
                           xFract="0.15501708"
                           y3="1.3025"
                           yFract="0.15162715"
                           z3="7.7946"
                           zFract="0.90738808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2331"
                           xFract="0.60919772"
                           y3="8.04349"
                           yFract="0.93636197"
                           z3="5.85721"
                           zFract="0.68185187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.54085"
                           xFract="0.87784844"
                           y3="7.40238"
                           yFract="0.86172881"
                           z3="7.68165"
                           zFract="0.8942393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.59529"
                           xFract="0.53494873"
                           y3="2.38416"
                           yFract="0.27754579"
                           z3="3.48635"
                           zFract="0.40585437"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.11381"
                           xFract="0.0132489"
                           y3="3.25947"
                           yFract="0.37944272"
                           z3="0.51866"
                           zFract="0.06037845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.39028"
                           xFract="0.39467063"
                           y3="1.49067"
                           yFract="0.17353247"
                           z3="1.56238"
                           zFract="0.1818804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.93155"
                           xFract="0.57409357"
                           y3="1.26161"
                           yFract="0.14686705"
                           z3="7.63267"
                           zFract="0.88853742"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.47343"
                           xFract="0.98641231"
                           y3="1.38932"
                           yFract="0.16173407"
                           z3="4.3201"
                           zFract="0.5029132"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.5967"
                           xFract="0.76793767"
                           y3="6.79497"
                           yFract="0.79101876"
                           z3="2.19114"
                           zFract="0.25507586"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.46635"
                           xFract="0.51993852"
                           y3="3.94808"
                           yFract="0.45960546"
                           z3="0.05049"
                           zFract="0.00587766"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.92709"
                           xFract="0.45716197"
                           y3="8.49442"
                           yFract="0.98885581"
                           z3="4.31321"
                           zFract="0.50211112"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0153"
                           xFract="0.9330803"
                           y3="4.38779"
                           yFract="0.51079316"
                           z3="4.49754"
                           zFract="0.52356942"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0692"
                           xFract="0.47370533"
                           y3="0.27573"
                           yFract="0.03209839"
                           z3="0.20579"
                           zFract="0.02395651"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.37009"
                           xFract="0.74155746"
                           y3="2.01605"
                           yFract="0.23469322"
                           z3="1.67273"
                           zFract="0.19472651"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06611"
                           xFract="0.70617042"
                           y3="6.5964"
                           yFract="0.76790275"
                           z3="6.7538"
                           zFract="0.78622606"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.02465"
                           xFract="0.23569436"
                           y3="6.25216"
                           yFract="0.72782894"
                           z3="7.02881"
                           zFract="0.81824063"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67427"
                           xFract="0.89338018"
                           y3="4.28951"
                           yFract="0.49935215"
                           z3="7.87993"
                           zFract="0.91732155"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.10211"
                           xFract="0.24471167"
                           y3="5.80055"
                           yFract="0.67525594"
                           z3="1.96525"
                           zFract="0.22877947"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.98828"
                           xFract="0.11504805"
                           y3="8.07377"
                           yFract="0.93988693"
                           z3="3.99118"
                           zFract="0.46462284"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.25234"
                           xFract="0.2622003"
                           y3="2.38301"
                           yFract="0.27741191"
                           z3="6.64086"
                           zFract="0.77307844"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30745"
                           xFract="0.03579099"
                           y3="8.51729"
                           yFract="0.99151816"
                           z3="0.07552"
                           zFract="0.00879146"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7821"
                           xFract="0.20745854"
                           y3="2.5945"
                           yFract="0.30203197"
                           z3="1.4077"
                           zFract="0.16387373"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.00271"
                           xFract="0.81520227"
                           y3="1.60592"
                           yFract="0.186949"
                           z3="5.29998"
                           zFract="0.61698339"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.74982"
                           xFract="0.55293794"
                           y3="4.53583"
                           yFract="0.52802685"
                           z3="4.59779"
                           zFract="0.53523976"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67612"
                           xFract="0.19512115"
                           y3="2.47415"
                           yFract="0.28802174"
                           z3="3.32345"
                           zFract="0.38689079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.71944"
                           xFract="0.66581373"
                           y3="5.29089"
                           yFract="0.6159252"
                           z3="3.1808"
                           zFract="0.37028456"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.3844"
                           xFract="0.85963572"
                           y3="5.61676"
                           yFract="0.65386051"
                           z3="0.86984"
                           zFract="0.10126016"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.18652"
                           xFract="0.83660003"
                           y3="3.1252"
                           yFract="0.36381203"
                           z3="3.07829"
                           zFract="0.35835112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.27393"
                           xFract="0.73036324"
                           y3="3.3115"
                           yFract="0.38549966"
                           z3="0.32279"
                           zFract="0.03757676"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.11033"
                           xFract="0.94414297"
                           y3="0.92923"
                           yFract="0.10817389"
                           z3="1.52989"
                           zFract="0.17809816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66438"
                           xFract="0.65940406"
                           y3="0.72544"
                           yFract="0.08445021"
                           z3="3.96656"
                           zFract="0.46175677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52353"
                           xFract="0.64300738"
                           y3="8.2246"
                           yFract="0.95744542"
                           z3="1.16241"
                           zFract="0.13531894"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.96962"
                           xFract="0.92776258"
                           y3="7.55148"
                           yFract="0.8790859"
                           z3="3.02896"
                           zFract="0.3526085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07532"
                           xFract="0.35800538"
                           y3="7.06703"
                           yFract="0.82268992"
                           z3="8.37176"
                           zFract="0.97457666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73636"
                           xFract="0.20213383"
                           y3="7.05198"
                           yFract="0.82093791"
                           z3="5.45619"
                           zFract="0.63516817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95213"
                           xFract="0.34366454"
                           y3="4.38826"
                           yFract="0.51084787"
                           z3="3.98265"
                           zFract="0.46362984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53498"
                           xFract="0.06227831"
                           y3="5.28495"
                           yFract="0.61523371"
                           z3="7.31131"
                           zFract="0.85112714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60193"
                           xFract="0.76854651"
                           y3="3.12924"
                           yFract="0.36428234"
                           z3="6.47929"
                           zFract="0.75426969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44999"
                           xFract="0.51803401"
                           y3="3.22228"
                           yFract="0.37511334"
                           z3="5.94637"
                           zFract="0.6922312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89173"
                           xFract="0.33663323"
                           y3="7.16468"
                           yFract="0.83405759"
                           z3="3.16401"
                           zFract="0.36832999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.98465"
                           xFract="0.11462547"
                           y3="6.97743"
                           yFract="0.81225936"
                           z3="0.98511"
                           zFract="0.11467902"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50888"
                           xFract="0.40847714"
                           y3="4.00309"
                           yFract="0.46600931"
                           z3="1.54375"
                           zFract="0.17971164"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.77826"
                           xFract="0.09059911"
                           y3="5.27755"
                           yFract="0.61437226"
                           z3="3.27629"
                           zFract="0.38140078"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00262"
                           xFract="0.582367"
                           y3="5.72238"
                           yFract="0.66615598"
                           z3="8.42765"
                           zFract="0.98108295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.93268"
                           xFract="0.80704991"
                           y3="5.81712"
                           yFract="0.67718489"
                           z3="5.2480"
                           zFract="0.61093227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77948"
                           xFract="0.32356593"
                           y3="4.18676"
                           yFract="0.48739078"
                           z3="7.28692"
                           zFract="0.84828784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.98843"
                           xFract="0.11506551"
                           y3="3.44117"
                           yFract="0.40059485"
                           z3="5.40461"
                           zFract="0.62916362"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1896"
                           xFract="0.37130899"
                           y3="1.11699"
                           yFract="0.13003149"
                           z3="5.66174"
                           zFract="0.65909674"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33173"
                           xFract="0.15502988"
                           y3="1.30441"
                           yFract="0.1518495"
                           z3="7.78601"
                           zFract="0.9063881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.22526"
                           xFract="0.60828505"
                           y3="8.03849"
                           yFract="0.9357799"
                           z3="5.85071"
                           zFract="0.68109519"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.54379"
                           xFract="0.87819069"
                           y3="7.40362"
                           yFract="0.86187316"
                           z3="7.68709"
                           zFract="0.89487259"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6003"
                           xFract="0.53553196"
                           y3="2.3843"
                           yFract="0.27756208"
                           z3="3.48653"
                           zFract="0.40587532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.11682"
                           xFract="0.0135993"
                           y3="3.26025"
                           yFract="0.37953352"
                           z3="0.51707"
                           zFract="0.06019336"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.39534"
                           xFract="0.39525967"
                           y3="1.49116"
                           yFract="0.17358951"
                           z3="1.56059"
                           zFract="0.18167203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.92538"
                           xFract="0.5733753"
                           y3="1.26264"
                           yFract="0.14698695"
                           z3="7.63088"
                           zFract="0.88832905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.47996"
                           xFract="0.98717249"
                           y3="1.38815"
                           yFract="0.16159787"
                           z3="4.32157"
                           zFract="0.50308433"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59877"
                           xFract="0.76817865"
                           y3="6.78894"
                           yFract="0.79031679"
                           z3="2.18807"
                           zFract="0.25471848"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.46061"
                           xFract="0.51927031"
                           y3="3.95756"
                           yFract="0.46070905"
                           z3="0.0593"
                           zFract="0.00690326"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.90898"
                           xFract="0.45505374"
                           y3="8.49216"
                           yFract="0.98859272"
                           z3="4.30081"
                           zFract="0.50066761"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0187"
                           xFract="0.9334761"
                           y3="4.39791"
                           yFract="0.51197125"
                           z3="4.48741"
                           zFract="0.52239016"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06844"
                           xFract="0.47361686"
                           y3="0.27255"
                           yFract="0.0317282"
                           z3="0.19519"
                           zFract="0.02272254"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.3679"
                           xFract="0.74130252"
                           y3="2.01032"
                           yFract="0.23402617"
                           z3="1.67075"
                           zFract="0.19449602"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05765"
                           xFract="0.70518557"
                           y3="6.61063"
                           yFract="0.7695593"
                           z3="6.74414"
                           zFract="0.78510152"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.00351"
                           xFract="0.23323341"
                           y3="6.26992"
                           yFract="0.72989643"
                           z3="7.03848"
                           zFract="0.81936634"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67577"
                           xFract="0.8935548"
                           y3="4.28853"
                           yFract="0.49923807"
                           z3="7.87082"
                           zFract="0.91626104"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.12361"
                           xFract="0.24721453"
                           y3="5.7892"
                           yFract="0.67393466"
                           z3="1.96353"
                           zFract="0.22857924"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.97313"
                           xFract="0.1132844"
                           y3="8.07062"
                           yFract="0.93952023"
                           z3="3.9944"
                           zFract="0.46499769"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.25857"
                           xFract="0.26292555"
                           y3="2.38197"
                           yFract="0.27729084"
                           z3="6.62476"
                           zFract="0.7712042"/>
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                           id="a45"
                           x3="0.31206"
                           xFract="0.03632765"
                           y3="8.50816"
                           yFract="0.99045532"
                           z3="0.07816"
                           zFract="0.00909879"/>
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                           id="a46"
                           x3="1.7765"
                           xFract="0.20680663"
                           y3="2.58529"
                           yFract="0.30095981"
                           z3="1.40105"
                           zFract="0.16309959"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.01068"
                           xFract="0.81613008"
                           y3="1.60345"
                           yFract="0.18666146"
                           z3="5.29319"
                           zFract="0.61619295"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.74314"
                           xFract="0.55216031"
                           y3="4.52643"
                           yFract="0.52693257"
                           z3="4.60584"
                           zFract="0.53617688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67597"
                           xFract="0.19510369"
                           y3="2.47825"
                           yFract="0.28849903"
                           z3="3.32129"
                           zFract="0.38663934"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.72261"
                           xFract="0.66618276"
                           y3="5.28986"
                           yFract="0.61580529"
                           z3="3.18231"
                           zFract="0.37046034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.37954"
                           xFract="0.85906995"
                           y3="5.6133"
                           yFract="0.65345772"
                           z3="0.87487"
                           zFract="0.10184572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.17959"
                           xFract="0.8357933"
                           y3="3.11902"
                           yFract="0.3630926"
                           z3="3.07972"
                           zFract="0.35851759"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.27628"
                           xFract="0.73063681"
                           y3="3.31379"
                           yFract="0.38576624"
                           z3="0.33231"
                           zFract="0.038685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.10649"
                           xFract="0.94369595"
                           y3="0.93644"
                           yFract="0.10901323"
                           z3="1.52729"
                           zFract="0.17779549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66116"
                           xFract="0.65902922"
                           y3="0.72555"
                           yFract="0.08446302"
                           z3="3.96826"
                           zFract="0.46195467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5240"
                           xFract="0.64306209"
                           y3="8.22987"
                           yFract="0.95805891"
                           z3="1.16326"
                           zFract="0.13541789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.97314"
                           xFract="0.92817235"
                           y3="7.53488"
                           yFract="0.87715346"
                           z3="3.02252"
                           zFract="0.3518588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07495"
                           xFract="0.35796231"
                           y3="7.07789"
                           yFract="0.82395415"
                           z3="8.37611"
                           zFract="0.97508306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74515"
                           xFract="0.2031571"
                           y3="7.05527"
                           yFract="0.82132091"
                           z3="5.46321"
                           zFract="0.63598538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.95781"
                           xFract="0.34432576"
                           y3="4.38022"
                           yFract="0.50991192"
                           z3="3.97631"
                           zFract="0.46289179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53449"
                           xFract="0.06222126"
                           y3="5.28819"
                           yFract="0.61561088"
                           z3="7.31363"
                           zFract="0.85139721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60034"
                           xFract="0.76836141"
                           y3="3.12207"
                           yFract="0.36344766"
                           z3="6.48005"
                           zFract="0.75435817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44947"
                           xFract="0.51797348"
                           y3="3.21733"
                           yFract="0.3745371"
                           z3="5.94831"
                           zFract="0.69245704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89198"
                           xFract="0.33666233"
                           y3="7.16781"
                           yFract="0.83442196"
                           z3="3.16503"
                           zFract="0.36844873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.98905"
                           xFract="0.11513768"
                           y3="6.97798"
                           yFract="0.81232339"
                           z3="0.98713"
                           zFract="0.11491417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50986"
                           xFract="0.40859122"
                           y3="4.00011"
                           yFract="0.4656624"
                           z3="1.54025"
                           zFract="0.1793042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.78501"
                           xFract="0.0913849"
                           y3="5.28348"
                           yFract="0.61506258"
                           z3="3.27613"
                           zFract="0.38138215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00014"
                           xFract="0.58207829"
                           y3="5.72267"
                           yFract="0.66618974"
                           z3="8.42765"
                           zFract="0.98108295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.92774"
                           xFract="0.80647483"
                           y3="5.81669"
                           yFract="0.67713484"
                           z3="5.24339"
                           zFract="0.61039561"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77842"
                           xFract="0.32344254"
                           y3="4.19167"
                           yFract="0.48796236"
                           z3="7.29263"
                           zFract="0.84895255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.97807"
                           xFract="0.11385948"
                           y3="3.44743"
                           yFract="0.4013236"
                           z3="5.40798"
                           zFract="0.62955593"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.19502"
                           xFract="0.37193994"
                           y3="1.11392"
                           yFract="0.1296741"
                           z3="5.66619"
                           zFract="0.65961477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33175"
                           xFract="0.15503221"
                           y3="1.30617"
                           yFract="0.15205438"
                           z3="7.77758"
                           zFract="0.90540675"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.21739"
                           xFract="0.60736889"
                           y3="8.03342"
                           yFract="0.93518969"
                           z3="5.8443"
                           zFract="0.68034898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5467"
                           xFract="0.87852945"
                           y3="7.40496"
                           yFract="0.86202916"
                           z3="7.69247"
                           zFract="0.89549889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60493"
                           xFract="0.53607095"
                           y3="2.38499"
                           yFract="0.27764241"
                           z3="3.48656"
                           zFract="0.40587881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.12003"
                           xFract="0.01397298"
                           y3="3.26098"
                           yFract="0.3796185"
                           z3="0.51558"
                           zFract="0.0600199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.40031"
                           xFract="0.39583824"
                           y3="1.49159"
                           yFract="0.17363957"
                           z3="1.55878"
                           zFract="0.18146132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.9195"
                           xFract="0.5726908"
                           y3="1.26391"
                           yFract="0.1471348"
                           z3="7.62879"
                           zFract="0.88808574"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.48658"
                           xFract="0.98794314"
                           y3="1.38669"
                           yFract="0.16142791"
                           z3="4.32295"
                           zFract="0.50324498"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59986"
                           xFract="0.76830554"
                           y3="6.78269"
                           yFract="0.78958921"
                           z3="2.18456"
                           zFract="0.25430987"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.45507"
                           xFract="0.51862539"
                           y3="3.96696"
                           yFract="0.46180333"
                           z3="0.06698"
                           zFract="0.0077973"/>
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                           id="a35"
                           x3="3.89131"
                           xFract="0.45299673"
                           y3="8.48984"
                           yFract="0.98832264"
                           z3="4.28873"
                           zFract="0.49926135"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.02246"
                           xFract="0.93391381"
                           y3="4.40801"
                           yFract="0.51314702"
                           z3="4.47694"
                           zFract="0.52117133"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06684"
                           xFract="0.4734306"
                           y3="0.2684"
                           yFract="0.03124509"
                           z3="0.18568"
                           zFract="0.02161545"/>
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                           id="a38"
                           x3="6.36602"
                           xFract="0.74108366"
                           y3="2.00428"
                           yFract="0.23332304"
                           z3="1.66953"
                           zFract="0.19435399"/>
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                           id="a39"
                           x3="6.04947"
                           xFract="0.70423331"
                           y3="6.62499"
                           yFract="0.77123098"
                           z3="6.73497"
                           zFract="0.78403401"/>
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                           id="a40"
                           x3="1.98349"
                           xFract="0.23090283"
                           y3="6.28707"
                           yFract="0.7318929"
                           z3="7.04833"
                           zFract="0.820513"/>
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                           id="a41"
                           x3="7.67701"
                           xFract="0.89369915"
                           y3="4.28752"
                           yFract="0.49912049"
                           z3="7.86171"
                           zFract="0.91520052"/>
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                           x3="2.14479"
                           xFract="0.24968015"
                           y3="5.77808"
                           yFract="0.67264015"
                           z3="1.96217"
                           zFract="0.22842092"/>
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                           id="a43"
                           x3="0.95788"
                           xFract="0.11150911"
                           y3="8.06776"
                           yFract="0.9391873"
                           z3="3.99758"
                           zFract="0.46536788"/>
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                           id="a44"
                           x3="2.26437"
                           xFract="0.26360074"
                           y3="2.3815"
                           yFract="0.27723613"
                           z3="6.60879"
                           zFract="0.7693451"/>
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                           x3="0.31643"
                           xFract="0.03683638"
                           y3="8.49908"
                           yFract="0.98939829"
                           z3="0.08045"
                           zFract="0.00936538"/>
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                           x3="1.77068"
                           xFract="0.20612911"
                           y3="2.57627"
                           yFract="0.29990977"
                           z3="1.3945"
                           zFract="0.16233709"/>
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                           x3="7.01749"
                           xFract="0.81692285"
                           y3="1.60129"
                           yFract="0.18641001"
                           z3="5.28684"
                           zFract="0.61545373"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.73657"
                           xFract="0.55139548"
                           y3="4.51714"
                           yFract="0.5258511"
                           z3="4.61352"
                           zFract="0.53707093"/>
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                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67589"
                           xFract="0.19509438"
                           y3="2.4823"
                           yFract="0.2889705"
                           z3="3.3190"
                           zFract="0.38637275"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.72566"
                           xFract="0.66653782"
                           y3="5.28893"
                           yFract="0.61569703"
                           z3="3.18373"
                           zFract="0.37062565"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.37474"
                           xFract="0.85851117"
                           y3="5.60983"
                           yFract="0.65305377"
                           z3="0.87983"
                           zFract="0.10242312"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.17277"
                           xFract="0.83499936"
                           y3="3.11296"
                           yFract="0.36238714"
                           z3="3.08112"
                           zFract="0.35868057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.27857"
                           xFract="0.7309034"
                           y3="3.31603"
                           yFract="0.38602701"
                           z3="0.34175"
                           zFract="0.03978394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.10259"
                           xFract="0.94324194"
                           y3="0.94364"
                           yFract="0.1098514"
                           z3="1.5247"
                           zFract="0.17749398"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65835"
                           xFract="0.6587021"
                           y3="0.72526"
                           yFract="0.08442926"
                           z3="3.97007"
                           zFract="0.46216537"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52453"
                           xFract="0.64312379"
                           y3="8.23488"
                           yFract="0.95864214"
                           z3="1.16419"
                           zFract="0.13552615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.97686"
                           xFract="0.92860541"
                           y3="7.51855"
                           yFract="0.87525244"
                           z3="3.0164"
                           zFract="0.35114636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07464"
                           xFract="0.35792622"
                           y3="7.08883"
                           yFract="0.82522771"
                           z3="8.38038"
                           zFract="0.97558014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75367"
                           xFract="0.20414893"
                           y3="7.05868"
                           yFract="0.82171787"
                           z3="5.46993"
                           zFract="0.63676767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96346"
                           xFract="0.34498349"
                           y3="4.37236"
                           yFract="0.50899692"
                           z3="3.97011"
                           zFract="0.46217003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.5339"
                           xFract="0.06215258"
                           y3="5.29135"
                           yFract="0.61597875"
                           z3="7.31597"
                           zFract="0.85166962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59906"
                           xFract="0.76821241"
                           y3="3.11483"
                           yFract="0.36260483"
                           z3="6.48077"
                           zFract="0.75444198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44889"
                           xFract="0.51790596"
                           y3="3.21237"
                           yFract="0.3739597"
                           z3="5.95016"
                           zFract="0.6926724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89226"
                           xFract="0.33669492"
                           y3="7.17094"
                           yFract="0.83478633"
                           z3="3.16605"
                           zFract="0.36856748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.99343"
                           xFract="0.11564757"
                           y3="6.97852"
                           yFract="0.81238625"
                           z3="0.98921"
                           zFract="0.11515631"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51057"
                           xFract="0.40867388"
                           y3="3.9972"
                           yFract="0.46532364"
                           z3="1.53712"
                           zFract="0.17893983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.79165"
                           xFract="0.09215788"
                           y3="5.28926"
                           yFract="0.61573545"
                           z3="3.27596"
                           zFract="0.38136236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99784"
                           xFract="0.58181054"
                           y3="5.72303"
                           yFract="0.66623165"
                           z3="8.42751"
                           zFract="0.98106666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.92292"
                           xFract="0.80591372"
                           y3="5.8162"
                           yFract="0.67707779"
                           z3="5.23895"
                           zFract="0.60987874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77731"
                           xFract="0.32331332"
                           y3="4.19662"
                           yFract="0.4885386"
                           z3="7.29832"
                           zFract="0.84961494"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.96781"
                           xFract="0.11266508"
                           y3="3.45364"
                           yFract="0.40204652"
                           z3="5.41135"
                           zFract="0.62994823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2004"
                           xFract="0.37256624"
                           y3="1.11077"
                           yFract="0.1293074"
                           z3="5.67039"
                           zFract="0.6601037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3317"
                           xFract="0.15502639"
                           y3="1.30776"
                           yFract="0.15223948"
                           z3="7.7693"
                           zFract="0.90444285"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2095"
                           xFract="0.60645039"
                           y3="8.0283"
                           yFract="0.93459366"
                           z3="5.83797"
                           zFract="0.67961209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.54957"
                           xFract="0.87886355"
                           y3="7.40638"
                           yFract="0.86219446"
                           z3="7.69778"
                           zFract="0.89611704"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60919"
                           xFract="0.53656686"
                           y3="2.38625"
                           yFract="0.27778909"
                           z3="3.48644"
                           zFract="0.40586484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.12342"
                           xFract="0.01436762"
                           y3="3.26168"
                           yFract="0.37969999"
                           z3="0.51417"
                           zFract="0.05985576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.40516"
                           xFract="0.39640284"
                           y3="1.49197"
                           yFract="0.17368381"
                           z3="1.55693"
                           zFract="0.18124596"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.9139"
                           xFract="0.57203889"
                           y3="1.26543"
                           yFract="0.14731174"
                           z3="7.62642"
                           zFract="0.88780985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.49331"
                           xFract="0.98872659"
                           y3="1.38493"
                           yFract="0.16122302"
                           z3="4.32425"
                           zFract="0.50339632"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59992"
                           xFract="0.76831252"
                           y3="6.77626"
                           yFract="0.78884068"
                           z3="2.18064"
                           zFract="0.25385353"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.44984"
                           xFract="0.51801655"
                           y3="3.97622"
                           yFract="0.46288131"
                           z3="0.07341"
                           zFract="0.00854583"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.87417"
                           xFract="0.45100142"
                           y3="8.48749"
                           yFract="0.98804907"
                           z3="4.27703"
                           zFract="0.49789932"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.02654"
                           xFract="0.93438878"
                           y3="4.41807"
                           yFract="0.51431813"
                           z3="4.46616"
                           zFract="0.5199164"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06441"
                           xFract="0.47314772"
                           y3="0.26326"
                           yFract="0.03064673"
                           z3="0.17732"
                           zFract="0.02064225"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36445"
                           xFract="0.74090089"
                           y3="1.99795"
                           yFract="0.23258615"
                           z3="1.66906"
                           zFract="0.19429928"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04166"
                           xFract="0.70332413"
                           y3="6.63937"
                           yFract="0.77290499"
                           z3="6.72637"
                           zFract="0.78303287"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.96467"
                           xFract="0.22871195"
                           y3="6.30363"
                           yFract="0.73382069"
                           z3="7.05841"
                           zFract="0.82168644"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67796"
                           xFract="0.89380974"
                           y3="4.28644"
                           yFract="0.49899476"
                           z3="7.85265"
                           zFract="0.91414582"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.1656"
                           xFract="0.25210269"
                           y3="5.76726"
                           yFract="0.67138057"
                           z3="1.96118"
                           zFract="0.22830567"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.94259"
                           xFract="0.10972916"
                           y3="8.06519"
                           yFract="0.93888812"
                           z3="4.00072"
                           zFract="0.46573341"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.26967"
                           xFract="0.26421773"
                           y3="2.38163"
                           yFract="0.27725126"
                           z3="6.59304"
                           zFract="0.7675116"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32054"
                           xFract="0.03731483"
                           y3="8.49017"
                           yFract="0.98836106"
                           z3="0.0824"
                           zFract="0.00959238"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.76466"
                           xFract="0.2054283"
                           y3="2.56744"
                           yFract="0.29888185"
                           z3="1.38807"
                           zFract="0.16158856"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.0231"
                           xFract="0.81757592"
                           y3="1.59944"
                           yFract="0.18619465"
                           z3="5.28095"
                           zFract="0.61476806"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.73018"
                           xFract="0.5506516"
                           y3="4.50804"
                           yFract="0.52479175"
                           z3="4.62073"
                           zFract="0.53791026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67588"
                           xFract="0.19509321"
                           y3="2.48632"
                           yFract="0.28943848"
                           z3="3.31658"
                           zFract="0.38609103"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.7286"
                           xFract="0.66688007"
                           y3="5.28808"
                           yFract="0.61559808"
                           z3="3.18509"
                           zFract="0.37078397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.36999"
                           xFract="0.85795822"
                           y3="5.60636"
                           yFract="0.65264982"
                           z3="0.88471"
                           zFract="0.10299121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.16606"
                           xFract="0.83421824"
                           y3="3.10703"
                           yFract="0.36169682"
                           z3="3.08248"
                           zFract="0.35883889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28078"
                           xFract="0.73116067"
                           y3="3.31822"
                           yFract="0.38628195"
                           z3="0.35111"
                           zFract="0.04087356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.09863"
                           xFract="0.94278095"
                           y3="0.95081"
                           yFract="0.11068607"
                           z3="1.52211"
                           zFract="0.17719248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65592"
                           xFract="0.65841922"
                           y3="0.72458"
                           yFract="0.0843501"
                           z3="3.97198"
                           zFract="0.46238772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52512"
                           xFract="0.64319247"
                           y3="8.23966"
                           yFract="0.95919859"
                           z3="1.1652"
                           zFract="0.13564373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98077"
                           xFract="0.92906058"
                           y3="7.50249"
                           yFract="0.87338286"
                           z3="3.0106"
                           zFract="0.35047117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07441"
                           xFract="0.35789944"
                           y3="7.09983"
                           yFract="0.82650824"
                           z3="8.38455"
                           zFract="0.97606558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76193"
                           xFract="0.2051105"
                           y3="7.06219"
                           yFract="0.82212648"
                           z3="5.47633"
                           zFract="0.63751271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.96906"
                           xFract="0.3456354"
                           y3="4.36467"
                           yFract="0.50810171"
                           z3="3.96404"
                           zFract="0.46146341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53319"
                           xFract="0.06206993"
                           y3="5.29442"
                           yFract="0.61633613"
                           z3="7.31832"
                           zFract="0.85194319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59809"
                           xFract="0.76809949"
                           y3="3.10756"
                           yFract="0.36175851"
                           z3="6.48146"
                           zFract="0.75452231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44823"
                           xFract="0.51782913"
                           y3="3.20739"
                           yFract="0.37337996"
                           z3="5.95194"
                           zFract="0.69287961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89256"
                           xFract="0.33672985"
                           y3="7.17405"
                           yFract="0.83514837"
                           z3="3.16705"
                           zFract="0.36868389"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.99779"
                           xFract="0.11615513"
                           y3="6.97903"
                           yFract="0.81244562"
                           z3="0.99134"
                           zFract="0.11540427"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51098"
                           xFract="0.4087216"
                           y3="3.99436"
                           yFract="0.46499303"
                           z3="1.53437"
                           zFract="0.17861969"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.79817"
                           xFract="0.09291688"
                           y3="5.29487"
                           yFract="0.61638852"
                           z3="3.27578"
                           zFract="0.38134141"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99572"
                           xFract="0.58156375"
                           y3="5.72347"
                           yFract="0.66628287"
                           z3="8.42722"
                           zFract="0.9810329"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.91822"
                           xFract="0.80536659"
                           y3="5.81566"
                           yFract="0.67701493"
                           z3="5.23468"
                           zFract="0.60938166"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77616"
                           xFract="0.32317945"
                           y3="4.20158"
                           yFract="0.48911601"
                           z3="7.3040"
                           zFract="0.85027616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.95767"
                           xFract="0.11148466"
                           y3="3.45979"
                           yFract="0.40276245"
                           z3="5.4147"
                           zFract="0.63033822"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.20573"
                           xFract="0.37318672"
                           y3="1.10751"
                           yFract="0.1289279"
                           z3="5.67433"
                           zFract="0.66056237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33156"
                           xFract="0.15501009"
                           y3="1.3092"
                           yFract="0.15240711"
                           z3="7.76119"
                           zFract="0.90349875"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.20157"
                           xFract="0.60552724"
                           y3="8.02316"
                           yFract="0.9339953"
                           z3="5.8317"
                           zFract="0.67888219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.55236"
                           xFract="0.87918835"
                           y3="7.40789"
                           yFract="0.86237025"
                           z3="7.70301"
                           zFract="0.89672587"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61308"
                           xFract="0.53701971"
                           y3="2.38807"
                           yFract="0.27800096"
                           z3="3.48616"
                           zFract="0.40583225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.12698"
                           xFract="0.01478205"
                           y3="3.26235"
                           yFract="0.37977799"
                           z3="0.51284"
                           zFract="0.05970093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.40991"
                           xFract="0.3969558"
                           y3="1.49228"
                           yFract="0.17371989"
                           z3="1.55506"
                           zFract="0.18102827"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.9086"
                           xFract="0.5714219"
                           y3="1.2672"
                           yFract="0.14751779"
                           z3="7.62376"
                           zFract="0.88750019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.50013"
                           xFract="0.98952052"
                           y3="1.38287"
                           yFract="0.16098321"
                           z3="4.32547"
                           zFract="0.50353834"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59894"
                           xFract="0.76819844"
                           y3="6.76967"
                           yFract="0.78807352"
                           z3="2.17633"
                           zFract="0.2533518"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.44501"
                           xFract="0.51745428"
                           y3="3.98528"
                           yFract="0.46393601"
                           z3="0.0785"
                           zFract="0.00913837"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.85763"
                           xFract="0.44907596"
                           y3="8.48516"
                           yFract="0.98777783"
                           z3="4.26572"
                           zFract="0.4965827"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.03092"
                           xFract="0.93489866"
                           y3="4.42806"
                           yFract="0.51548109"
                           z3="4.45511"
                           zFract="0.51863004"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06117"
                           xFract="0.47277054"
                           y3="0.25717"
                           yFract="0.02993778"
                           z3="0.17014"
                           zFract="0.01980641"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36317"
                           xFract="0.74075188"
                           y3="1.99133"
                           yFract="0.2318155"
                           z3="1.66933"
                           zFract="0.19433071"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0343"
                           xFract="0.70246734"
                           y3="6.65367"
                           yFract="0.77456969"
                           z3="6.71837"
                           zFract="0.78210157"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.94714"
                           xFract="0.22667124"
                           y3="6.31964"
                           yFract="0.73568445"
                           z3="7.06877"
                           zFract="0.82289247"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.6786"
                           xFract="0.89388425"
                           y3="4.28528"
                           yFract="0.49885972"
                           z3="7.84369"
                           zFract="0.91310277"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.18595"
                           xFract="0.25447168"
                           y3="5.75681"
                           yFract="0.67016406"
                           z3="1.96055"
                           zFract="0.22823233"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.92731"
                           xFract="0.10795038"
                           y3="8.06293"
                           yFract="0.93862502"
                           z3="4.00384"
                           zFract="0.46609662"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.27441"
                           xFract="0.26476952"
                           y3="2.38242"
                           yFract="0.27734323"
                           z3="6.57759"
                           zFract="0.76571303"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.3244"
                           xFract="0.03776418"
                           y3="8.48152"
                           yFract="0.98735409"
                           z3="0.0840"
                           zFract="0.00977864"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.75845"
                           xFract="0.20470538"
                           y3="2.55877"
                           yFract="0.29787255"
                           z3="1.38177"
                           zFract="0.16085516"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.02748"
                           xFract="0.81808581"
                           y3="1.59793"
                           yFract="0.18601886"
                           z3="5.27553"
                           zFract="0.6141371"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.72403"
                           xFract="0.54993566"
                           y3="4.49919"
                           yFract="0.5237615"
                           z3="4.62745"
                           zFract="0.53869256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67593"
                           xFract="0.19509903"
                           y3="2.49029"
                           yFract="0.28990063"
                           z3="3.31403"
                           zFract="0.38579418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73141"
                           xFract="0.66720719"
                           y3="5.28731"
                           yFract="0.61550844"
                           z3="3.18638"
                           zFract="0.37093414"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.36531"
                           xFract="0.85741341"
                           y3="5.60288"
                           yFract="0.6522447"
                           z3="0.88948"
                           zFract="0.1035465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.15947"
                           xFract="0.83345108"
                           y3="3.10122"
                           yFract="0.36102046"
                           z3="3.08382"
                           zFract="0.35899488"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28292"
                           xFract="0.73140979"
                           y3="3.32037"
                           yFract="0.38653224"
                           z3="0.36036"
                           zFract="0.04195037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.09462"
                           xFract="0.94231413"
                           y3="0.95794"
                           yFract="0.11151609"
                           z3="1.5195"
                           zFract="0.17688864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65386"
                           xFract="0.65817941"
                           y3="0.72351"
                           yFract="0.08422553"
                           z3="3.9740"
                           zFract="0.46262287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52576"
                           xFract="0.64326698"
                           y3="8.24419"
                           yFract="0.95972594"
                           z3="1.16628"
                           zFract="0.13576945"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98487"
                           xFract="0.92953787"
                           y3="7.48672"
                           yFract="0.87154704"
                           z3="3.00511"
                           zFract="0.34983206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07425"
                           xFract="0.35788082"
                           y3="7.11089"
                           yFract="0.82779576"
                           z3="8.38861"
                           zFract="0.97653821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76991"
                           xFract="0.20603947"
                           y3="7.06581"
                           yFract="0.82254789"
                           z3="5.48239"
                           zFract="0.63821817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.9746"
                           xFract="0.34628032"
                           y3="4.35716"
                           yFract="0.50722745"
                           z3="3.95812"
                           zFract="0.46077424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53235"
                           xFract="0.06197214"
                           y3="5.2974"
                           yFract="0.61668304"
                           z3="7.32068"
                           zFract="0.85221792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59741"
                           xFract="0.76802032"
                           y3="3.10023"
                           yFract="0.36090521"
                           z3="6.48213"
                           zFract="0.7546003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44751"
                           xFract="0.51774531"
                           y3="3.20239"
                           yFract="0.3727979"
                           z3="5.95365"
                           zFract="0.69307868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89288"
                           xFract="0.3367671"
                           y3="7.17713"
                           yFract="0.83550692"
                           z3="3.16802"
                           zFract="0.36879681"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.00213"
                           xFract="0.11666036"
                           y3="6.97949"
                           yFract="0.81249917"
                           z3="0.99355"
                           zFract="0.11566154"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51109"
                           xFract="0.40873441"
                           y3="3.9916"
                           yFract="0.46467173"
                           z3="1.53203"
                           zFract="0.17834729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.8046"
                           xFract="0.09366542"
                           y3="5.30031"
                           yFract="0.6170218"
                           z3="3.27559"
                           zFract="0.38131929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99378"
                           xFract="0.58133791"
                           y3="5.72402"
                           yFract="0.6663469"
                           z3="8.42678"
                           zFract="0.98098167"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.91365"
                           xFract="0.80483458"
                           y3="5.81509"
                           yFract="0.67694858"
                           z3="5.2306"
                           zFract="0.60890669"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77497"
                           xFract="0.32304091"
                           y3="4.20655"
                           yFract="0.48969458"
                           z3="7.30966"
                           zFract="0.85093506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.94764"
                           xFract="0.11031705"
                           y3="3.46588"
                           yFract="0.40347141"
                           z3="5.41804"
                           zFract="0.63072703"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21102"
                           xFract="0.37380254"
                           y3="1.10416"
                           yFract="0.12853791"
                           z3="5.67801"
                           zFract="0.66099077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33134"
                           xFract="0.15498448"
                           y3="1.31047"
                           yFract="0.15255496"
                           z3="7.75324"
                           zFract="0.90257327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.19359"
                           xFract="0.60459827"
                           y3="8.01801"
                           yFract="0.93339578"
                           z3="5.82549"
                           zFract="0.67815927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.55509"
                           xFract="0.87950615"
                           y3="7.40947"
                           yFract="0.86255418"
                           z3="7.70815"
                           zFract="0.89732423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61658"
                           xFract="0.53742715"
                           y3="2.39045"
                           yFract="0.27827802"
                           z3="3.48574"
                           zFract="0.40578336"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1307"
                           xFract="0.0152151"
                           y3="3.26299"
                           yFract="0.37985249"
                           z3="0.51158"
                           zFract="0.05955426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.41454"
                           xFract="0.39749479"
                           y3="1.49254"
                           yFract="0.17375016"
                           z3="1.55317"
                           zFract="0.18080825"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.90358"
                           xFract="0.57083751"
                           y3="1.2692"
                           yFract="0.14775062"
                           z3="7.62083"
                           zFract="0.8871591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.50706"
                           xFract="0.99032726"
                           y3="1.38052"
                           yFract="0.16070964"
                           z3="4.3266"
                           zFract="0.50366989"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59691"
                           xFract="0.76796212"
                           y3="6.76297"
                           yFract="0.78729356"
                           z3="2.17168"
                           zFract="0.25281048"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.44067"
                           xFract="0.51694905"
                           y3="3.99411"
                           yFract="0.46496393"
                           z3="0.08215"
                           zFract="0.00956328"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.84176"
                           xFract="0.4472285"
                           y3="8.48289"
                           yFract="0.98751357"
                           z3="4.25486"
                           zFract="0.49531846"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.03556"
                           xFract="0.93543882"
                           y3="4.43798"
                           yFract="0.5166359"
                           z3="4.44382"
                           zFract="0.51731575"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.05715"
                           xFract="0.47230256"
                           y3="0.25015"
                           yFract="0.02912056"
                           z3="0.16415"
                           zFract="0.0191091"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36215"
                           xFract="0.74063314"
                           y3="1.98442"
                           yFract="0.23101109"
                           z3="1.67031"
                           zFract="0.19444479"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02748"
                           xFract="0.70167341"
                           y3="6.6678"
                           yFract="0.77621459"
                           z3="6.71105"
                           zFract="0.78124943"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.93094"
                           xFract="0.22478536"
                           y3="6.33514"
                           yFract="0.73748884"
                           z3="7.07944"
                           zFract="0.82413459"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67891"
                           xFract="0.89392033"
                           y3="4.28401"
                           yFract="0.49871188"
                           z3="7.83488"
                           zFract="0.91207718"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.20579"
                           xFract="0.25678131"
                           y3="5.74677"
                           yFract="0.66899528"
                           z3="1.9603"
                           zFract="0.22820323"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.91208"
                           xFract="0.10617742"
                           y3="8.06096"
                           yFract="0.93839569"
                           z3="4.00697"
                           zFract="0.46646099"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.27854"
                           xFract="0.26525031"
                           y3="2.3839"
                           yFract="0.27751552"
                           z3="6.5625"
                           zFract="0.76395637"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32798"
                           xFract="0.03818094"
                           y3="8.47322"
                           yFract="0.98638787"
                           z3="0.08527"
                           zFract="0.00992649"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.75209"
                           xFract="0.203965"
                           y3="2.55025"
                           yFract="0.29688072"
                           z3="1.37563"
                           zFract="0.16014039"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.03063"
                           xFract="0.8184525"
                           y3="1.59675"
                           yFract="0.1858815"
                           z3="5.27056"
                           zFract="0.61355853"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.7182"
                           xFract="0.54925698"
                           y3="4.49063"
                           yFract="0.52276501"
                           z3="4.63361"
                           zFract="0.53940966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67604"
                           xFract="0.19511184"
                           y3="2.49422"
                           yFract="0.29035813"
                           z3="3.31135"
                           zFract="0.3854822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73408"
                           xFract="0.66751801"
                           y3="5.2866"
                           yFract="0.61542579"
                           z3="3.18761"
                           zFract="0.37107733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.3607"
                           xFract="0.85687674"
                           y3="5.59938"
                           yFract="0.65183726"
                           z3="0.89415"
                           zFract="0.10409015"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.1530"
                           xFract="0.83269789"
                           y3="3.09555"
                           yFract="0.3603604"
                           z3="3.08514"
                           zFract="0.35914855"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28499"
                           xFract="0.73165076"
                           y3="3.32246"
                           yFract="0.38677554"
                           z3="0.36952"
                           zFract="0.04301671"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.09058"
                           xFract="0.94184383"
                           y3="0.96502"
                           yFract="0.11234029"
                           z3="1.51689"
                           zFract="0.1765848"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65217"
                           xFract="0.65798267"
                           y3="0.72206"
                           yFract="0.08405674"
                           z3="3.97613"
                           zFract="0.46287083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52645"
                           xFract="0.6433473"
                           y3="8.2485"
                           yFract="0.96022767"
                           z3="1.16744"
                           zFract="0.13590449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.98914"
                           xFract="0.93003495"
                           y3="7.47124"
                           yFract="0.86974497"
                           z3="2.99993"
                           zFract="0.34922905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07416"
                           xFract="0.35787034"
                           y3="7.1220"
                           yFract="0.82908911"
                           z3="8.39256"
                           zFract="0.97699804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77762"
                           xFract="0.20693701"
                           y3="7.06956"
                           yFract="0.82298444"
                           z3="5.48811"
                           zFract="0.63888405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98007"
                           xFract="0.3469171"
                           y3="4.34984"
                           yFract="0.50637531"
                           z3="3.95233"
                           zFract="0.46010022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53138"
                           xFract="0.06185922"
                           y3="5.30026"
                           yFract="0.61701598"
                           z3="7.32307"
                           zFract="0.85249615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59704"
                           xFract="0.76797725"
                           y3="3.09287"
                           yFract="0.36004842"
                           z3="6.48278"
                           zFract="0.75467597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44671"
                           xFract="0.51765218"
                           y3="3.19737"
                           yFract="0.37221351"
                           z3="5.9553"
                           zFract="0.69327076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89321"
                           xFract="0.33680552"
                           y3="7.18017"
                           yFract="0.83586081"
                           z3="3.16895"
                           zFract="0.36890507"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.00647"
                           xFract="0.11716559"
                           y3="6.97988"
                           yFract="0.81254457"
                           z3="0.99585"
                           zFract="0.11592929"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51089"
                           xFract="0.40871113"
                           y3="3.9889"
                           yFract="0.46435742"
                           z3="1.53012"
                           zFract="0.17812494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.81093"
                           xFract="0.09440231"
                           y3="5.3056"
                           yFract="0.61763762"
                           z3="3.27537"
                           zFract="0.38129368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99203"
                           xFract="0.58113419"
                           y3="5.72467"
                           yFract="0.66642257"
                           z3="8.42619"
                           zFract="0.98091299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.90918"
                           xFract="0.80431422"
                           y3="5.81447"
                           yFract="0.6768764"
                           z3="5.2267"
                           zFract="0.60845269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77374"
                           xFract="0.32289773"
                           y3="4.21152"
                           yFract="0.49027315"
                           z3="7.3153"
                           zFract="0.85159162"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.93774"
                           xFract="0.10916456"
                           y3="3.4719"
                           yFract="0.40417221"
                           z3="5.42134"
                           zFract="0.63111119"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21627"
                           xFract="0.37441371"
                           y3="1.10068"
                           yFract="0.1281328"
                           z3="5.68142"
                           zFract="0.66138773"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33106"
                           xFract="0.15495189"
                           y3="1.3116"
                           yFract="0.1526865"
                           z3="7.74545"
                           zFract="0.90166642"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.18555"
                           xFract="0.60366232"
                           y3="8.01287"
                           yFract="0.93279742"
                           z3="5.81932"
                           zFract="0.677441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.55773"
                           xFract="0.87981348"
                           y3="7.41112"
                           yFract="0.86274626"
                           z3="7.7132"
                           zFract="0.89791212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61972"
                           xFract="0.53779269"
                           y3="2.39337"
                           yFract="0.27861794"
                           z3="3.48517"
                           zFract="0.405717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.13458"
                           xFract="0.01566678"
                           y3="3.26361"
                           yFract="0.37992467"
                           z3="0.51038"
                           zFract="0.05941456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.41907"
                           xFract="0.39802214"
                           y3="1.49274"
                           yFract="0.17377344"
                           z3="1.55125"
                           zFract="0.18058473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.89885"
                           xFract="0.57028688"
                           y3="1.27144"
                           yFract="0.14801138"
                           z3="7.61762"
                           zFract="0.88678542"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.51407"
                           xFract="0.99114331"
                           y3="1.37787"
                           yFract="0.16040115"
                           z3="4.32765"
                           zFract="0.50379212"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.59383"
                           xFract="0.76760357"
                           y3="6.7562"
                           yFract="0.78650545"
                           z3="2.16673"
                           zFract="0.25223424"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43688"
                           xFract="0.51650784"
                           y3="4.00266"
                           yFract="0.46595925"
                           z3="0.08432"
                           zFract="0.00981589"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.82661"
                           xFract="0.44546485"
                           y3="8.48072"
                           yFract="0.98726096"
                           z3="4.24445"
                           zFract="0.49410661"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.04044"
                           xFract="0.93600691"
                           y3="4.44781"
                           yFract="0.51778023"
                           z3="4.43232"
                           zFract="0.515977"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.0524"
                           xFract="0.47174961"
                           y3="0.24225"
                           yFract="0.0282009"
                           z3="0.15935"
                           zFract="0.01855032"/>
                     <atom elementType="O"
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                           xFract="0.74054234"
                           y3="1.97722"
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                           z3="1.67197"
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                           x3="6.02129"
                           xFract="0.70095281"
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                           z3="6.70444"
                           zFract="0.78047994"/>
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                           xFract="0.22305896"
                           y3="6.35017"
                           yFract="0.73923852"
                           z3="7.09048"
                           zFract="0.82541979"/>
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                           x3="7.67888"
                           xFract="0.89391684"
                           y3="4.2826"
                           yFract="0.49854774"
                           z3="7.82623"
                           zFract="0.91107021"/>
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                           id="a42"
                           x3="2.22508"
                           xFract="0.2590269"
                           y3="5.73719"
                           yFract="0.66788005"
                           z3="1.96042"
                           zFract="0.2282172"/>
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                           xFract="0.10441261"
                           y3="8.05928"
                           yFract="0.93820012"
                           z3="4.01011"
                           zFract="0.46682653"/>
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                           id="a44"
                           x3="2.2820"
                           xFract="0.26565309"
                           y3="2.38609"
                           yFract="0.27777046"
                           z3="6.54784"
                           zFract="0.76224976"/>
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                           x3="0.3313"
                           xFract="0.03856743"
                           y3="8.46536"
                           yFract="0.98547287"
                           z3="0.08621"
                           zFract="0.01003591"/>
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                           x3="1.74558"
                           xFract="0.20320716"
                           y3="2.54188"
                           yFract="0.29590635"
                           z3="1.36965"
                           zFract="0.15944424"/>
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                           id="a47"
                           x3="7.03255"
                           xFract="0.81867602"
                           y3="1.5959"
                           yFract="0.18578255"
                           z3="5.26603"
                           zFract="0.61303119"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71273"
                           xFract="0.5486202"
                           y3="4.48241"
                           yFract="0.5218081"
                           z3="4.63919"
                           zFract="0.54005924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6762"
                           xFract="0.19513046"
                           y3="2.4981"
                           yFract="0.29080981"
                           z3="3.30854"
                           zFract="0.38515508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73662"
                           xFract="0.6678137"
                           y3="5.28595"
                           yFract="0.61535012"
                           z3="3.18879"
                           zFract="0.37121469"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.35616"
                           xFract="0.85634823"
                           y3="5.59584"
                           yFract="0.65142516"
                           z3="0.8987"
                           zFract="0.10461982"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.14665"
                           xFract="0.83195867"
                           y3="3.09001"
                           yFract="0.35971548"
                           z3="3.08644"
                           zFract="0.35929988"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28698"
                           xFract="0.73188242"
                           y3="3.32452"
                           yFract="0.38701535"
                           z3="0.37858"
                           zFract="0.04407141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.0865"
                           xFract="0.94136886"
                           y3="0.97204"
                           yFract="0.11315751"
                           z3="1.51426"
                           zFract="0.17627864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65083"
                           xFract="0.65782668"
                           y3="0.72022"
                           yFract="0.08384254"
                           z3="3.97836"
                           zFract="0.46313043"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52719"
                           xFract="0.64343345"
                           y3="8.25258"
                           yFract="0.96070264"
                           z3="1.16866"
                           zFract="0.13604651"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99358"
                           xFract="0.93055182"
                           y3="7.45604"
                           yFract="0.8679755"
                           z3="2.99504"
                           zFract="0.34865979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07413"
                           xFract="0.35786685"
                           y3="7.13316"
                           yFract="0.83038827"
                           z3="8.39641"
                           zFract="0.97744623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78507"
                           xFract="0.20780428"
                           y3="7.07342"
                           yFract="0.82343379"
                           z3="5.49348"
                           zFract="0.63950919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.98547"
                           xFract="0.34754572"
                           y3="4.3427"
                           yFract="0.50554412"
                           z3="3.94666"
                           zFract="0.45944016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.53026"
                           xFract="0.06172884"
                           y3="5.30301"
                           yFract="0.61733612"
                           z3="7.32547"
                           zFract="0.85277554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59696"
                           xFract="0.76796794"
                           y3="3.08545"
                           yFract="0.35918464"
                           z3="6.48342"
                           zFract="0.75475048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44583"
                           xFract="0.51754974"
                           y3="3.19231"
                           yFract="0.37162447"
                           z3="5.95692"
                           zFract="0.69345935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89355"
                           xFract="0.3368451"
                           y3="7.18316"
                           yFract="0.83620889"
                           z3="3.16983"
                           zFract="0.36900751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.01082"
                           xFract="0.11767198"
                           y3="6.9802"
                           yFract="0.81258183"
                           z3="0.99823"
                           zFract="0.11620635"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51036"
                           xFract="0.40864943"
                           y3="3.98627"
                           yFract="0.46405125"
                           z3="1.52863"
                           zFract="0.17795149"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.81719"
                           xFract="0.09513105"
                           y3="5.31074"
                           yFract="0.61823598"
                           z3="3.27513"
                           zFract="0.38126574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99044"
                           xFract="0.58094909"
                           y3="5.72544"
                           yFract="0.66651221"
                           z3="8.42545"
                           zFract="0.98082685"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.90484"
                           xFract="0.80380899"
                           y3="5.81382"
                           yFract="0.67680073"
                           z3="5.22299"
                           zFract="0.6080208"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77247"
                           xFract="0.32274988"
                           y3="4.2165"
                           yFract="0.49085288"
                           z3="7.32093"
                           zFract="0.85224702"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.92795"
                           xFract="0.10802489"
                           y3="3.47786"
                           yFract="0.40486603"
                           z3="5.42461"
                           zFract="0.63149186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22149"
                           xFract="0.37502138"
                           y3="1.09708"
                           yFract="0.12771371"
                           z3="5.68456"
                           zFract="0.66175327"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.33071"
                           xFract="0.15491114"
                           y3="1.31258"
                           yFract="0.15280059"
                           z3="7.7378"
                           zFract="0.90077586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.17742"
                           xFract="0.60271588"
                           y3="8.00776"
                           yFract="0.93220255"
                           z3="5.81318"
                           zFract="0.67672623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.56029"
                           xFract="0.8801115"
                           y3="7.41284"
                           yFract="0.86294649"
                           z3="7.71816"
                           zFract="0.89848952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62251"
                           xFract="0.53811748"
                           y3="2.39683"
                           yFract="0.27902073"
                           z3="3.48445"
                           zFract="0.40563318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1386"
                           xFract="0.01613476"
                           y3="3.26421"
                           yFract="0.37999452"
                           z3="0.50922"
                           zFract="0.05927952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4235"
                           xFract="0.39853785"
                           y3="1.49289"
                           yFract="0.17379091"
                           z3="1.54931"
                           zFract="0.18035889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.89439"
                           xFract="0.56976768"
                           y3="1.2739"
                           yFract="0.14829775"
                           z3="7.61416"
                           zFract="0.88638263"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.52119"
                           xFract="0.99197217"
                           y3="1.37493"
                           yFract="0.1600589"
                           z3="4.32862"
                           zFract="0.50390504"/>
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                           id="a33"
                           x3="6.58973"
                           xFract="0.76712628"
                           y3="6.7494"
                           yFract="0.78571385"
                           z3="2.16153"
                           zFract="0.25162889"/>
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                           id="a34"
                           x3="4.43369"
                           xFract="0.51613649"
                           y3="4.0109"
                           yFract="0.46691849"
                           z3="0.08495"
                           zFract="0.00988923"/>
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                           id="a35"
                           x3="3.8122"
                           xFract="0.44378735"
                           y3="8.4787"
                           yFract="0.98702581"
                           z3="4.23453"
                           zFract="0.4929518"/>
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                           id="a36"
                           x3="8.04552"
                           xFract="0.93659828"
                           y3="4.45753"
                           yFract="0.51891176"
                           z3="4.42063"
                           zFract="0.51461614"/>
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                           id="a37"
                           x3="4.04698"
                           xFract="0.47111865"
                           y3="0.23356"
                           yFract="0.02718928"
                           z3="0.15569"
                           zFract="0.01812425"/>
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                           id="a38"
                           x3="6.36082"
                           xFract="0.74047832"
                           y3="1.96976"
                           yFract="0.22930449"
                           z3="1.67428"
                           zFract="0.19490695"/>
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                           id="a39"
                           x3="6.01579"
                           xFract="0.70031255"
                           y3="6.69514"
                           yFract="0.77939731"
                           z3="6.6986"
                           zFract="0.7798001"/>
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                           x3="1.90267"
                           xFract="0.22149438"
                           y3="6.36479"
                           yFract="0.74094047"
                           z3="7.10188"
                           zFract="0.82674689"/>
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                           x3="7.6785"
                           xFract="0.89387261"
                           y3="4.28104"
                           yFract="0.49836614"
                           z3="7.81778"
                           zFract="0.91008652"/>
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                           id="a42"
                           x3="2.24382"
                           xFract="0.26120847"
                           y3="5.7281"
                           yFract="0.66682186"
                           z3="1.96094"
                           zFract="0.22827773"/>
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                           id="a43"
                           x3="0.88187"
                           xFract="0.1026606"
                           y3="8.0579"
                           yFract="0.93803947"
                           z3="4.01329"
                           zFract="0.46719672"/>
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                           id="a44"
                           x3="2.28476"
                           xFract="0.26597439"
                           y3="2.38903"
                           yFract="0.27811271"
                           z3="6.53363"
                           zFract="0.76059554"/>
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                           x3="0.33433"
                           xFract="0.03892016"
                           y3="8.45801"
                           yFract="0.98461723"
                           z3="0.08683"
                           zFract="0.01010809"/>
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                           x3="1.73893"
                           xFract="0.20243301"
                           y3="2.53363"
                           yFract="0.29494595"
                           z3="1.36384"
                           zFract="0.15876789"/>
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                           x3="7.03327"
                           xFract="0.81875983"
                           y3="1.59538"
                           yFract="0.18572201"
                           z3="5.26192"
                           zFract="0.61255273"/>
                     <atom elementType="O"
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                           x3="4.70768"
                           xFract="0.54803232"
                           y3="4.47456"
                           yFract="0.52089426"
                           z3="4.64415"
                           zFract="0.54063664"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67641"
                           xFract="0.19515491"
                           y3="2.50195"
                           yFract="0.291258"
                           z3="3.3056"
                           zFract="0.38481283"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73902"
                           xFract="0.66809309"
                           y3="5.28535"
                           yFract="0.61528027"
                           z3="3.18992"
                           zFract="0.37134624"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.3517"
                           xFract="0.85582903"
                           y3="5.59227"
                           yFract="0.65100957"
                           z3="0.90312"
                           zFract="0.10513437"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.14041"
                           xFract="0.83123226"
                           y3="3.08459"
                           yFract="0.35908452"
                           z3="3.08773"
                           zFract="0.35945006"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2889"
                           xFract="0.73210594"
                           y3="3.32654"
                           yFract="0.3872505"
                           z3="0.38755"
                           zFract="0.04511563"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.08239"
                           xFract="0.94089041"
                           y3="0.9790"
                           yFract="0.11396774"
                           z3="1.51161"
                           zFract="0.17597015"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64983"
                           xFract="0.65771026"
                           y3="0.71801"
                           yFract="0.08358527"
                           z3="3.98069"
                           zFract="0.46340167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52798"
                           xFract="0.64352541"
                           y3="8.25645"
                           yFract="0.96115315"
                           z3="1.16995"
                           zFract="0.13619669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.99816"
                           xFract="0.93108499"
                           y3="7.44109"
                           yFract="0.86623514"
                           z3="2.99042"
                           zFract="0.34812197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07416"
                           xFract="0.35787034"
                           y3="7.14436"
                           yFract="0.83169209"
                           z3="8.40015"
                           zFract="0.97788161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79229"
                           xFract="0.20864478"
                           y3="7.07741"
                           yFract="0.82389828"
                           z3="5.49851"
                           zFract="0.64009474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99079"
                           xFract="0.34816504"
                           y3="4.33574"
                           yFract="0.50473389"
                           z3="3.94112"
                           zFract="0.45879523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52899"
                           xFract="0.06158099"
                           y3="5.30564"
                           yFract="0.61764228"
                           z3="7.3279"
                           zFract="0.85305842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59717"
                           xFract="0.76799239"
                           y3="3.07798"
                           yFract="0.35831504"
                           z3="6.48405"
                           zFract="0.75482382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44487"
                           xFract="0.51743798"
                           y3="3.18723"
                           yFract="0.37103309"
                           z3="5.95851"
                           zFract="0.69364444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89389"
                           xFract="0.33688468"
                           y3="7.18608"
                           yFract="0.83654881"
                           z3="3.17066"
                           zFract="0.36910414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.01517"
                           xFract="0.11817838"
                           y3="6.98042"
                           yFract="0.81260744"
                           z3="1.00071"
                           zFract="0.11649505"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50951"
                           xFract="0.40855048"
                           y3="3.98368"
                           yFract="0.46374975"
                           z3="1.52759"
                           zFract="0.17783042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.82339"
                           xFract="0.09585281"
                           y3="5.31572"
                           yFract="0.61881572"
                           z3="3.27484"
                           zFract="0.38123198"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98904"
                           xFract="0.58078611"
                           y3="5.72635"
                           yFract="0.66661814"
                           z3="8.42455"
                           zFract="0.98072208"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.9006"
                           xFract="0.8033154"
                           y3="5.81314"
                           yFract="0.67672157"
                           z3="5.21947"
                           zFract="0.60761102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.77118"
                           xFract="0.32259971"
                           y3="4.22147"
                           yFract="0.49143145"
                           z3="7.32654"
                           zFract="0.8529001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.91827"
                           xFract="0.10689801"
                           y3="3.48377"
                           yFract="0.40555402"
                           z3="5.42784"
                           zFract="0.63186788"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22668"
                           xFract="0.37562556"
                           y3="1.09334"
                           yFract="0.12727833"
                           z3="5.68743"
                           zFract="0.66208737"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3303"
                           xFract="0.15486341"
                           y3="1.31342"
                           yFract="0.15289837"
                           z3="7.73029"
                           zFract="0.8999016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.16919"
                           xFract="0.60175781"
                           y3="8.00269"
                           yFract="0.93161234"
                           z3="5.80704"
                           zFract="0.67601146"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.56276"
                           xFract="0.88039903"
                           y3="7.41461"
                           yFract="0.86315254"
                           z3="7.72302"
                           zFract="0.89905529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62495"
                           xFract="0.53840152"
                           y3="2.40082"
                           yFract="0.27948522"
                           z3="3.48358"
                           zFract="0.4055319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.14276"
                           xFract="0.01661903"
                           y3="3.26481"
                           yFract="0.38006436"
                           z3="0.50811"
                           zFract="0.0591503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.42783"
                           xFract="0.39904191"
                           y3="1.49299"
                           yFract="0.17380255"
                           z3="1.54734"
                           zFract="0.18012956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.89019"
                           xFract="0.56927875"
                           y3="1.27658"
                           yFract="0.14860974"
                           z3="7.61046"
                           zFract="0.88595191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.5284"
                           xFract="0.9928115"
                           y3="1.3717"
                           yFract="0.15968289"
                           z3="4.32952"
                           zFract="0.50400981"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.58462"
                           xFract="0.76653141"
                           y3="6.74262"
                           yFract="0.78492457"
                           z3="2.15613"
                           zFract="0.25100027"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43111"
                           xFract="0.51583614"
                           y3="4.0188"
                           yFract="0.46783815"
                           z3="0.08403"
                           zFract="0.00978213"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.79857"
                           xFract="0.44220065"
                           y3="8.47685"
                           yFract="0.98681044"
                           z3="4.22512"
                           zFract="0.49185635"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.05077"
                           xFract="0.93720945"
                           y3="4.46713"
                           yFract="0.52002932"
                           z3="4.40878"
                           zFract="0.51323666"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.04097"
                           xFract="0.47041901"
                           y3="0.22415"
                           yFract="0.02609384"
                           z3="0.15314"
                           zFract="0.01782739"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36046"
                           xFract="0.74043641"
                           y3="1.96203"
                           yFract="0.22840462"
                           z3="1.67721"
                           zFract="0.19524804"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.01105"
                           xFract="0.69976075"
                           y3="6.70819"
                           yFract="0.78091649"
                           z3="6.69356"
                           zFract="0.77921338"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.89059"
                           xFract="0.22008812"
                           y3="6.37905"
                           yFract="0.74260051"
                           z3="7.11366"
                           zFract="0.82811823"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67776"
                           xFract="0.89378646"
                           y3="4.27929"
                           yFract="0.49816241"
                           z3="7.80955"
                           zFract="0.90912845"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.26197"
                           xFract="0.26332135"
                           y3="5.71953"
                           yFract="0.66582421"
                           z3="1.96184"
                           zFract="0.2283825"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.86693"
                           xFract="0.1009214"
                           y3="8.0568"
                           yFract="0.93791142"
                           z3="4.01653"
                           zFract="0.46757389"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2868"
                           xFract="0.26621187"
                           y3="2.39273"
                           yFract="0.27854344"
                           z3="6.5199"
                           zFract="0.7589972"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33708"
                           xFract="0.03924029"
                           y3="8.45123"
                           yFract="0.98382796"
                           z3="0.08714"
                           zFract="0.01014418"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.73217"
                           xFract="0.20164607"
                           y3="2.52548"
                           yFract="0.29399719"
                           z3="1.35821"
                           zFract="0.15811248"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.03282"
                           xFract="0.81870745"
                           y3="1.59519"
                           yFract="0.18569989"
                           z3="5.25819"
                           zFract="0.61211851"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70308"
                           xFract="0.54749683"
                           y3="4.4671"
                           yFract="0.52002583"
                           z3="4.6485"
                           zFract="0.54114304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a23" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O3O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s12s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67666"
                           xFract="0.19518401"
                           y3="2.50576"
                           yFract="0.29170153"
                           z3="3.30251"
                           zFract="0.38445311"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74128"
                           xFract="0.66835618"
                           y3="5.28478"
                           yFract="0.61521392"
                           z3="3.19101"
                           zFract="0.37147313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.34732"
                           xFract="0.85531915"
                           y3="5.58865"
                           yFract="0.65058815"
                           z3="0.90741"
                           zFract="0.10563377"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.13429"
                           xFract="0.83051981"
                           y3="3.07928"
                           yFract="0.35846637"
                           z3="3.0890"
                           zFract="0.3595979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29075"
                           xFract="0.7323213"
                           y3="3.32853"
                           yFract="0.38748216"
                           z3="0.39644"
                           zFract="0.04615053"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.07826"
                           xFract="0.94040963"
                           y3="0.9859"
                           yFract="0.11477098"
                           z3="1.50892"
                           zFract="0.175657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64914"
                           xFract="0.65762994"
                           y3="0.71544"
                           yFract="0.08328609"
                           z3="3.98313"
                           zFract="0.46368572"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52882"
                           xFract="0.6436232"
                           y3="8.26012"
                           yFract="0.96158038"
                           z3="1.17131"
                           zFract="0.13635501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.00288"
                           xFract="0.93163446"
                           y3="7.42638"
                           yFract="0.86452271"
                           z3="2.98605"
                           zFract="0.34761324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07425"
                           xFract="0.35788082"
                           y3="7.1556"
                           yFract="0.83300056"
                           z3="8.40377"
                           zFract="0.97830303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79927"
                           xFract="0.20945734"
                           y3="7.08153"
                           yFract="0.8243779"
                           z3="5.5032"
                           zFract="0.64064071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="2.99603"
                           xFract="0.34877504"
                           y3="4.32895"
                           yFract="0.50394345"
                           z3="3.93568"
                           zFract="0.45816195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52757"
                           xFract="0.06141569"
                           y3="5.30816"
                           yFract="0.61793564"
                           z3="7.33035"
                           zFract="0.85334363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59767"
                           xFract="0.76805059"
                           y3="3.07045"
                           yFract="0.35743845"
                           z3="6.48468"
                           zFract="0.75489716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44383"
                           xFract="0.51731691"
                           y3="3.1821"
                           yFract="0.37043589"
                           z3="5.96007"
                           zFract="0.69382605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89423"
                           xFract="0.33692426"
                           y3="7.18894"
                           yFract="0.83688175"
                           z3="3.17143"
                           zFract="0.36919377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.01955"
                           xFract="0.11868826"
                           y3="6.98054"
                           yFract="0.81262141"
                           z3="1.0033"
                           zFract="0.11679656"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50835"
                           xFract="0.40841544"
                           y3="3.98114"
                           yFract="0.46345406"
                           z3="1.52698"
                           zFract="0.1777594"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.82955"
                           xFract="0.09656991"
                           y3="5.32057"
                           yFract="0.61938032"
                           z3="3.27452"
                           zFract="0.38119473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98781"
                           xFract="0.58064293"
                           y3="5.7274"
                           yFract="0.66674037"
                           z3="8.42348"
                           zFract="0.98059751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.89646"
                           xFract="0.80283345"
                           y3="5.81244"
                           yFract="0.67664008"
                           z3="5.21614"
                           zFract="0.60722337"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76985"
                           xFract="0.32244488"
                           y3="4.22645"
                           yFract="0.49201118"
                           z3="7.33215"
                           zFract="0.85355317"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.90869"
                           xFract="0.10578278"
                           y3="3.48962"
                           yFract="0.40623504"
                           z3="5.43104"
                           zFract="0.6322404"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23184"
                           xFract="0.37622625"
                           y3="1.08945"
                           yFract="0.12682549"
                           z3="5.69003"
                           zFract="0.66239004"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32983"
                           xFract="0.1548087"
                           y3="1.31413"
                           yFract="0.15298103"
                           z3="7.72291"
                           zFract="0.89904248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.16083"
                           xFract="0.6007846"
                           y3="7.99765"
                           yFract="0.93102562"
                           z3="5.80088"
                           zFract="0.67529436"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.56513"
                           xFract="0.88067493"
                           y3="7.41645"
                           yFract="0.86336674"
                           z3="7.72779"
                           zFract="0.89961057"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62705"
                           xFract="0.53864599"
                           y3="2.40532"
                           yFract="0.28000907"
                           z3="3.48256"
                           zFract="0.40541316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.14706"
                           xFract="0.01711961"
                           y3="3.26541"
                           yFract="0.38013421"
                           z3="0.50703"
                           zFract="0.05902458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43207"
                           xFract="0.3995355"
                           y3="1.49303"
                           yFract="0.1738072"
                           z3="1.54535"
                           zFract="0.1798979"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.88622"
                           xFract="0.56881659"
                           y3="1.27945"
                           yFract="0.14894384"
                           z3="7.60653"
                           zFract="0.8854944"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.53571"
                           xFract="0.99366248"
                           y3="1.36818"
                           yFract="0.15927312"
                           z3="4.33036"
                           zFract="0.5041076"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.57855"
                           xFract="0.76582479"
                           y3="6.73591"
                           yFract="0.78414344"
                           z3="2.15059"
                           zFract="0.25035534"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42915"
                           xFract="0.51560798"
                           y3="4.02633"
                           yFract="0.46871473"
                           z3="0.08157"
                           zFract="0.00949576"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.78575"
                           xFract="0.44070824"
                           y3="8.47524"
                           yFract="0.98662302"
                           z3="4.21623"
                           zFract="0.49082145"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.05616"
                           xFract="0.93783691"
                           y3="4.47662"
                           yFract="0.52113407"
                           z3="4.3968"
                           zFract="0.51184204"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.03446"
                           xFract="0.46966117"
                           y3="0.21412"
                           yFract="0.02492622"
                           z3="0.15164"
                           zFract="0.01765278"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36027"
                           xFract="0.74041429"
                           y3="1.95406"
                           yFract="0.22747681"
                           z3="1.68073"
                           zFract="0.19565781"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00715"
                           xFract="0.69930674"
                           y3="6.72073"
                           yFract="0.7823763"
                           z3="6.68937"
                           zFract="0.77872561"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.87987"
                           xFract="0.21884018"
                           y3="6.39301"
                           yFract="0.74422563"
                           z3="7.12584"
                           zFract="0.82953613"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67665"
                           xFract="0.89365724"
                           y3="4.27733"
                           yFract="0.49793425"
                           z3="7.80155"
                           zFract="0.90819715"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.27953"
                           xFract="0.26536556"
                           y3="5.7115"
                           yFract="0.66488942"
                           z3="1.96315"
                           zFract="0.228535"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.85214"
                           xFract="0.09919966"
                           y3="8.0560"
                           yFract="0.93781829"
                           z3="4.01986"
                           zFract="0.46796155"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.28808"
                           xFract="0.26636088"
                           y3="2.3972"
                           yFract="0.2790638"
                           z3="6.50666"
                           zFract="0.7574559"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33954"
                           xFract="0.03952667"
                           y3="8.44508"
                           yFract="0.98311202"
                           z3="0.08716"
                           zFract="0.0101465"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.7253"
                           xFract="0.20084631"
                           y3="2.5174"
                           yFract="0.29305657"
                           z3="1.35277"
                           zFract="0.1574792"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.03126"
                           xFract="0.81852584"
                           y3="1.59532"
                           yFract="0.18571503"
                           z3="5.2548"
                           zFract="0.61172387"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69899"
                           xFract="0.5470207"
                           y3="4.46008"
                           yFract="0.51920861"
                           z3="4.65221"
                           zFract="0.54157493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67695"
                           xFract="0.19521777"
                           y3="2.50954"
                           yFract="0.29214157"
                           z3="3.29929"
                           zFract="0.38407826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.7434"
                           xFract="0.66860297"
                           y3="5.28425"
                           yFract="0.61515222"
                           z3="3.19206"
                           zFract="0.37159536"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.34302"
                           xFract="0.85481857"
                           y3="5.58497"
                           yFract="0.65015976"
                           z3="0.91157"
                           zFract="0.10611805"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.12828"
                           xFract="0.82982017"
                           y3="3.07408"
                           yFract="0.35786103"
                           z3="3.09028"
                           zFract="0.35974691"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29253"
                           xFract="0.73252851"
                           y3="3.33048"
                           yFract="0.38770917"
                           z3="0.40527"
                           zFract="0.04717845"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.07411"
                           xFract="0.93992651"
                           y3="0.99273"
                           yFract="0.11556608"
                           z3="1.5062"
                           zFract="0.17534036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64876"
                           xFract="0.6575857"
                           y3="0.71252"
                           yFract="0.08294616"
                           z3="3.98566"
                           zFract="0.46398024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.52971"
                           xFract="0.64372681"
                           y3="8.2636"
                           yFract="0.9619855"
                           z3="1.17272"
                           zFract="0.13651915"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.00773"
                           xFract="0.93219906"
                           y3="7.41189"
                           yFract="0.8628359"
                           z3="2.98192"
                           zFract="0.34713246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07438"
                           xFract="0.35789595"
                           y3="7.1669"
                           yFract="0.83431602"
                           z3="8.40728"
                           zFract="0.97871163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80603"
                           xFract="0.21024428"
                           y3="7.08577"
                           yFract="0.82487148"
                           z3="5.50758"
                           zFract="0.6411506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00119"
                           xFract="0.34937573"
                           y3="4.32232"
                           yFract="0.50317164"
                           z3="3.93034"
                           zFract="0.45754031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52599"
                           xFract="0.06123176"
                           y3="5.31055"
                           yFract="0.61821387"
                           z3="7.33284"
                           zFract="0.8536335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59845"
                           xFract="0.76814139"
                           y3="3.06284"
                           yFract="0.35655255"
                           z3="6.48531"
                           zFract="0.75497049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4427"
                           xFract="0.51718536"
                           y3="3.17692"
                           yFract="0.36983288"
                           z3="5.96163"
                           zFract="0.69400765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89457"
                           xFract="0.33696384"
                           y3="7.19171"
                           yFract="0.83720421"
                           z3="3.17212"
                           zFract="0.3692741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.02395"
                           xFract="0.11920048"
                           y3="6.98054"
                           yFract="0.81262141"
                           z3="1.00601"
                           zFract="0.11711204"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50687"
                           xFract="0.40824315"
                           y3="3.97864"
                           yFract="0.46316303"
                           z3="1.52679"
                           zFract="0.17773729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.83569"
                           xFract="0.09728468"
                           y3="5.32528"
                           yFract="0.61992862"
                           z3="3.27415"
                           zFract="0.38115166"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98675"
                           xFract="0.58051953"
                           y3="5.72862"
                           yFract="0.6668824"
                           z3="8.42225"
                           zFract="0.98045433"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.89242"
                           xFract="0.80236315"
                           y3="5.81172"
                           yFract="0.67655627"
                           z3="5.21299"
                           zFract="0.60685667"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76849"
                           xFract="0.32228656"
                           y3="4.23142"
                           yFract="0.49258975"
                           z3="7.33775"
                           zFract="0.85420508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.8992"
                           xFract="0.10467803"
                           y3="3.49544"
                           yFract="0.40691256"
                           z3="5.43419"
                           zFract="0.63260709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23697"
                           xFract="0.37682344"
                           y3="1.08542"
                           yFract="0.12635635"
                           z3="5.69238"
                           zFract="0.66266361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3293"
                           xFract="0.154747"
                           y3="1.31471"
                           yFract="0.15304854"
                           z3="7.71563"
                           zFract="0.898195"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.15231"
                           xFract="0.59979277"
                           y3="7.99267"
                           yFract="0.93044589"
                           z3="5.79468"
                           zFract="0.6745726"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5674"
                           xFract="0.88093919"
                           y3="7.41835"
                           yFract="0.86358792"
                           z3="7.73247"
                           zFract="0.90015538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62885"
                           xFract="0.53885553"
                           y3="2.41033"
                           yFract="0.2805923"
                           z3="3.4814"
                           zFract="0.40527813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.15148"
                           xFract="0.01763415"
                           y3="3.2660"
                           yFract="0.38020289"
                           z3="0.50597"
                           zFract="0.05890118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43622"
                           xFract="0.40001861"
                           y3="1.49303"
                           yFract="0.1738072"
                           z3="1.54332"
                           zFract="0.17966158"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.88246"
                           xFract="0.56837888"
                           y3="1.2825"
                           yFract="0.1492989"
                           z3="7.6024"
                           zFract="0.88501362"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.54311"
                           xFract="0.99452393"
                           y3="1.36436"
                           yFract="0.15882842"
                           z3="4.33115"
                           zFract="0.50419956"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.57154"
                           xFract="0.76500874"
                           y3="6.72931"
                           yFract="0.78337512"
                           z3="2.14498"
                           zFract="0.24970227"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42778"
                           xFract="0.51544849"
                           y3="4.03345"
                           yFract="0.46954359"
                           z3="0.0776"
                           zFract="0.0090336"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.77376"
                           xFract="0.43931245"
                           y3="8.47388"
                           yFract="0.9864647"
                           z3="4.2079"
                           zFract="0.48985173"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.06166"
                           xFract="0.93847718"
                           y3="4.48598"
                           yFract="0.52222369"
                           z3="4.38469"
                           zFract="0.51043228"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.02753"
                           xFract="0.46885443"
                           y3="0.2036"
                           yFract="0.02370156"
                           z3="0.15113"
                           zFract="0.01759341"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36022"
                           xFract="0.74040847"
                           y3="1.94585"
                           yFract="0.22652107"
                           z3="1.6848"
                           zFract="0.19613161"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00414"
                           xFract="0.69895634"
                           y3="6.73268"
                           yFract="0.78376743"
                           z3="6.68606"
                           zFract="0.77834028"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.87048"
                           xFract="0.21774706"
                           y3="6.4067"
                           yFract="0.74581932"
                           z3="7.13841"
                           zFract="0.83099943"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.67517"
                           xFract="0.89348495"
                           y3="4.27514"
                           yFract="0.4976793"
                           z3="7.7938"
                           zFract="0.90729495"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.2965"
                           xFract="0.26734107"
                           y3="5.70402"
                           yFract="0.66401865"
                           z3="1.96487"
                           zFract="0.22873523"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.83749"
                           xFract="0.09749422"
                           y3="8.05548"
                           yFract="0.93775775"
                           z3="4.0233"
                           zFract="0.468362"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2886"
                           xFract="0.26642142"
                           y3="2.40243"
                           yFract="0.27967264"
                           z3="6.49393"
                           zFract="0.75597397"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34172"
                           xFract="0.03978044"
                           y3="8.4396"
                           yFract="0.98247408"
                           z3="0.0869"
                           zFract="0.01011624"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.71834"
                           xFract="0.20003608"
                           y3="2.50937"
                           yFract="0.29212178"
                           z3="1.34751"
                           zFract="0.15686687"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.02863"
                           xFract="0.81821968"
                           y3="1.59577"
                           yFract="0.18576741"
                           z3="5.25171"
                           zFract="0.61136416"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69543"
                           xFract="0.54660627"
                           y3="4.4535"
                           yFract="0.51844262"
                           z3="4.65527"
                           zFract="0.54193115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67728"
                           xFract="0.19525619"
                           y3="2.51329"
                           yFract="0.29257812"
                           z3="3.29592"
                           zFract="0.38368595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74537"
                           xFract="0.6688323"
                           y3="5.28374"
                           yFract="0.61509285"
                           z3="3.19307"
                           zFract="0.37171294"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.33881"
                           xFract="0.85432848"
                           y3="5.58122"
                           yFract="0.64972321"
                           z3="0.9156"
                           zFract="0.10658719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.12237"
                           xFract="0.82913218"
                           y3="3.06899"
                           yFract="0.35726849"
                           z3="3.09156"
                           zFract="0.35989592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29424"
                           xFract="0.73272758"
                           y3="3.33239"
                           yFract="0.38793151"
                           z3="0.41404"
                           zFract="0.04819939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.06993"
                           xFract="0.93943991"
                           y3="0.99949"
                           yFract="0.11635303"
                           z3="1.50343"
                           zFract="0.17501789"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64867"
                           xFract="0.65757523"
                           y3="0.70926"
                           yFract="0.08256666"
                           z3="3.98829"
                           zFract="0.46428641"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53065"
                           xFract="0.64383623"
                           y3="8.2669"
                           yFract="0.96236966"
                           z3="1.1742"
                           zFract="0.13669144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.01268"
                           xFract="0.9327753"
                           y3="7.39759"
                           yFract="0.8611712"
                           z3="2.97799"
                           zFract="0.34667496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07456"
                           xFract="0.35791691"
                           y3="7.17824"
                           yFract="0.83563614"
                           z3="8.41068"
                           zFract="0.97910744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8126"
                           xFract="0.21100911"
                           y3="7.09015"
                           yFract="0.82538137"
                           z3="5.51165"
                           zFract="0.6416244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.00626"
                           xFract="0.34996594"
                           y3="4.31585"
                           yFract="0.50241845"
                           z3="3.92509"
                           zFract="0.45692914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52426"
                           xFract="0.06103036"
                           y3="5.31283"
                           yFract="0.61847929"
                           z3="7.33535"
                           zFract="0.85392569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.59951"
                           xFract="0.76826479"
                           y3="3.05516"
                           yFract="0.3556585"
                           z3="6.48594"
                           zFract="0.75504383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44148"
                           xFract="0.51704334"
                           y3="3.17168"
                           yFract="0.36922288"
                           z3="5.96319"
                           zFract="0.69418925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89489"
                           xFract="0.33700109"
                           y3="7.19438"
                           yFract="0.83751503"
                           z3="3.17273"
                           zFract="0.36934511"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0284"
                           xFract="0.11971851"
                           y3="6.98043"
                           yFract="0.8126086"
                           z3="1.00884"
                           zFract="0.11744148"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50509"
                           xFract="0.40803594"
                           y3="3.97616"
                           yFract="0.46287432"
                           z3="1.52701"
                           zFract="0.1777629"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.84182"
                           xFract="0.09799829"
                           y3="5.32986"
                           yFract="0.62046179"
                           z3="3.27372"
                           zFract="0.3811016"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98587"
                           xFract="0.58041709"
                           y3="5.73001"
                           yFract="0.66704421"
                           z3="8.42085"
                           zFract="0.98029135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.88848"
                           xFract="0.80190448"
                           y3="5.81098"
                           yFract="0.67647012"
                           z3="5.21003"
                           zFract="0.60651209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7671"
                           xFract="0.32212475"
                           y3="4.23641"
                           yFract="0.49317065"
                           z3="7.34337"
                           zFract="0.85485932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.88979"
                           xFract="0.10358259"
                           y3="3.50121"
                           yFract="0.40758426"
                           z3="5.4373"
                           zFract="0.63296914"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24209"
                           xFract="0.37741947"
                           y3="1.08123"
                           yFract="0.12586858"
                           z3="5.69447"
                           zFract="0.66290691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32872"
                           xFract="0.15467948"
                           y3="1.31516"
                           yFract="0.15310093"
                           z3="7.70844"
                           zFract="0.89735799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.14362"
                           xFract="0.59878114"
                           y3="7.98774"
                           yFract="0.92987198"
                           z3="5.78843"
                           zFract="0.67384502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.56957"
                           xFract="0.8811918"
                           y3="7.42032"
                           yFract="0.86381725"
                           z3="7.73707"
                           zFract="0.90069088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63034"
                           xFract="0.53902899"
                           y3="2.41584"
                           yFract="0.28123373"
                           z3="3.4801"
                           zFract="0.40512679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.15604"
                           xFract="0.01816499"
                           y3="3.26662"
                           yFract="0.38027507"
                           z3="0.50491"
                           zFract="0.05877778"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.44028"
                           xFract="0.40049125"
                           y3="1.49298"
                           yFract="0.17380138"
                           z3="1.54127"
                           zFract="0.17942294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8789"
                           xFract="0.56796445"
                           y3="1.28572"
                           yFract="0.14967375"
                           z3="7.59808"
                           zFract="0.88451072"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.55059"
                           xFract="0.99539469"
                           y3="1.36025"
                           yFract="0.15834997"
                           z3="4.33189"
                           zFract="0.50428571"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.56365"
                           xFract="0.76409024"
                           y3="6.72288"
                           yFract="0.78262659"
                           z3="2.13934"
                           zFract="0.2490457"/>
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                           x3="4.42697"
                           xFract="0.5153542"
                           y3="4.04012"
                           yFract="0.47032006"
                           z3="0.07217"
                           zFract="0.00840148"/>
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                           id="a35"
                           x3="3.76261"
                           xFract="0.43801446"
                           y3="8.47284"
                           yFract="0.98634363"
                           z3="4.20015"
                           zFract="0.48894954"/>
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                           id="a36"
                           x3="8.06724"
                           xFract="0.93912676"
                           y3="4.49522"
                           yFract="0.52329934"
                           z3="4.37249"
                           zFract="0.50901205"/>
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                           y3="0.19271"
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                           z3="0.15156"
                           zFract="0.01764346"/>
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                           z3="1.68939"
                           zFract="0.19666594"/>
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                           xFract="0.69871537"
                           y3="6.74399"
                           yFract="0.78508405"
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                           zFract="0.77806089"/>
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                           y3="6.42017"
                           yFract="0.74738739"
                           z3="7.15136"
                           zFract="0.83250697"/>
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                           x3="7.67331"
                           xFract="0.89326842"
                           y3="4.27271"
                           yFract="0.49739642"
                           z3="7.78629"
                           zFract="0.9064207"/>
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                           y3="5.69713"
                           yFract="0.66321657"
                           z3="1.96701"
                           zFract="0.22898435"/>
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                           z3="4.02689"
                           zFract="0.46877993"/>
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                           yFract="0.28036879"
                           z3="6.48168"
                           zFract="0.75454792"/>
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                           y3="8.43485"
                           yFract="0.98192112"
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                           zFract="0.01005687"/>
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                           y3="2.50135"
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                           z3="1.34245"
                           zFract="0.15627782"/>
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                           id="a47"
                           x3="7.02499"
                           xFract="0.81779594"
                           y3="1.59651"
                           yFract="0.18585356"
                           z3="5.24885"
                           zFract="0.61103122"/>
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                           id="a48"
                           x3="4.69246"
                           xFract="0.54626053"
                           y3="4.44737"
                           yFract="0.51772901"
                           z3="4.65769"
                           zFract="0.54221287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s1s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67765"
                           xFract="0.19529926"
                           y3="2.51702"
                           yFract="0.29301234"
                           z3="3.2924"
                           zFract="0.38327618"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.7472"
                           xFract="0.66904534"
                           y3="5.28324"
                           yFract="0.61503464"
                           z3="3.19406"
                           zFract="0.37182819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.33467"
                           xFract="0.85384653"
                           y3="5.57739"
                           yFract="0.64927735"
                           z3="0.91948"
                           zFract="0.10703887"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.11655"
                           xFract="0.82845466"
                           y3="3.06399"
                           yFract="0.35668643"
                           z3="3.09285"
                           zFract="0.36004609"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29589"
                           xFract="0.73291966"
                           y3="3.33427"
                           yFract="0.38815037"
                           z3="0.42278"
                           zFract="0.04921683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.06574"
                           xFract="0.93895214"
                           y3="1.0062"
                           yFract="0.11713416"
                           z3="1.5006"
                           zFract="0.17468845"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64886"
                           xFract="0.65759734"
                           y3="0.70567"
                           yFract="0.08214874"
                           z3="3.99102"
                           zFract="0.46460421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53163"
                           xFract="0.64395032"
                           y3="8.27004"
                           yFract="0.9627352"
                           z3="1.17574"
                           zFract="0.13687071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.01772"
                           xFract="0.93336202"
                           y3="7.38345"
                           yFract="0.85952513"
                           z3="2.97425"
                           zFract="0.34623958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07478"
                           xFract="0.35794252"
                           y3="7.18964"
                           yFract="0.83696324"
                           z3="8.41397"
                           zFract="0.97949043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81898"
                           xFract="0.21175183"
                           y3="7.09466"
                           yFract="0.82590639"
                           z3="5.51543"
                           zFract="0.64206444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01127"
                           xFract="0.35054916"
                           y3="4.30953"
                           yFract="0.50168273"
                           z3="3.91991"
                           zFract="0.45632613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52237"
                           xFract="0.06081034"
                           y3="5.3150"
                           yFract="0.6187319"
                           z3="7.3379"
                           zFract="0.85422254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60084"
                           xFract="0.76841962"
                           y3="3.04738"
                           yFract="0.35475282"
                           z3="6.48659"
                           zFract="0.7551195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.44018"
                           xFract="0.51689201"
                           y3="3.16637"
                           yFract="0.36860473"
                           z3="5.96476"
                           zFract="0.69437202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8952"
                           xFract="0.33703718"
                           y3="7.19696"
                           yFract="0.83781538"
                           z3="3.17325"
                           zFract="0.36940564"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.03289"
                           xFract="0.1202412"
                           y3="6.98019"
                           yFract="0.81258066"
                           z3="1.01181"
                           zFract="0.11778723"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50302"
                           xFract="0.40779496"
                           y3="3.9737"
                           yFract="0.46258795"
                           z3="1.52762"
                           zFract="0.17783391"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.84797"
                           xFract="0.09871422"
                           y3="5.33433"
                           yFract="0.62098215"
                           z3="3.27323"
                           zFract="0.38104456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98515"
                           xFract="0.58033327"
                           y3="5.73159"
                           yFract="0.66722814"
                           z3="8.41927"
                           zFract="0.98010742"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.88462"
                           xFract="0.80145513"
                           y3="5.81022"
                           yFract="0.67638165"
                           z3="5.20725"
                           zFract="0.60618846"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76568"
                           xFract="0.32195944"
                           y3="4.24141"
                           yFract="0.49375271"
                           z3="7.3490"
                           zFract="0.85551472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.88044"
                           xFract="0.10249413"
                           y3="3.50697"
                           yFract="0.40825479"
                           z3="5.44037"
                           zFract="0.63332652"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24719"
                           xFract="0.37801318"
                           y3="1.07689"
                           yFract="0.12536335"
                           z3="5.69632"
                           zFract="0.66312228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32809"
                           xFract="0.15460614"
                           y3="1.3155"
                           yFract="0.15314051"
                           z3="7.70133"
                           zFract="0.8965303"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.13472"
                           xFract="0.59774507"
                           y3="7.98285"
                           yFract="0.92930272"
                           z3="5.78211"
                           zFract="0.6731093"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.57164"
                           xFract="0.88143278"
                           y3="7.42234"
                           yFract="0.8640524"
                           z3="7.74159"
                           zFract="0.90121706"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63154"
                           xFract="0.53916868"
                           y3="2.42182"
                           yFract="0.28192988"
                           z3="3.47866"
                           zFract="0.40495916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.16073"
                           xFract="0.01871096"
                           y3="3.26725"
                           yFract="0.38034841"
                           z3="0.50385"
                           zFract="0.05865439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.44428"
                           xFract="0.4009569"
                           y3="1.49288"
                           yFract="0.17378974"
                           z3="1.53918"
                           zFract="0.17917964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.87551"
                           xFract="0.56756982"
                           y3="1.28909"
                           yFract="0.15006606"
                           z3="7.59359"
                           zFract="0.88398803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.55817"
                           xFract="0.9962771"
                           y3="1.35584"
                           yFract="0.15783659"
                           z3="4.33261"
                           zFract="0.50436952"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.55492"
                           xFract="0.76307396"
                           y3="6.71666"
                           yFract="0.7819025"
                           z3="2.13374"
                           zFract="0.24839379"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42666"
                           xFract="0.51531811"
                           y3="4.04632"
                           yFract="0.47104182"
                           z3="0.06534"
                           zFract="0.00760639"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.75232"
                           xFract="0.43681657"
                           y3="8.47214"
                           yFract="0.98626214"
                           z3="4.19298"
                           zFract="0.48811486"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.07286"
                           xFract="0.939781"
                           y3="4.50433"
                           yFract="0.52435986"
                           z3="4.3602"
                           zFract="0.50758134"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.01285"
                           xFract="0.46714549"
                           y3="0.1816"
                           yFract="0.02114049"
                           z3="0.15286"
                           zFract="0.0177948"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.3604"
                           xFract="0.74042942"
                           y3="1.92876"
                           yFract="0.22453158"
                           z3="1.69448"
                           zFract="0.19725848"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00099"
                           xFract="0.69858964"
                           y3="6.75461"
                           yFract="0.78632035"
                           z3="6.68219"
                           zFract="0.77788977"/>
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                           id="a40"
                           x3="1.85551"
                           xFract="0.21600437"
                           y3="6.43345"
                           yFract="0.74893335"
                           z3="7.16467"
                           zFract="0.83405642"/>
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                           id="a41"
                           x3="7.67109"
                           xFract="0.89300999"
                           y3="4.2700"
                           yFract="0.49708094"
                           z3="7.77904"
                           zFract="0.90557671"/>
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                           id="a42"
                           x3="2.32867"
                           xFract="0.27108606"
                           y3="5.69082"
                           yFract="0.66248201"
                           z3="1.96958"
                           zFract="0.22928353"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.80867"
                           xFract="0.09413921"
                           y3="8.05531"
                           yFract="0.93773796"
                           z3="4.03065"
                           zFract="0.46921764"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.28731"
                           xFract="0.26627124"
                           y3="2.41514"
                           yFract="0.28115224"
                           z3="6.46991"
                           zFract="0.75317774"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34521"
                           xFract="0.04018672"
                           y3="8.43084"
                           yFract="0.98145431"
                           z3="0.08564"
                           zFract="0.00996956"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.70421"
                           xFract="0.19839117"
                           y3="2.49334"
                           yFract="0.29025569"
                           z3="1.33757"
                           zFract="0.15570973"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.02042"
                           xFract="0.81726393"
                           y3="1.59753"
                           yFract="0.1859723"
                           z3="5.24617"
                           zFract="0.61071923"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69008"
                           xFract="0.54598346"
                           y3="4.4417"
                           yFract="0.51706895"
                           z3="4.65947"
                           zFract="0.54242008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67804"
                           xFract="0.19534466"
                           y3="2.52073"
                           yFract="0.29344423"
                           z3="3.28871"
                           zFract="0.38284662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74888"
                           xFract="0.66924091"
                           y3="5.28275"
                           yFract="0.6149776"
                           z3="3.19502"
                           zFract="0.37193994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.33061"
                           xFract="0.8533739"
                           y3="5.57345"
                           yFract="0.64881868"
                           z3="0.92323"
                           zFract="0.10747542"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.11082"
                           xFract="0.82778761"
                           y3="3.05907"
                           yFract="0.35611368"
                           z3="3.09416"
                           zFract="0.36019859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29747"
                           xFract="0.73310359"
                           y3="3.33612"
                           yFract="0.38836573"
                           z3="0.43151"
                           zFract="0.05023311"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.06153"
                           xFract="0.93846205"
                           y3="1.01284"
                           yFract="0.11790713"
                           z3="1.49771"
                           zFract="0.17435201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.6493"
                           xFract="0.65764857"
                           y3="0.70178"
                           yFract="0.08169589"
                           z3="3.99385"
                           zFract="0.46493366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53265"
                           xFract="0.64406906"
                           y3="8.27301"
                           yFract="0.96308094"
                           z3="1.17734"
                           zFract="0.13705697"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.02284"
                           xFract="0.93395805"
                           y3="7.36945"
                           yFract="0.85789535"
                           z3="2.97067"
                           zFract="0.34582282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07502"
                           xFract="0.35797045"
                           y3="7.20108"
                           yFract="0.838295"
                           z3="8.41715"
                           zFract="0.97986062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8252"
                           xFract="0.21247591"
                           y3="7.09931"
                           yFract="0.82644771"
                           z3="5.51894"
                           zFract="0.64247304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.01619"
                           xFract="0.35112191"
                           y3="4.30335"
                           yFract="0.5009633"
                           z3="3.9148"
                           zFract="0.45573126"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.52033"
                           xFract="0.06057286"
                           y3="5.31706"
                           yFract="0.61897171"
                           z3="7.34049"
                           zFract="0.85452405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60246"
                           xFract="0.76860821"
                           y3="3.0395"
                           yFract="0.35383549"
                           z3="6.48725"
                           zFract="0.75519633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.43878"
                           xFract="0.51672903"
                           y3="3.16098"
                           yFract="0.36797726"
                           z3="5.96635"
                           zFract="0.69455712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8955"
                           xFract="0.3370721"
                           y3="7.19942"
                           yFract="0.83810175"
                           z3="3.17367"
                           zFract="0.36945454"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.03743"
                           xFract="0.12076972"
                           y3="6.97983"
                           yFract="0.81253875"
                           z3="1.01491"
                           zFract="0.11814811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50067"
                           xFract="0.40752139"
                           y3="3.97126"
                           yFract="0.4623039"
                           z3="1.5286"
                           zFract="0.17794799"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.85416"
                           xFract="0.09943481"
                           y3="5.33869"
                           yFract="0.62148971"
                           z3="3.27267"
                           zFract="0.38097937"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98461"
                           xFract="0.58027041"
                           y3="5.73338"
                           yFract="0.66743652"
                           z3="8.41752"
                           zFract="0.9799037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.88084"
                           xFract="0.80101509"
                           y3="5.80945"
                           yFract="0.67629201"
                           z3="5.20466"
                           zFract="0.60588696"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76423"
                           xFract="0.32179065"
                           y3="4.24642"
                           yFract="0.49433594"
                           z3="7.35465"
                           zFract="0.85617245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.87114"
                           xFract="0.1014115"
                           y3="3.5127"
                           yFract="0.40892183"
                           z3="5.4434"
                           zFract="0.63367925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25227"
                           xFract="0.37860455"
                           y3="1.07239"
                           yFract="0.12483949"
                           z3="5.69795"
                           zFract="0.66331203"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32741"
                           xFract="0.15452698"
                           y3="1.31572"
                           yFract="0.15316612"
                           z3="7.69427"
                           zFract="0.89570843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.12559"
                           xFract="0.59668223"
                           y3="7.9780"
                           yFract="0.92873812"
                           z3="5.77569"
                           zFract="0.67236193"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5736"
                           xFract="0.88166094"
                           y3="7.42443"
                           yFract="0.86429571"
                           z3="7.74603"
                           zFract="0.90173393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63247"
                           xFract="0.53927695"
                           y3="2.42828"
                           yFract="0.2826819"
                           z3="3.47708"
                           zFract="0.40477522"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.16554"
                           xFract="0.01927091"
                           y3="3.26791"
                           yFract="0.38042524"
                           z3="0.50278"
                           zFract="0.05852983"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4482"
                           xFract="0.40141323"
                           y3="1.49274"
                           yFract="0.17377344"
                           z3="1.53705"
                           zFract="0.17893168"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.87227"
                           xFract="0.56719264"
                           y3="1.29259"
                           yFract="0.1504735"
                           z3="7.58895"
                           zFract="0.88344787"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.56583"
                           xFract="0.99716882"
                           y3="1.35114"
                           yFract="0.15728945"
                           z3="4.33331"
                           zFract="0.50445101"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.54539"
                           xFract="0.76196455"
                           y3="6.7107"
                           yFract="0.78120869"
                           z3="2.12823"
                           zFract="0.24775236"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4268"
                           xFract="0.51533441"
                           y3="4.0520"
                           yFract="0.47170304"
                           z3="0.05718"
                           zFract="0.00665646"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.74292"
                           xFract="0.4357223"
                           y3="8.47183"
                           yFract="0.98622605"
                           z3="4.18644"
                           zFract="0.48735352"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.07851"
                           xFract="0.94043873"
                           y3="4.51331"
                           yFract="0.52540524"
                           z3="4.34784"
                           zFract="0.50614248"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.00532"
                           xFract="0.46626891"
                           y3="0.17043"
                           yFract="0.01984017"
                           z3="0.15501"
                           zFract="0.01804509"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36056"
                           xFract="0.74044805"
                           y3="1.91991"
                           yFract="0.22350133"
                           z3="1.70004"
                           zFract="0.19790573"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00093"
                           xFract="0.69858266"
                           y3="6.76454"
                           yFract="0.78747633"
                           z3="6.68167"
                           zFract="0.77782923"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84982"
                           xFract="0.21534198"
                           y3="6.44656"
                           yFract="0.75045951"
                           z3="7.17832"
                           zFract="0.83564545"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.66849"
                           xFract="0.89270732"
                           y3="4.26702"
                           yFract="0.49673403"
                           z3="7.77205"
                           zFract="0.90476299"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.34385"
                           xFract="0.2728532"
                           y3="5.68513"
                           yFract="0.66181962"
                           z3="1.97259"
                           zFract="0.22963393"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.79452"
                           xFract="0.09249198"
                           y3="8.05566"
                           yFract="0.93777871"
                           z3="4.03461"
                           zFract="0.46967863"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.28549"
                           xFract="0.26605937"
                           y3="2.42259"
                           yFract="0.28201951"
                           z3="6.45861"
                           zFract="0.75186228"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34653"
                           xFract="0.04034039"
                           y3="8.42763"
                           yFract="0.98108063"
                           z3="0.08469"
                           zFract="0.00985897"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.69707"
                           xFract="0.19755999"
                           y3="2.48529"
                           yFract="0.28931857"
                           z3="1.3329"
                           zFract="0.15516609"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.01498"
                           xFract="0.81663065"
                           y3="1.59883"
                           yFract="0.18612364"
                           z3="5.24362"
                           zFract="0.61042238"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68835"
                           xFract="0.54578207"
                           y3="4.4365"
                           yFract="0.51646361"
                           z3="4.66062"
                           zFract="0.54255395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67845"
                           xFract="0.19539239"
                           y3="2.52443"
                           yFract="0.29387495"
                           z3="3.28487"
                           zFract="0.3823996"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75042"
                           xFract="0.66942019"
                           y3="5.28227"
                           yFract="0.61492172"
                           z3="3.19595"
                           zFract="0.37204821"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.32664"
                           xFract="0.85291174"
                           y3="5.56942"
                           yFract="0.64834954"
                           z3="0.92683"
                           zFract="0.1078945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.10518"
                           xFract="0.82713105"
                           y3="3.05424"
                           yFract="0.35555141"
                           z3="3.0955"
                           zFract="0.36035458"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2990"
                           xFract="0.7332817"
                           y3="3.33793"
                           yFract="0.38857644"
                           z3="0.44024"
                           zFract="0.05124939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.05731"
                           xFract="0.93797079"
                           y3="1.01942"
                           yFract="0.11867313"
                           z3="1.49475"
                           zFract="0.17400743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.64999"
                           xFract="0.65772889"
                           y3="0.6976"
                           yFract="0.08120929"
                           z3="3.99676"
                           zFract="0.46527242"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53373"
                           xFract="0.64419478"
                           y3="8.27584"
                           yFract="0.96341039"
                           z3="1.17901"
                           zFract="0.13725138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.02802"
                           xFract="0.93456107"
                           y3="7.35555"
                           yFract="0.85627722"
                           z3="2.96723"
                           zFract="0.34542236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07527"
                           xFract="0.35799956"
                           y3="7.21255"
                           yFract="0.83963025"
                           z3="8.42021"
                           zFract="0.98021685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83126"
                           xFract="0.21318137"
                           y3="7.10409"
                           yFract="0.82700416"
                           z3="5.52219"
                           zFract="0.64285139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02104"
                           xFract="0.35168651"
                           y3="4.29731"
                           yFract="0.50026017"
                           z3="3.90975"
                           zFract="0.45514338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.51813"
                           xFract="0.06031676"
                           y3="5.31903"
                           yFract="0.61920104"
                           z3="7.34312"
                           zFract="0.85483021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60435"
                           xFract="0.76882823"
                           y3="3.0315"
                           yFract="0.35290419"
                           z3="6.48793"
                           zFract="0.7552755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.43729"
                           xFract="0.51655557"
                           y3="3.15552"
                           yFract="0.36734165"
                           z3="5.96797"
                           zFract="0.6947457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89577"
                           xFract="0.33710353"
                           y3="7.20175"
                           yFract="0.83837299"
                           z3="3.17398"
                           zFract="0.36949063"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.04204"
                           xFract="0.12130638"
                           y3="6.97933"
                           yFract="0.81248055"
                           z3="1.01816"
                           zFract="0.11852645"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49807"
                           xFract="0.40721872"
                           y3="3.96881"
                           yFract="0.46201869"
                           z3="1.52992"
                           zFract="0.17810166"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.86041"
                           xFract="0.10016239"
                           y3="5.34294"
                           yFract="0.62198446"
                           z3="3.27203"
                           zFract="0.38090486"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98423"
                           xFract="0.58022617"
                           y3="5.73539"
                           yFract="0.66767051"
                           z3="8.41558"
                           zFract="0.97967786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.87713"
                           xFract="0.8005832"
                           y3="5.80868"
                           yFract="0.67620237"
                           z3="5.20224"
                           zFract="0.60560524"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76275"
                           xFract="0.32161836"
                           y3="4.25147"
                           yFract="0.49492382"
                           z3="7.36034"
                           zFract="0.85683484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.86188"
                           xFract="0.10033352"
                           y3="3.51843"
                           yFract="0.40958888"
                           z3="5.44638"
                           zFract="0.63402616"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25733"
                           xFract="0.3791936"
                           y3="1.06773"
                           yFract="0.12429701"
                           z3="5.69935"
                           zFract="0.66347501"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32669"
                           xFract="0.15444317"
                           y3="1.31583"
                           yFract="0.15317893"
                           z3="7.68726"
                           zFract="0.89489238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.11621"
                           xFract="0.59559028"
                           y3="7.97318"
                           yFract="0.92817701"
                           z3="5.76916"
                           zFract="0.67160176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.57545"
                           xFract="0.88187631"
                           y3="7.42658"
                           yFract="0.86454599"
                           z3="7.7504"
                           zFract="0.90224266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63315"
                           xFract="0.53935611"
                           y3="2.4352"
                           yFract="0.28348747"
                           z3="3.47536"
                           zFract="0.40457499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.17047"
                           xFract="0.01984482"
                           y3="3.2686"
                           yFract="0.38050557"
                           z3="0.50169"
                           zFract="0.05840294"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45207"
                           xFract="0.40186375"
                           y3="1.49255"
                           yFract="0.17375133"
                           z3="1.53489"
                           zFract="0.17868023"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.86915"
                           xFract="0.56682943"
                           y3="1.29622"
                           yFract="0.15089608"
                           z3="7.58417"
                           zFract="0.88289142"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.57356"
                           xFract="0.99806869"
                           y3="1.34614"
                           yFract="0.15670739"
                           z3="4.33401"
                           zFract="0.5045325"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.53513"
                           xFract="0.76077016"
                           y3="6.70505"
                           yFract="0.78055096"
                           z3="2.12288"
                           zFract="0.24712955"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4273"
                           xFract="0.51539261"
                           y3="4.05713"
                           yFract="0.47230024"
                           z3="0.04779"
                           zFract="0.00556335"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.73441"
                           xFract="0.43473163"
                           y3="8.47194"
                           yFract="0.98623886"
                           z3="4.18052"
                           zFract="0.48666436"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.08413"
                           xFract="0.94109297"
                           y3="4.52215"
                           yFract="0.52643433"
                           z3="4.33545"
                           zFract="0.50470013"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.99783"
                           xFract="0.46539698"
                           y3="0.15935"
                           yFract="0.01855032"
                           z3="0.15795"
                           zFract="0.01838734"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36072"
                           xFract="0.74046667"
                           y3="1.91085"
                           yFract="0.22244663"
                           z3="1.70604"
                           zFract="0.19860421"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00192"
                           xFract="0.69869791"
                           y3="6.77374"
                           yFract="0.78854732"
                           z3="6.68211"
                           zFract="0.77788045"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84524"
                           xFract="0.21480881"
                           y3="6.45953"
                           yFract="0.75196938"
                           z3="7.19227"
                           zFract="0.8372694"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.66553"
                           xFract="0.89236274"
                           y3="4.26373"
                           yFract="0.49635104"
                           z3="7.76532"
                           zFract="0.90397953"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.35845"
                           xFract="0.27455282"
                           y3="5.68005"
                           yFract="0.66122825"
                           z3="1.97605"
                           zFract="0.23003672"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.78054"
                           xFract="0.09086453"
                           y3="8.05629"
                           yFract="0.93785205"
                           z3="4.0388"
                           zFract="0.4701664"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2829"
                           xFract="0.26575787"
                           y3="2.43072"
                           yFract="0.28296595"
                           z3="6.44774"
                           zFract="0.75059688"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34758"
                           xFract="0.04046262"
                           y3="8.42523"
                           yFract="0.98080124"
                           z3="0.08354"
                           zFract="0.00972509"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.6899"
                           xFract="0.19672531"
                           y3="2.47719"
                           yFract="0.28837563"
                           z3="1.32842"
                           zFract="0.15464456"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.00874"
                           xFract="0.81590424"
                           y3="1.60038"
                           yFract="0.18630407"
                           z3="5.24112"
                           zFract="0.61013135"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68728"
                           xFract="0.54565751"
                           y3="4.43176"
                           yFract="0.51591181"
                           z3="4.66115"
                           zFract="0.54261565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s14s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67889"
                           xFract="0.19544361"
                           y3="2.52812"
                           yFract="0.29430451"
                           z3="3.28085"
                           zFract="0.38193162"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.7518"
                           xFract="0.66958084"
                           y3="5.28178"
                           yFract="0.61486468"
                           z3="3.19686"
                           zFract="0.37215414"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.32274"
                           xFract="0.85245773"
                           y3="5.56526"
                           yFract="0.64786527"
                           z3="0.9303"
                           zFract="0.10829845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.09962"
                           xFract="0.8264838"
                           y3="3.04948"
                           yFract="0.35499728"
                           z3="3.09687"
                           zFract="0.36051407"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30046"
                           xFract="0.73345166"
                           y3="3.33971"
                           yFract="0.38878365"
                           z3="0.44899"
                           zFract="0.052268"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.05308"
                           xFract="0.93747836"
                           y3="1.02596"
                           yFract="0.11943446"
                           z3="1.4917"
                           zFract="0.17365238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65092"
                           xFract="0.65783715"
                           y3="0.69313"
                           yFract="0.08068893"
                           z3="3.99976"
                           zFract="0.46562166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53485"
                           xFract="0.64432517"
                           y3="8.27853"
                           yFract="0.96372354"
                           z3="1.18074"
                           zFract="0.13745278"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.03324"
                           xFract="0.93516874"
                           y3="7.34173"
                           yFract="0.8546684"
                           z3="2.96392"
                           zFract="0.34503704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07551"
                           xFract="0.3580275"
                           y3="7.22407"
                           yFract="0.84097132"
                           z3="8.42314"
                           zFract="0.98055793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83719"
                           xFract="0.2138717"
                           y3="7.10902"
                           yFract="0.82757807"
                           z3="5.52522"
                           zFract="0.64320411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.02582"
                           xFract="0.35224296"
                           y3="4.2914"
                           yFract="0.49957217"
                           z3="3.90474"
                           zFract="0.45456015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.51579"
                           xFract="0.06004435"
                           y3="5.32092"
                           yFract="0.61942106"
                           z3="7.3458"
                           zFract="0.8551422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60652"
                           xFract="0.76908084"
                           y3="3.02338"
                           yFract="0.35195892"
                           z3="6.48864"
                           zFract="0.75535815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4357"
                           xFract="0.51637048"
                           y3="3.14997"
                           yFract="0.36669556"
                           z3="5.96961"
                           zFract="0.69493662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89601"
                           xFract="0.33713147"
                           y3="7.20396"
                           yFract="0.83863027"
                           z3="3.17417"
                           zFract="0.36951274"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.04671"
                           xFract="0.12185002"
                           y3="6.9787"
                           yFract="0.81240721"
                           z3="1.02156"
                           zFract="0.11892225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49522"
                           xFract="0.40688694"
                           y3="3.96637"
                           yFract="0.46173465"
                           z3="1.53156"
                           zFract="0.17829257"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.86675"
                           xFract="0.10090045"
                           y3="5.3471"
                           yFract="0.62246874"
                           z3="3.27132"
                           zFract="0.38082221"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98403"
                           xFract="0.58020289"
                           y3="5.73763"
                           yFract="0.66793127"
                           z3="8.41345"
                           zFract="0.9794299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.87349"
                           xFract="0.80015946"
                           y3="5.8079"
                           yFract="0.67611157"
                           z3="5.20001"
                           zFract="0.60534564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.76123"
                           xFract="0.32144141"
                           y3="4.25654"
                           yFract="0.49551403"
                           z3="7.36607"
                           zFract="0.85750188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.85263"
                           xFract="0.0992567"
                           y3="3.52416"
                           yFract="0.41025592"
                           z3="5.44931"
                           zFract="0.63436725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.26237"
                           xFract="0.37978032"
                           y3="1.06293"
                           yFract="0.12373823"
                           z3="5.70054"
                           zFract="0.66361354"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32593"
                           xFract="0.15435469"
                           y3="1.31584"
                           yFract="0.15318009"
                           z3="7.68028"
                           zFract="0.89407982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.10655"
                           xFract="0.59446574"
                           y3="7.96838"
                           yFract="0.92761823"
                           z3="5.76252"
                           zFract="0.67082878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5772"
                           xFract="0.88208003"
                           y3="7.4288"
                           yFract="0.86480443"
                           z3="7.75471"
                           zFract="0.90274439"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63359"
                           xFract="0.53940733"
                           y3="2.44257"
                           yFract="0.28434543"
                           z3="3.47351"
                           zFract="0.40435963"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.17552"
                           xFract="0.0204327"
                           y3="3.26933"
                           yFract="0.38059055"
                           z3="0.50056"
                           zFract="0.05827139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45588"
                           xFract="0.40230728"
                           y3="1.49232"
                           yFract="0.17372455"
                           z3="1.53268"
                           zFract="0.17842296"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.86615"
                           xFract="0.56648019"
                           y3="1.29996"
                           yFract="0.15133146"
                           z3="7.57926"
                           zFract="0.88231984"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.58138"
                           xFract="0.99897903"
                           y3="1.34085"
                           yFract="0.15609157"
                           z3="4.33472"
                           zFract="0.50461515"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.52417"
                           xFract="0.75949428"
                           y3="6.69974"
                           yFract="0.77993281"
                           z3="2.11772"
                           zFract="0.24652887"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4281"
                           xFract="0.51548574"
                           y3="4.06168"
                           yFract="0.47282991"
                           z3="0.03727"
                           zFract="0.00433869"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.72681"
                           xFract="0.43384689"
                           y3="8.4725"
                           yFract="0.98630405"
                           z3="4.17525"
                           zFract="0.48605087"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.08971"
                           xFract="0.94174255"
                           y3="4.53084"
                           yFract="0.52744595"
                           z3="4.32304"
                           zFract="0.50325546"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.99052"
                           xFract="0.46454601"
                           y3="0.14857"
                           yFract="0.01729539"
                           z3="0.16166"
                           zFract="0.01881923"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36085"
                           xFract="0.74048181"
                           y3="1.90162"
                           yFract="0.22137215"
                           z3="1.71246"
                           zFract="0.19935158"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00399"
                           xFract="0.69893888"
                           y3="6.78223"
                           yFract="0.78953566"
                           z3="6.68352"
                           zFract="0.7780446"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8417"
                           xFract="0.21439672"
                           y3="6.47234"
                           yFract="0.75346063"
                           z3="7.20651"
                           zFract="0.83892712"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.66222"
                           xFract="0.89197741"
                           y3="4.26014"
                           yFract="0.49593312"
                           z3="7.75886"
                           zFract="0.90322751"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.37245"
                           xFract="0.2761826"
                           y3="5.6756"
                           yFract="0.66071021"
                           z3="1.97996"
                           zFract="0.23049189"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.76674"
                           xFract="0.08925804"
                           y3="8.05721"
                           yFract="0.93795914"
                           z3="4.04325"
                           zFract="0.47068443"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.27955"
                           xFract="0.26536788"
                           y3="2.43953"
                           yFract="0.28399154"
                           z3="6.43729"
                           zFract="0.74938037"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34836"
                           xFract="0.04055342"
                           y3="8.42365"
                           yFract="0.9806173"
                           z3="0.08224"
                           zFract="0.00957376"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.68273"
                           xFract="0.19589064"
                           y3="2.4690"
                           yFract="0.28742221"
                           z3="1.32414"
                           zFract="0.15414631"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.00177"
                           xFract="0.81509284"
                           y3="1.60216"
                           yFract="0.18651129"
                           z3="5.23863"
                           zFract="0.60984149"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68691"
                           xFract="0.54561444"
                           y3="4.42748"
                           yFract="0.51541357"
                           z3="4.66107"
                           zFract="0.54260634"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s14s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67934"
                           xFract="0.195496"
                           y3="2.5318"
                           yFract="0.29473291"
                           z3="3.27665"
                           zFract="0.38144269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75303"
                           xFract="0.66972402"
                           y3="5.28127"
                           yFract="0.61480531"
                           z3="3.19775"
                           zFract="0.37225775"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.31892"
                           xFract="0.85201303"
                           y3="5.56098"
                           yFract="0.64736702"
                           z3="0.93363"
                           zFract="0.10868611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.09412"
                           xFract="0.82584353"
                           y3="3.04479"
                           yFract="0.35445131"
                           z3="3.09827"
                           zFract="0.36067704"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30186"
                           xFract="0.73361464"
                           y3="3.34144"
                           yFract="0.38898505"
                           z3="0.45777"
                           zFract="0.0532901"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.04885"
                           xFract="0.93698594"
                           y3="1.03243"
                           yFract="0.12018765"
                           z3="1.48857"
                           zFract="0.173288"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65207"
                           xFract="0.65797103"
                           y3="0.6884"
                           yFract="0.0801383"
                           z3="4.00284"
                           zFract="0.46598021"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53602"
                           xFract="0.64446137"
                           y3="8.28109"
                           yFract="0.96402155"
                           z3="1.18254"
                           zFract="0.13766232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.03849"
                           xFract="0.9357799"
                           y3="7.32796"
                           yFract="0.8530654"
                           z3="2.96071"
                           zFract="0.34466335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07573"
                           xFract="0.35805311"
                           y3="7.23559"
                           yFract="0.84231239"
                           z3="8.42595"
                           zFract="0.98088505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8430"
                           xFract="0.21454805"
                           y3="7.11409"
                           yFract="0.82816828"
                           z3="5.52804"
                           zFract="0.6435324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03054"
                           xFract="0.35279243"
                           y3="4.28562"
                           yFract="0.49889931"
                           z3="3.89977"
                           zFract="0.45398158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.51331"
                           xFract="0.05975565"
                           y3="5.32272"
                           yFract="0.6196306"
                           z3="7.34852"
                           zFract="0.85545884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.60897"
                           xFract="0.76936605"
                           y3="3.01513"
                           yFract="0.35099852"
                           z3="6.48939"
                           zFract="0.75544546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.43402"
                           xFract="0.51617491"
                           y3="3.14432"
                           yFract="0.36603783"
                           z3="5.97129"
                           zFract="0.69513219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89623"
                           xFract="0.33715708"
                           y3="7.20602"
                           yFract="0.83887007"
                           z3="3.17424"
                           zFract="0.36952089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.05145"
                           xFract="0.12240182"
                           y3="6.97794"
                           yFract="0.81231873"
                           z3="1.02511"
                           zFract="0.11933551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49215"
                           xFract="0.40652956"
                           y3="3.96391"
                           yFract="0.46144827"
                           z3="1.53347"
                           zFract="0.17851492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.87319"
                           xFract="0.10165014"
                           y3="5.35116"
                           yFract="0.62294137"
                           z3="3.27051"
                           zFract="0.38072791"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98399"
                           xFract="0.58019823"
                           y3="5.74012"
                           yFract="0.66822114"
                           z3="8.41112"
                           zFract="0.97915866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.86993"
                           xFract="0.79974503"
                           y3="5.80711"
                           yFract="0.67601961"
                           z3="5.19795"
                           zFract="0.60510583"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75968"
                           xFract="0.32126097"
                           y3="4.26164"
                           yFract="0.49610774"
                           z3="7.37186"
                           zFract="0.85817591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.84338"
                           xFract="0.09817989"
                           y3="3.52989"
                           yFract="0.41092296"
                           z3="5.45219"
                           zFract="0.63470252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.26738"
                           xFract="0.38036354"
                           y3="1.05797"
                           yFract="0.12316083"
                           z3="5.70154"
                           zFract="0.66372995"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32512"
                           xFract="0.1542604"
                           y3="1.31574"
                           yFract="0.15316845"
                           z3="7.6733"
                           zFract="0.89326726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.09661"
                           xFract="0.5933086"
                           y3="7.96357"
                           yFract="0.92705829"
                           z3="5.75575"
                           zFract="0.67004067"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.57884"
                           xFract="0.88227095"
                           y3="7.43109"
                           yFract="0.86507101"
                           z3="7.75895"
                           zFract="0.90323798"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6338"
                           xFract="0.53943177"
                           y3="2.45039"
                           yFract="0.28525578"
                           z3="3.47152"
                           zFract="0.40412797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1807"
                           xFract="0.02103572"
                           y3="3.27012"
                           yFract="0.38068251"
                           z3="0.49939"
                           zFract="0.05813519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45964"
                           xFract="0.40274499"
                           y3="1.49205"
                           yFract="0.17369312"
                           z3="1.53042"
                           zFract="0.17815986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.86323"
                           xFract="0.56614027"
                           y3="1.30379"
                           yFract="0.15177732"
                           z3="7.57424"
                           zFract="0.88173545"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.58926"
                           xFract="0.99989636"
                           y3="1.33525"
                           yFract="0.15543966"
                           z3="4.33544"
                           zFract="0.50469897"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51256"
                           xFract="0.75814273"
                           y3="6.69481"
                           yFract="0.77935889"
                           z3="2.11281"
                           zFract="0.24595728"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42912"
                           xFract="0.51560448"
                           y3="4.06559"
                           yFract="0.47328508"
                           z3="0.02571"
                           zFract="0.00299296"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.72013"
                           xFract="0.43306926"
                           y3="8.47353"
                           yFract="0.98642395"
                           z3="4.17064"
                           zFract="0.48551421"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0952"
                           xFract="0.94238165"
                           y3="4.53938"
                           yFract="0.52844012"
                           z3="4.31063"
                           zFract="0.50181078"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.98352"
                           xFract="0.46373112"
                           y3="0.13827"
                           yFract="0.01609634"
                           z3="0.16613"
                           zFract="0.01933959"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.3609"
                           xFract="0.74048763"
                           y3="1.89221"
                           yFract="0.22027671"
                           z3="1.71927"
                           zFract="0.20014435"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.00712"
                           xFract="0.69930325"
                           y3="6.79002"
                           yFract="0.79044252"
                           z3="6.68587"
                           zFract="0.77831817"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83913"
                           xFract="0.21409754"
                           y3="6.48499"
                           yFract="0.75493324"
                           z3="7.22097"
                           zFract="0.84061044"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65855"
                           xFract="0.89155018"
                           y3="4.25622"
                           yFract="0.49547678"
                           z3="7.75266"
                           zFract="0.90250575"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.38586"
                           xFract="0.27774369"
                           y3="5.67181"
                           yFract="0.66026901"
                           z3="1.98434"
                           zFract="0.23100178"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.75313"
                           xFract="0.08767367"
                           y3="8.05841"
                           yFract="0.93809884"
                           z3="4.04798"
                           zFract="0.47123506"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.27544"
                           xFract="0.26488943"
                           y3="2.44895"
                           yFract="0.28508814"
                           z3="6.42724"
                           zFract="0.74821043"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34889"
                           xFract="0.04061512"
                           y3="8.42292"
                           yFract="0.98053232"
                           z3="0.08081"
                           zFract="0.00940729"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.67556"
                           xFract="0.19505596"
                           y3="2.46069"
                           yFract="0.28645483"
                           z3="1.32007"
                           zFract="0.15367252"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.99414"
                           xFract="0.81420462"
                           y3="1.60416"
                           yFract="0.18674411"
                           z3="5.23608"
                           zFract="0.60954463"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68726"
                           xFract="0.54565518"
                           y3="4.42365"
                           yFract="0.51496771"
                           z3="4.6604"
                           zFract="0.54252834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a32" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3O3O3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s14s15s24;s4;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14s32;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67981"
                           xFract="0.19555071"
                           y3="2.53549"
                           yFract="0.29516247"
                           z3="3.27227"
                           zFract="0.3809328"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75411"
                           xFract="0.66984975"
                           y3="5.28075"
                           yFract="0.61474478"
                           z3="3.19862"
                           zFract="0.37235903"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.31519"
                           xFract="0.85157882"
                           y3="5.55656"
                           yFract="0.64685248"
                           z3="0.93682"
                           zFract="0.10905746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.0887"
                           xFract="0.82521257"
                           y3="3.04016"
                           yFract="0.35391232"
                           z3="3.09972"
                           zFract="0.36084584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3032"
                           xFract="0.73377063"
                           y3="3.34313"
                           yFract="0.38918178"
                           z3="0.46662"
                           zFract="0.05432035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.04461"
                           xFract="0.93649235"
                           y3="1.03886"
                           yFract="0.12093618"
                           z3="1.48533"
                           zFract="0.17291083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65343"
                           xFract="0.65812935"
                           y3="0.68343"
                           yFract="0.07955973"
                           z3="4.0060"
                           zFract="0.46634807"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53723"
                           xFract="0.64460223"
                           y3="8.28353"
                           yFract="0.9643056"
                           z3="1.1844"
                           zFract="0.13787885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04375"
                           xFract="0.93639223"
                           y3="7.31422"
                           yFract="0.8514659"
                           z3="2.95757"
                           zFract="0.34429782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07592"
                           xFract="0.35807523"
                           y3="7.24712"
                           yFract="0.84365462"
                           z3="8.42863"
                           zFract="0.98119704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8487"
                           xFract="0.2152116"
                           y3="7.11931"
                           yFract="0.82877596"
                           z3="5.53067"
                           zFract="0.64383856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03519"
                           xFract="0.35333375"
                           y3="4.27996"
                           yFract="0.49824041"
                           z3="3.89482"
                           zFract="0.45340534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.51069"
                           xFract="0.05945065"
                           y3="5.32447"
                           yFract="0.61983433"
                           z3="7.35131"
                           zFract="0.85578363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.6117"
                           xFract="0.76968386"
                           y3="3.00672"
                           yFract="0.35001949"
                           z3="6.49016"
                           zFract="0.75553509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.43223"
                           xFract="0.51596653"
                           y3="3.13859"
                           yFract="0.36537079"
                           z3="5.97301"
                           zFract="0.69533242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89642"
                           xFract="0.3371792"
                           y3="7.20793"
                           yFract="0.83909242"
                           z3="3.17419"
                           zFract="0.36951507"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.05627"
                           xFract="0.12296292"
                           y3="6.97704"
                           yFract="0.81221396"
                           z3="1.02882"
                           zFract="0.1197674"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48887"
                           xFract="0.40614773"
                           y3="3.96144"
                           yFract="0.46116073"
                           z3="1.53564"
                           zFract="0.17876754"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.87977"
                           xFract="0.10241614"
                           y3="5.35514"
                           yFract="0.62340469"
                           z3="3.26961"
                           zFract="0.38062314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98414"
                           xFract="0.58021569"
                           y3="5.74288"
                           yFract="0.66854244"
                           z3="8.40859"
                           zFract="0.97886413"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.86642"
                           xFract="0.79933642"
                           y3="5.80632"
                           yFract="0.67592764"
                           z3="5.19608"
                           zFract="0.60488814"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7581"
                           xFract="0.32107704"
                           y3="4.26679"
                           yFract="0.49670726"
                           z3="7.3777"
                           zFract="0.85885576"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.83412"
                           xFract="0.09710191"
                           y3="3.53565"
                           yFract="0.4115935"
                           z3="5.45503"
                           zFract="0.63503313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.27236"
                           xFract="0.38094328"
                           y3="1.05287"
                           yFract="0.12256712"
                           z3="5.70234"
                           zFract="0.66382308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32427"
                           xFract="0.15416145"
                           y3="1.31555"
                           yFract="0.15314633"
                           z3="7.66632"
                           zFract="0.8924547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.08636"
                           xFract="0.59211537"
                           y3="7.95873"
                           yFract="0.92649485"
                           z3="5.74885"
                           zFract="0.66923742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58037"
                           xFract="0.88244906"
                           y3="7.43346"
                           yFract="0.86534691"
                           z3="7.76314"
                           zFract="0.90372575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63379"
                           xFract="0.53943061"
                           y3="2.45863"
                           yFract="0.28621502"
                           z3="3.46939"
                           zFract="0.40388001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.18598"
                           xFract="0.02165038"
                           y3="3.27096"
                           yFract="0.3807803"
                           z3="0.49816"
                           zFract="0.057992"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46335"
                           xFract="0.40317688"
                           y3="1.49173"
                           yFract="0.17365587"
                           z3="1.52812"
                           zFract="0.17789212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8604"
                           xFract="0.56581082"
                           y3="1.30771"
                           yFract="0.15223366"
                           z3="7.56913"
                           zFract="0.88114058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.00706"
                           xFract="0.00082187"
                           y3="1.32935"
                           yFract="0.15475282"
                           z3="4.33621"
                           zFract="0.50478861"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50037"
                           xFract="0.75672367"
                           y3="6.6903"
                           yFract="0.77883387"
                           z3="2.10818"
                           zFract="0.24541829"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43027"
                           xFract="0.51573836"
                           y3="4.06884"
                           yFract="0.47366343"
                           z3="0.01321"
                           zFract="0.00153781"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.71438"
                           xFract="0.43239989"
                           y3="8.47505"
                           yFract="0.9866009"
                           z3="4.16671"
                           zFract="0.48505671"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.10058"
                           xFract="0.94300795"
                           y3="4.54776"
                           yFract="0.52941565"
                           z3="4.29826"
                           zFract="0.50037076"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97698"
                           xFract="0.46296978"
                           y3="0.12868"
                           yFract="0.01497995"
                           z3="0.17134"
                           zFract="0.0199461"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36083"
                           xFract="0.74047948"
                           y3="1.88265"
                           yFract="0.2191638"
                           z3="1.72646"
                           zFract="0.20098135"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.01132"
                           xFract="0.69979218"
                           y3="6.79713"
                           yFract="0.79127021"
                           z3="6.68915"
                           zFract="0.7787"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83746"
                           xFract="0.21390313"
                           y3="6.49746"
                           yFract="0.75638491"
                           z3="7.23563"
                           zFract="0.84231705"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.65454"
                           xFract="0.89108336"
                           y3="4.25197"
                           yFract="0.49498203"
                           z3="7.74672"
                           zFract="0.90181426"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.39869"
                           xFract="0.27923726"
                           y3="5.66867"
                           yFract="0.65990347"
                           z3="1.9892"
                           zFract="0.23156754"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.73972"
                           xFract="0.08611258"
                           y3="8.05988"
                           yFract="0.93826997"
                           z3="4.05301"
                           zFract="0.47182062"/>
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                           id="a44"
                           x3="2.27059"
                           xFract="0.26432483"
                           y3="2.45897"
                           yFract="0.2862546"
                           z3="6.41756"
                           zFract="0.74708355"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34916"
                           xFract="0.04064655"
                           y3="8.42305"
                           yFract="0.98054746"
                           z3="0.07929"
                           zFract="0.00923034"/>
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                           id="a46"
                           x3="1.66841"
                           xFract="0.19422361"
                           y3="2.45223"
                           yFract="0.28546998"
                           z3="1.31622"
                           zFract="0.15322433"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.98592"
                           xFract="0.81324771"
                           y3="1.60636"
                           yFract="0.18700022"
                           z3="5.2334"
                           zFract="0.60923265"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.68836"
                           xFract="0.54578323"
                           y3="4.42026"
                           yFract="0.51457307"
                           z3="4.65916"
                           zFract="0.54238399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a34" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a34" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s14s15s24;s1s23;s2s3s8s9;s5s18;s16s26;s4s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68028"
                           xFract="0.19560543"
                           y3="2.53917"
                           yFract="0.29559087"
                           z3="3.2677"
                           zFract="0.3804008"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75502"
                           xFract="0.66995568"
                           y3="5.28021"
                           yFract="0.61468191"
                           z3="3.19947"
                           zFract="0.37245798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.31153"
                           xFract="0.85115275"
                           y3="5.5520"
                           yFract="0.64632164"
                           z3="0.93988"
                           zFract="0.10941369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.08335"
                           xFract="0.82458977"
                           y3="3.03559"
                           yFract="0.35338031"
                           z3="3.10122"
                           zFract="0.36102046"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30448"
                           xFract="0.73391964"
                           y3="3.34478"
                           yFract="0.38937386"
                           z3="0.47553"
                           zFract="0.05535759"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.04037"
                           xFract="0.93599876"
                           y3="1.04523"
                           yFract="0.12167773"
                           z3="1.48197"
                           zFract="0.17251968"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65499"
                           xFract="0.65831095"
                           y3="0.67823"
                           yFract="0.07895438"
                           z3="4.00924"
                           zFract="0.46672525"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5385"
                           xFract="0.64475007"
                           y3="8.28585"
                           yFract="0.96457568"
                           z3="1.18633"
                           zFract="0.13810352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04901"
                           xFract="0.93700456"
                           y3="7.30049"
                           yFract="0.84986755"
                           z3="2.95451"
                           zFract="0.3439416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07604"
                           xFract="0.3580892"
                           y3="7.25862"
                           yFract="0.84499337"
                           z3="8.43117"
                           zFract="0.98149273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85429"
                           xFract="0.21586235"
                           y3="7.12468"
                           yFract="0.82940109"
                           z3="5.53313"
                           zFract="0.64412494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.03977"
                           xFract="0.35386692"
                           y3="4.27443"
                           yFract="0.49759665"
                           z3="3.88991"
                           zFract="0.45283375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.50795"
                           xFract="0.05913168"
                           y3="5.32616"
                           yFract="0.62003106"
                           z3="7.35414"
                           zFract="0.85611308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.6147"
                           xFract="0.7700331"
                           y3="2.99816"
                           yFract="0.349023"
                           z3="6.49098"
                           zFract="0.75563055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.43035"
                           xFract="0.51574767"
                           y3="3.13276"
                           yFract="0.36469211"
                           z3="5.97477"
                           zFract="0.69553731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89658"
                           xFract="0.33719783"
                           y3="7.20969"
                           yFract="0.83929731"
                           z3="3.17399"
                           zFract="0.36949179"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06117"
                           xFract="0.12353335"
                           y3="6.97601"
                           yFract="0.81209406"
                           z3="1.03268"
                           zFract="0.12021676"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48541"
                           xFract="0.40574494"
                           y3="3.95895"
                           yFract="0.46087087"
                           z3="1.53803"
                           zFract="0.17904576"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.88649"
                           xFract="0.10319843"
                           y3="5.35904"
                           yFract="0.6238587"
                           z3="3.26861"
                           zFract="0.38050673"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98445"
                           xFract="0.58025178"
                           y3="5.74591"
                           yFract="0.66889517"
                           z3="8.40586"
                           zFract="0.97854633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.86298"
                           xFract="0.79893597"
                           y3="5.80554"
                           yFract="0.67583684"
                           z3="5.19439"
                           zFract="0.6046914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75648"
                           xFract="0.32088845"
                           y3="4.27199"
                           yFract="0.4973126"
                           z3="7.38361"
                           zFract="0.85954375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.82484"
                           xFract="0.0960216"
                           y3="3.54144"
                           yFract="0.41226753"
                           z3="5.4578"
                           zFract="0.63535559"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2773"
                           xFract="0.38151835"
                           y3="1.04764"
                           yFract="0.12195829"
                           z3="5.70297"
                           zFract="0.66389642"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32338"
                           xFract="0.15405784"
                           y3="1.31526"
                           yFract="0.15311257"
                           z3="7.65932"
                           zFract="0.89163982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.07581"
                           xFract="0.59088722"
                           y3="7.95384"
                           yFract="0.9259256"
                           z3="5.74182"
                           zFract="0.66841904"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58179"
                           xFract="0.88261436"
                           y3="7.4359"
                           yFract="0.86563096"
                           z3="7.76728"
                           zFract="0.9042077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63359"
                           xFract="0.53940733"
                           y3="2.46729"
                           yFract="0.28722315"
                           z3="3.46713"
                           zFract="0.40361692"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.19139"
                           xFract="0.02228017"
                           y3="3.27186"
                           yFract="0.38088507"
                           z3="0.49686"
                           zFract="0.05784066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46703"
                           xFract="0.40360528"
                           y3="1.49138"
                           yFract="0.17361512"
                           z3="1.52576"
                           zFract="0.17761738"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.85763"
                           xFract="0.56548836"
                           y3="1.3117"
                           yFract="0.15269814"
                           z3="7.56392"
                           zFract="0.88053407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.01506"
                           xFract="0.00175317"
                           y3="1.32316"
                           yFract="0.15403223"
                           z3="4.33702"
                           zFract="0.5048829"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48762"
                           xFract="0.75523941"
                           y3="6.68624"
                           yFract="0.77836124"
                           z3="2.10386"
                           zFract="0.24491539"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43147"
                           xFract="0.51587805"
                           y3="4.07139"
                           yFract="0.47396028"
                           z3="8.59002"
                           zFract="0.99998483"/>
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                           id="a35"
                           x3="3.70958"
                           xFract="0.43184111"
                           y3="8.47708"
                           yFract="0.98683722"
                           z3="4.16345"
                           zFract="0.4846772"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.10582"
                           xFract="0.94361795"
                           y3="4.55595"
                           yFract="0.53036907"
                           z3="4.28596"
                           zFract="0.49893889"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97106"
                           xFract="0.46228062"
                           y3="0.12001"
                           yFract="0.01397065"
                           z3="0.17731"
                           zFract="0.02064108"/>
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                           id="a38"
                           x3="6.36059"
                           xFract="0.74045154"
                           y3="1.87295"
                           yFract="0.2180346"
                           z3="1.73401"
                           zFract="0.20186026"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.01656"
                           xFract="0.70040218"
                           y3="6.80361"
                           yFract="0.79202456"
                           z3="6.69332"
                           zFract="0.77918544"/>
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                           id="a40"
                           x3="1.83661"
                           xFract="0.21380418"
                           y3="6.50973"
                           yFract="0.75781329"
                           z3="7.25041"
                           zFract="0.84403762"/>
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                           id="a41"
                           x3="7.65021"
                           xFract="0.8905793"
                           y3="4.24738"
                           yFract="0.49444769"
                           z3="7.74105"
                           zFract="0.9011542"/>
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                           id="a42"
                           x3="2.41093"
                           xFract="0.28066214"
                           y3="5.6662"
                           yFract="0.65961593"
                           z3="1.99454"
                           zFract="0.23218919"/>
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                           id="a43"
                           x3="0.72652"
                           xFract="0.08457594"
                           y3="8.06161"
                           yFract="0.93847136"
                           z3="4.05839"
                           zFract="0.47244692"/>
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                           id="a44"
                           x3="2.26503"
                           xFract="0.26367758"
                           y3="2.46953"
                           yFract="0.28748391"
                           z3="6.40823"
                           zFract="0.74599743"/>
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                           x3="0.3492"
                           xFract="0.04065121"
                           y3="8.42404"
                           yFract="0.9806627"
                           z3="0.0777"
                           zFract="0.00904524"/>
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                           x3="1.66132"
                           xFract="0.19339825"
                           y3="2.4436"
                           yFract="0.28446534"
                           z3="1.3126"
                           zFract="0.15280291"/>
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                           x3="6.97719"
                           xFract="0.81223143"
                           y3="1.60873"
                           yFract="0.18727612"
                           z3="5.23055"
                           zFract="0.60890087"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69021"
                           xFract="0.5459986"
                           y3="4.4173"
                           yFract="0.51422849"
                           z3="4.65738"
                           zFract="0.54217678"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
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                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
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                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68076"
                           xFract="0.1956613"
                           y3="2.54286"
                           yFract="0.29602043"
                           z3="3.26292"
                           zFract="0.37984434"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75577"
                           xFract="0.67004299"
                           y3="5.27965"
                           yFract="0.61461672"
                           z3="3.2003"
                           zFract="0.3725546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.30794"
                           xFract="0.85073483"
                           y3="5.54729"
                           yFract="0.64577334"
                           z3="0.9428"
                           zFract="0.10975361"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.07806"
                           xFract="0.82397394"
                           y3="3.03107"
                           yFract="0.35285413"
                           z3="3.10278"
                           zFract="0.36120206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3057"
                           xFract="0.73406166"
                           y3="3.34637"
                           yFract="0.38955896"
                           z3="0.48453"
                           zFract="0.0564053"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.03615"
                           xFract="0.9355075"
                           y3="1.05155"
                           yFract="0.12241346"
                           z3="1.4785"
                           zFract="0.17211573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65674"
                           xFract="0.65851467"
                           y3="0.67282"
                           yFract="0.07832459"
                           z3="4.01253"
                           zFract="0.46710824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.53982"
                           xFract="0.64490374"
                           y3="8.28806"
                           yFract="0.96483295"
                           z3="1.18834"
                           zFract="0.13833751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05425"
                           xFract="0.93761456"
                           y3="7.28676"
                           yFract="0.84826921"
                           z3="2.9515"
                           zFract="0.3435912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07608"
                           xFract="0.35809385"
                           y3="7.27007"
                           yFract="0.84632629"
                           z3="8.43356"
                           zFract="0.98177095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8598"
                           xFract="0.21650378"
                           y3="7.1302"
                           yFract="0.83004369"
                           z3="5.53545"
                           zFract="0.64439501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.04429"
                           xFract="0.3543931"
                           y3="4.26901"
                           yFract="0.4969657"
                           z3="3.88502"
                           zFract="0.4522645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.50508"
                           xFract="0.05879757"
                           y3="5.32781"
                           yFract="0.62022314"
                           z3="7.35704"
                           zFract="0.85645068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.61799"
                           xFract="0.77041609"
                           y3="2.98944"
                           yFract="0.34800788"
                           z3="6.49184"
                           zFract="0.75573067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.42836"
                           xFract="0.51551601"
                           y3="3.12684"
                           yFract="0.36400295"
                           z3="5.97657"
                           zFract="0.69574685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89671"
                           xFract="0.33721296"
                           y3="7.21129"
                           yFract="0.83948357"
                           z3="3.17366"
                           zFract="0.36945337"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.06615"
                           xFract="0.12411308"
                           y3="6.97485"
                           yFract="0.81195902"
                           z3="1.0367"
                           zFract="0.12068473"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48178"
                           xFract="0.40532236"
                           y3="3.95643"
                           yFract="0.46057751"
                           z3="1.54061"
                           zFract="0.17934611"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.89338"
                           xFract="0.10400051"
                           y3="5.36285"
                           yFract="0.62430223"
                           z3="3.2675"
                           zFract="0.38037751"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98494"
                           xFract="0.58030882"
                           y3="5.74922"
                           yFract="0.66928049"
                           z3="8.40291"
                           zFract="0.97820291"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.8596"
                           xFract="0.79854249"
                           y3="5.80475"
                           yFract="0.67574487"
                           z3="5.19288"
                           zFract="0.60451562"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75482"
                           xFract="0.3206952"
                           y3="4.27724"
                           yFract="0.49792377"
                           z3="7.38959"
                           zFract="0.8602399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.81552"
                           xFract="0.09493664"
                           y3="3.54726"
                           yFract="0.41294505"
                           z3="5.46052"
                           zFract="0.63567223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.28219"
                           xFract="0.38208761"
                           y3="1.04229"
                           yFract="0.12133548"
                           z3="5.70344"
                           zFract="0.66395113"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32244"
                           xFract="0.15394841"
                           y3="1.31488"
                           yFract="0.15306834"
                           z3="7.65229"
                           zFract="0.89082144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.06493"
                           xFract="0.58962065"
                           y3="7.94886"
                           yFract="0.92534586"
                           z3="5.73467"
                           zFract="0.66758669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58309"
                           xFract="0.8827657"
                           y3="7.43842"
                           yFract="0.86592432"
                           z3="7.77136"
                           zFract="0.90468266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6332"
                           xFract="0.53936193"
                           y3="2.47636"
                           yFract="0.28827901"
                           z3="3.46475"
                           zFract="0.40333986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.1969"
                           xFract="0.0229216"
                           y3="3.27284"
                           yFract="0.38099916"
                           z3="0.49549"
                           zFract="0.05768118"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47066"
                           xFract="0.40402786"
                           y3="1.4910"
                           yFract="0.17357089"
                           z3="1.52335"
                           zFract="0.17733683"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.85491"
                           xFract="0.56517172"
                           y3="1.31576"
                           yFract="0.15317078"
                           z3="7.55864"
                           zFract="0.87991941"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.02312"
                           xFract="0.00269145"
                           y3="1.31667"
                           yFract="0.15327671"
                           z3="4.33788"
                           zFract="0.50498302"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.47439"
                           xFract="0.75369927"
                           y3="6.68265"
                           yFract="0.77794332"
                           z3="2.09988"
                           zFract="0.24445207"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43267"
                           xFract="0.51601775"
                           y3="4.07322"
                           yFract="0.47417331"
                           z3="8.57596"
                           zFract="0.99834808"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.70572"
                           xFract="0.43139175"
                           y3="8.47963"
                           yFract="0.98713407"
                           z3="4.16088"
                           zFract="0.48437802"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.11087"
                           xFract="0.94420583"
                           y3="4.56396"
                           yFract="0.53130153"
                           z3="4.27376"
                           zFract="0.49751865"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.96593"
                           xFract="0.46168343"
                           y3="0.1125"
                           yFract="0.01309639"
                           z3="0.18404"
                           zFract="0.02142454"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.36013"
                           xFract="0.74039799"
                           y3="1.86314"
                           yFract="0.2168926"
                           z3="1.74188"
                           zFract="0.20277643"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0228"
                           xFract="0.7011286"
                           y3="6.80951"
                           yFract="0.79271139"
                           z3="6.69834"
                           zFract="0.77976983"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83648"
                           xFract="0.21378904"
                           y3="6.52175"
                           yFract="0.75921256"
                           z3="7.26527"
                           zFract="0.84576751"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64556"
                           xFract="0.89003798"
                           y3="4.24244"
                           yFract="0.49387262"
                           z3="7.73565"
                           zFract="0.90052557"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.42258"
                           xFract="0.28201835"
                           y3="5.66441"
                           yFract="0.65940756"
                           z3="2.00036"
                           zFract="0.23286671"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.71353"
                           xFract="0.08306374"
                           y3="8.06359"
                           yFract="0.93870186"
                           z3="4.06412"
                           zFract="0.47311396"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.25877"
                           xFract="0.26294883"
                           y3="2.48058"
                           yFract="0.28877027"
                           z3="6.39923"
                           zFract="0.74494972"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34902"
                           xFract="0.04063026"
                           y3="8.4259"
                           yFract="0.98087923"
                           z3="0.07608"
                           zFract="0.00885666"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.65429"
                           xFract="0.19257987"
                           y3="2.43477"
                           yFract="0.28343742"
                           z3="1.3092"
                           zFract="0.15240711"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.96801"
                           xFract="0.81116276"
                           y3="1.61126"
                           yFract="0.18757064"
                           z3="5.22746"
                           zFract="0.60854116"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69284"
                           xFract="0.54630476"
                           y3="4.41474"
                           yFract="0.51393047"
                           z3="4.65508"
                           zFract="0.54190903"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68123"
                           xFract="0.19571602"
                           y3="2.54654"
                           yFract="0.29644883"
                           z3="3.25795"
                           zFract="0.37926578"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75636"
                           xFract="0.67011168"
                           y3="5.27905"
                           yFract="0.61454687"
                           z3="3.20111"
                           zFract="0.37264889"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.30444"
                           xFract="0.85032738"
                           y3="5.54244"
                           yFract="0.64520874"
                           z3="0.9456"
                           zFract="0.11007956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.07285"
                           xFract="0.82336744"
                           y3="3.02662"
                           yFract="0.35233609"
                           z3="3.10441"
                           zFract="0.36139182"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30686"
                           xFract="0.7341967"
                           y3="3.34791"
                           yFract="0.38973823"
                           z3="0.49363"
                           zFract="0.05746465"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.03194"
                           xFract="0.9350174"
                           y3="1.05782"
                           yFract="0.12314336"
                           z3="1.4749"
                           zFract="0.17169665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.65867"
                           xFract="0.65873935"
                           y3="0.66721"
                           yFract="0.07767152"
                           z3="4.01588"
                           zFract="0.46749822"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5412"
                           xFract="0.64506438"
                           y3="8.29016"
                           yFract="0.96507741"
                           z3="1.19042"
                           zFract="0.13857965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05946"
                           xFract="0.93822107"
                           y3="7.27301"
                           yFract="0.84666854"
                           z3="2.94852"
                           zFract="0.34324429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07601"
                           xFract="0.3580857"
                           y3="7.28144"
                           yFract="0.8476499"
                           z3="8.43579"
                           zFract="0.98203055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86522"
                           xFract="0.21713473"
                           y3="7.13587"
                           yFract="0.83070375"
                           z3="5.53763"
                           zFract="0.64464879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.04875"
                           xFract="0.3549123"
                           y3="4.26372"
                           yFract="0.49634987"
                           z3="3.88015"
                           zFract="0.45169757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.50209"
                           xFract="0.0584495"
                           y3="5.32943"
                           yFract="0.62041173"
                           z3="7.36001"
                           zFract="0.85679642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.62155"
                           xFract="0.77083052"
                           y3="2.98056"
                           yFract="0.34697414"
                           z3="6.49276"
                           zFract="0.75583777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.42628"
                           xFract="0.51527387"
                           y3="3.12083"
                           yFract="0.36330331"
                           z3="5.97841"
                           zFract="0.69596105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89682"
                           xFract="0.33722577"
                           y3="7.21272"
                           yFract="0.83965004"
                           z3="3.17319"
                           zFract="0.36939866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.0712"
                           xFract="0.12470096"
                           y3="6.97357"
                           yFract="0.81181001"
                           z3="1.04088"
                           zFract="0.12117134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47799"
                           xFract="0.40488116"
                           y3="3.95389"
                           yFract="0.46028182"
                           z3="1.54335"
                           zFract="0.17966508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.90046"
                           xFract="0.10482471"
                           y3="5.36658"
                           yFract="0.62473645"
                           z3="3.26627"
                           zFract="0.38023433"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98561"
                           xFract="0.58038682"
                           y3="5.75282"
                           yFract="0.66969958"
                           z3="8.39975"
                           zFract="0.97783505"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.85628"
                           xFract="0.798156"
                           y3="5.80397"
                           yFract="0.67565407"
                           z3="5.19156"
                           zFract="0.60436195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75311"
                           xFract="0.32049614"
                           y3="4.28255"
                           yFract="0.49854192"
                           z3="7.39565"
                           zFract="0.86094536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.80616"
                           xFract="0.09384702"
                           y3="3.55312"
                           yFract="0.41362722"
                           z3="5.46317"
                           zFract="0.63598073"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.28702"
                           xFract="0.38264988"
                           y3="1.03682"
                           yFract="0.1206987"
                           z3="5.70374"
                           zFract="0.66398606"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32147"
                           xFract="0.15383549"
                           y3="1.31441"
                           yFract="0.15301362"
                           z3="7.64521"
                           zFract="0.88999724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.05373"
                           xFract="0.58831683"
                           y3="7.94378"
                           yFract="0.92475449"
                           z3="5.72741"
                           zFract="0.66674154"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58429"
                           xFract="0.88290539"
                           y3="7.44103"
                           yFract="0.86622815"
                           z3="7.7754"
                           zFract="0.90515297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63264"
                           xFract="0.53929674"
                           y3="2.48582"
                           yFract="0.28938027"
                           z3="3.46223"
                           zFract="0.4030465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.20252"
                           xFract="0.02357584"
                           y3="3.2739"
                           yFract="0.38112255"
                           z3="0.49404"
                           zFract="0.05751238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47426"
                           xFract="0.40444694"
                           y3="1.49057"
                           yFract="0.17352083"
                           z3="1.52089"
                           zFract="0.17705045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.85223"
                           xFract="0.56485973"
                           y3="1.31988"
                           yFract="0.1536504"
                           z3="7.55328"
                           zFract="0.87929544"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.03122"
                           xFract="0.0036344"
                           y3="1.30988"
                           yFract="0.15248627"
                           z3="4.33881"
                           zFract="0.50509128"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.46071"
                           xFract="0.75210675"
                           y3="6.67955"
                           yFract="0.77758244"
                           z3="2.09627"
                           zFract="0.24403182"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43378"
                           xFract="0.51614697"
                           y3="4.0743"
                           yFract="0.47429904"
                           z3="8.56125"
                           zFract="0.99663565"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.70281"
                           xFract="0.43105299"
                           y3="8.48268"
                           yFract="0.98748913"
                           z3="4.15898"
                           zFract="0.48415684"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.11571"
                           xFract="0.94476927"
                           y3="4.57177"
                           yFract="0.53221071"
                           z3="4.2617"
                           zFract="0.49611472"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.96173"
                           xFract="0.46119449"
                           y3="0.10636"
                           yFract="0.01238162"
                           z3="0.19156"
                           zFract="0.02229996"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.35941"
                           xFract="0.74031417"
                           y3="1.85322"
                           yFract="0.21573779"
                           z3="1.75008"
                           zFract="0.20373101"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02999"
                           xFract="0.7019656"
                           y3="6.81486"
                           yFract="0.7933342"
                           z3="6.70416"
                           zFract="0.78044735"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8370"
                           xFract="0.21384958"
                           y3="6.53349"
                           yFract="0.76057924"
                           z3="7.28013"
                           zFract="0.8474974"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.64062"
                           xFract="0.8894629"
                           y3="4.23714"
                           yFract="0.49325563"
                           z3="7.73053"
                           zFract="0.89992954"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.43364"
                           xFract="0.28330587"
                           y3="5.66332"
                           yFract="0.65928067"
                           z3="2.00667"
                           zFract="0.23360127"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.70077"
                           xFract="0.08157832"
                           y3="8.0658"
                           yFract="0.93895913"
                           z3="4.07022"
                           zFract="0.47382407"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.25183"
                           xFract="0.26214093"
                           y3="2.49209"
                           yFract="0.29011018"
                           z3="6.39054"
                           zFract="0.74393809"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34862"
                           xFract="0.04058369"
                           y3="8.42862"
                           yFract="0.98119587"
                           z3="0.07448"
                           zFract="0.0086704"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.64736"
                           xFract="0.19177313"
                           y3="2.42572"
                           yFract="0.28238388"
                           z3="1.30605"
                           zFract="0.15204041"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.95846"
                           xFract="0.81005102"
                           y3="1.6139"
                           yFract="0.18787797"
                           z3="5.22409"
                           zFract="0.60814885"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.69627"
                           xFract="0.54670406"
                           y3="4.41257"
                           yFract="0.51367786"
                           z3="4.65228"
                           zFract="0.54158308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6817"
                           xFract="0.19577073"
                           y3="2.55023"
                           yFract="0.29687839"
                           z3="3.25277"
                           zFract="0.37866276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75678"
                           xFract="0.67016057"
                           y3="5.27842"
                           yFract="0.61447353"
                           z3="3.2019"
                           zFract="0.37274086"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.30101"
                           xFract="0.84992809"
                           y3="5.53745"
                           yFract="0.64462784"
                           z3="0.94827"
                           zFract="0.11039039"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.0677"
                           xFract="0.82276791"
                           y3="3.02221"
                           yFract="0.35182272"
                           z3="3.10611"
                           zFract="0.36158972"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30795"
                           xFract="0.73432359"
                           y3="3.34938"
                           yFract="0.38990936"
                           z3="0.50284"
                           zFract="0.05853681"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.02776"
                           xFract="0.9345308"
                           y3="1.06403"
                           yFract="0.12386628"
                           z3="1.47116"
                           zFract="0.17126126"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66077"
                           xFract="0.65898382"
                           y3="0.66143"
                           yFract="0.07699865"
                           z3="4.01928"
                           zFract="0.46789403"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.54262"
                           xFract="0.64522969"
                           y3="8.29216"
                           yFract="0.96531024"
                           z3="1.19257"
                           zFract="0.13882993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06463"
                           xFract="0.93882292"
                           y3="7.25922"
                           yFract="0.84506321"
                           z3="2.94557"
                           zFract="0.34290087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07582"
                           xFract="0.35806358"
                           y3="7.29269"
                           yFract="0.84895954"
                           z3="8.43784"
                           zFract="0.9822692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87056"
                           xFract="0.21775638"
                           y3="7.1417"
                           yFract="0.83138243"
                           z3="5.53969"
                           zFract="0.6448886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05315"
                           xFract="0.35542452"
                           y3="4.25856"
                           yFract="0.49574919"
                           z3="3.8753"
                           zFract="0.45113297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.49899"
                           xFract="0.05808862"
                           y3="5.33103"
                           yFract="0.62059799"
                           z3="7.36304"
                           zFract="0.85714915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.6254"
                           xFract="0.77127871"
                           y3="2.9715"
                           yFract="0.34591944"
                           z3="6.49373"
                           zFract="0.75595069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4241"
                           xFract="0.51502009"
                           y3="3.11474"
                           yFract="0.36259436"
                           z3="5.98029"
                           zFract="0.69617991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8969"
                           xFract="0.33723508"
                           y3="7.21399"
                           yFract="0.83979788"
                           z3="3.17258"
                           zFract="0.36932765"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.07633"
                           xFract="0.12529816"
                           y3="6.97217"
                           yFract="0.81164704"
                           z3="1.04521"
                           zFract="0.1216754"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47408"
                           xFract="0.40442599"
                           y3="3.95132"
                           yFract="0.45998264"
                           z3="1.54622"
                           zFract="0.17999918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.90774"
                           xFract="0.10567219"
                           y3="5.37023"
                           yFract="0.62516136"
                           z3="3.26493"
                           zFract="0.38007833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98645"
                           xFract="0.58048461"
                           y3="5.75672"
                           yFract="0.67015359"
                           z3="8.39637"
                           zFract="0.97744157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.85302"
                           xFract="0.7977765"
                           y3="5.8032"
                           yFract="0.67556443"
                           z3="5.19043"
                           zFract="0.60423041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.75137"
                           xFract="0.32029358"
                           y3="4.28791"
                           yFract="0.49916589"
                           z3="7.40179"
                           zFract="0.86166013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.79674"
                           xFract="0.09275041"
                           y3="3.55902"
                           yFract="0.41431406"
                           z3="5.46576"
                           zFract="0.63628223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.29178"
                           xFract="0.38320401"
                           y3="1.03124"
                           yFract="0.12004912"
                           z3="5.7039"
                           zFract="0.66400468"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.32046"
                           xFract="0.15371792"
                           y3="1.31385"
                           yFract="0.15294843"
                           z3="7.63808"
                           zFract="0.88916722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.04222"
                           xFract="0.58697693"
                           y3="7.93855"
                           yFract="0.92414565"
                           z3="5.72004"
                           zFract="0.66588358"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58537"
                           xFract="0.88303112"
                           y3="7.44372"
                           yFract="0.8665413"
                           z3="7.77939"
                           zFract="0.90561745"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63192"
                           xFract="0.53921292"
                           y3="2.49566"
                           yFract="0.29052577"
                           z3="3.45958"
                           zFract="0.40273801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.20824"
                           xFract="0.02424172"
                           y3="3.27505"
                           yFract="0.38125643"
                           z3="0.49248"
                           zFract="0.05733078"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47782"
                           xFract="0.40486137"
                           y3="1.49012"
                           yFract="0.17346844"
                           z3="1.51837"
                           zFract="0.17675709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.84958"
                           xFract="0.56455124"
                           y3="1.32405"
                           yFract="0.15413584"
                           z3="7.54787"
                           zFract="0.87866565"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.03936"
                           xFract="0.00458199"
                           y3="1.30281"
                           yFract="0.15166324"
                           z3="4.33982"
                           zFract="0.50520886"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.44666"
                           xFract="0.75047116"
                           y3="6.67695"
                           yFract="0.77727977"
                           z3="2.09303"
                           zFract="0.24365464"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43475"
                           xFract="0.51625989"
                           y3="4.07464"
                           yFract="0.47433862"
                           z3="8.54599"
                           zFract="0.9948592"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.70086"
                           xFract="0.43082599"
                           y3="8.48623"
                           yFract="0.98790239"
                           z3="4.15773"
                           zFract="0.48401132"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12029"
                           xFract="0.94530244"
                           y3="4.57935"
                           yFract="0.53309312"
                           z3="4.24981"
                           zFract="0.49473058"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95863"
                           xFract="0.46083361"
                           y3="0.10182"
                           yFract="0.01185311"
                           z3="0.19989"
                           zFract="0.02326967"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.35838"
                           xFract="0.74019427"
                           y3="1.84322"
                           yFract="0.21457366"
                           z3="1.75859"
                           zFract="0.20472168"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03807"
                           xFract="0.70290621"
                           y3="6.81974"
                           yFract="0.79390229"
                           z3="6.71071"
                           zFract="0.78120985"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83806"
                           xFract="0.21397297"
                           y3="6.54487"
                           yFract="0.76190402"
                           z3="7.29493"
                           zFract="0.8492203"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.6354"
                           xFract="0.88885523"
                           y3="4.23149"
                           yFract="0.4925979"
                           z3="7.72568"
                           zFract="0.89936494"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.4441"
                           xFract="0.28452354"
                           y3="5.66293"
                           yFract="0.65923527"
                           z3="2.01346"
                           zFract="0.23439171"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.68825"
                           xFract="0.08012083"
                           y3="8.0682"
                           yFract="0.93923852"
                           z3="4.07671"
                           zFract="0.47457959"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.24424"
                           xFract="0.26125736"
                           y3="2.5040"
                           yFract="0.29149665"
                           z3="6.38215"
                           zFract="0.74296139"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34802"
                           xFract="0.04051384"
                           y3="8.43221"
                           yFract="0.98161379"
                           z3="0.07292"
                           zFract="0.00848879"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.64055"
                           xFract="0.19098036"
                           y3="2.41642"
                           yFract="0.28130125"
                           z3="1.30314"
                           zFract="0.15170165"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.94859"
                           xFract="0.80890203"
                           y3="1.61666"
                           yFract="0.18819927"
                           z3="5.22037"
                           zFract="0.60771579"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.70049"
                           xFract="0.54719532"
                           y3="4.41077"
                           yFract="0.51346832"
                           z3="4.64902"
                           zFract="0.54120357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68216"
                           xFract="0.19582428"
                           y3="2.55392"
                           yFract="0.29730795"
                           z3="3.24738"
                           zFract="0.3780353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75702"
                           xFract="0.67018851"
                           y3="5.27775"
                           yFract="0.61439554"
                           z3="3.20267"
                           zFract="0.3728305"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.29766"
                           xFract="0.84953811"
                           y3="5.5323"
                           yFract="0.64402831"
                           z3="0.95082"
                           zFract="0.11068724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.06263"
                           xFract="0.8221777"
                           y3="3.01786"
                           yFract="0.35131632"
                           z3="3.10788"
                           zFract="0.36179577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30897"
                           xFract="0.73444233"
                           y3="3.35079"
                           yFract="0.3900735"
                           z3="0.51217"
                           zFract="0.05962294"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.02362"
                           xFract="0.93404885"
                           y3="1.07018"
                           yFract="0.12458222"
                           z3="1.46726"
                           zFract="0.17080726"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66304"
                           xFract="0.65924807"
                           y3="0.6555"
                           yFract="0.07630833"
                           z3="4.02272"
                           zFract="0.46829449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.54411"
                           xFract="0.64540314"
                           y3="8.29406"
                           yFract="0.96553142"
                           z3="1.19481"
                           zFract="0.1390907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06973"
                           xFract="0.93941663"
                           y3="7.24541"
                           yFract="0.84345556"
                           z3="2.94264"
                           zFract="0.34255978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07548"
                           xFract="0.358024"
                           y3="7.3038"
                           yFract="0.85025288"
                           z3="8.43971"
                           zFract="0.98248689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87582"
                           xFract="0.21836871"
                           y3="7.14768"
                           yFract="0.83207858"
                           z3="5.54166"
                           zFract="0.64511793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.05749"
                           xFract="0.35592975"
                           y3="4.25353"
                           yFract="0.49516363"
                           z3="3.87049"
                           zFract="0.45057303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.49579"
                           xFract="0.0577161"
                           y3="5.33262"
                           yFract="0.62078309"
                           z3="7.36615"
                           zFract="0.85751119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.62952"
                           xFract="0.77175833"
                           y3="2.96226"
                           yFract="0.34484379"
                           z3="6.49476"
                           zFract="0.75607059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.42181"
                           xFract="0.51475351"
                           y3="3.10858"
                           yFract="0.36187726"
                           z3="5.98221"
                           zFract="0.69640342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89696"
                           xFract="0.33724206"
                           y3="7.21509"
                           yFract="0.83992594"
                           z3="3.17184"
                           zFract="0.3692415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08154"
                           xFract="0.12590467"
                           y3="6.97066"
                           yFract="0.81147125"
                           z3="1.0497"
                           zFract="0.1221981"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47004"
                           xFract="0.40395568"
                           y3="3.94871"
                           yFract="0.4596788"
                           z3="1.54919"
                           zFract="0.18034492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.91524"
                           xFract="0.10654528"
                           y3="5.3738"
                           yFract="0.62557695"
                           z3="3.26347"
                           zFract="0.37990837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98748"
                           xFract="0.58060451"
                           y3="5.76092"
                           yFract="0.67064252"
                           z3="8.39278"
                           zFract="0.97702365"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.84982"
                           xFract="0.79740398"
                           y3="5.80243"
                           yFract="0.6754748"
                           z3="5.1895"
                           zFract="0.60412214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74958"
                           xFract="0.3200852"
                           y3="4.29334"
                           yFract="0.49979801"
                           z3="7.40802"
                           zFract="0.86238538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.78727"
                           xFract="0.09164799"
                           y3="3.56498"
                           yFract="0.41500787"
                           z3="5.46826"
                           zFract="0.63657326"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.29645"
                           xFract="0.38374765"
                           y3="1.02558"
                           yFract="0.11939023"
                           z3="5.70393"
                           zFract="0.66400817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31942"
                           xFract="0.15359685"
                           y3="1.3132"
                           yFract="0.15287276"
                           z3="7.63089"
                           zFract="0.88833021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.0304"
                           xFract="0.58560093"
                           y3="7.93314"
                           yFract="0.92351586"
                           z3="5.71259"
                           zFract="0.66501631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58634"
                           xFract="0.88314404"
                           y3="7.44651"
                           yFract="0.86686609"
                           z3="7.78334"
                           zFract="0.90607728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63106"
                           xFract="0.5391128"
                           y3="2.50587"
                           yFract="0.29171434"
                           z3="3.4568"
                           zFract="0.40241438"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.21405"
                           xFract="0.02491807"
                           y3="3.27629"
                           yFract="0.38140078"
                           z3="0.49083"
                           zFract="0.0571387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48135"
                           xFract="0.4052723"
                           y3="1.48964"
                           yFract="0.17341257"
                           z3="1.5158"
                           zFract="0.17645791"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.84697"
                           xFract="0.56424741"
                           y3="1.32825"
                           yFract="0.15462477"
                           z3="7.54242"
                           zFract="0.87803121"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.04752"
                           xFract="0.00553192"
                           y3="1.29546"
                           yFract="0.15080761"
                           z3="4.34092"
                           zFract="0.50533691"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.43228"
                           xFract="0.74879715"
                           y3="6.67485"
                           yFract="0.7770353"
                           z3="2.09017"
                           zFract="0.2433217"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43553"
                           xFract="0.51635069"
                           y3="4.07421"
                           yFract="0.47428856"
                           z3="8.53028"
                           zFract="0.99303036"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.69986"
                           xFract="0.43070958"
                           y3="8.49026"
                           yFract="0.98837153"
                           z3="4.15713"
                           zFract="0.48394148"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12458"
                           xFract="0.94580185"
                           y3="4.5867"
                           yFract="0.53394875"
                           z3="4.23813"
                           zFract="0.49337088"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95677"
                           xFract="0.46061709"
                           y3="0.09908"
                           yFract="0.01153414"
                           z3="0.20906"
                           zFract="0.02433718"/>
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                           x3="6.35698"
                           xFract="0.74003129"
                           y3="1.83315"
                           yFract="0.21340139"
                           z3="1.7674"
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                           xFract="0.70394228"
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                           y3="6.55585"
                           yFract="0.76318223"
                           z3="7.30959"
                           zFract="0.85092691"/>
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                           x3="7.62993"
                           xFract="0.88821845"
                           y3="4.22548"
                           yFract="0.49189826"
                           z3="7.72112"
                           zFract="0.8988341"/>
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                           x3="2.45397"
                           xFract="0.28567253"
                           y3="5.66324"
                           yFract="0.65927135"
                           z3="2.02073"
                           zFract="0.23523803"/>
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                           xFract="0.07869362"
                           y3="8.07075"
                           yFract="0.93953537"
                           z3="4.08359"
                           zFract="0.47538051"/>
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                           x3="2.23602"
                           xFract="0.26030045"
                           y3="2.51627"
                           yFract="0.29292503"
                           z3="6.37406"
                           zFract="0.74201962"/>
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                           x3="0.34724"
                           xFract="0.04042304"
                           y3="8.43664"
                           yFract="0.9821295"
                           z3="0.07145"
                           zFract="0.00831767"/>
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                           x3="1.63389"
                           xFract="0.19020505"
                           y3="2.40686"
                           yFract="0.28018835"
                           z3="1.30049"
                           zFract="0.15139316"/>
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                           id="a47"
                           x3="6.93849"
                           xFract="0.80772627"
                           y3="1.61948"
                           yFract="0.18852755"
                           z3="5.21627"
                           zFract="0.6072385"/>
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                           id="a48"
                           x3="4.70551"
                           xFract="0.54777971"
                           y3="4.40929"
                           yFract="0.51329603"
                           z3="4.64534"
                           zFract="0.54077517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6826"
                           xFract="0.1958755"
                           y3="2.55761"
                           yFract="0.29773752"
                           z3="3.24177"
                           zFract="0.37738222"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75708"
                           xFract="0.67019549"
                           y3="5.27704"
                           yFract="0.61431289"
                           z3="3.20341"
                           zFract="0.37291664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.29439"
                           xFract="0.84915744"
                           y3="5.52702"
                           yFract="0.64341366"
                           z3="0.95326"
                           zFract="0.11097128"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.05763"
                           xFract="0.82159564"
                           y3="3.01357"
                           yFract="0.35081691"
                           z3="3.10973"
                           zFract="0.36201113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30992"
                           xFract="0.73455292"
                           y3="3.35213"
                           yFract="0.39022949"
                           z3="0.52163"
                           zFract="0.0607242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.01952"
                           xFract="0.93357156"
                           y3="1.07627"
                           yFract="0.12529117"
                           z3="1.46322"
                           zFract="0.17033695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66545"
                           xFract="0.65952863"
                           y3="0.64944"
                           yFract="0.07560287"
                           z3="4.02618"
                           zFract="0.46869727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.54566"
                           xFract="0.64558358"
                           y3="8.29586"
                           yFract="0.96574096"
                           z3="1.19712"
                           zFract="0.13935961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.07475"
                           xFract="0.94000102"
                           y3="7.23155"
                           yFract="0.84184208"
                           z3="2.93972"
                           zFract="0.34221986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07498"
                           xFract="0.3579658"
                           y3="7.31475"
                           yFract="0.85152759"
                           z3="8.44139"
                           zFract="0.98268246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88101"
                           xFract="0.21897289"
                           y3="7.15381"
                           yFract="0.83279218"
                           z3="5.54355"
                           zFract="0.64533795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06177"
                           xFract="0.35642799"
                           y3="4.24864"
                           yFract="0.49459437"
                           z3="3.8657"
                           zFract="0.45001541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.49249"
                           xFract="0.05733194"
                           y3="5.33422"
                           yFract="0.62096935"
                           z3="7.36932"
                           zFract="0.85788022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.63393"
                           xFract="0.77227171"
                           y3="2.95286"
                           yFract="0.34374952"
                           z3="6.49586"
                           zFract="0.75619865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.41943"
                           xFract="0.51447645"
                           y3="3.10235"
                           yFract="0.36115201"
                           z3="5.98415"
                           zFract="0.69662926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8970"
                           xFract="0.33724672"
                           y3="7.21603"
                           yFract="0.84003536"
                           z3="3.17095"
                           zFract="0.3691379"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.08682"
                           xFract="0.12651932"
                           y3="6.96903"
                           yFract="0.8112815"
                           z3="1.05432"
                           zFract="0.12273592"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46591"
                           xFract="0.4034749"
                           y3="3.94607"
                           yFract="0.45937147"
                           z3="1.55224"
                           zFract="0.18069998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.92297"
                           xFract="0.10744515"
                           y3="5.37727"
                           yFract="0.6259809"
                           z3="3.26188"
                           zFract="0.37972328"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.98867"
                           xFract="0.58074304"
                           y3="5.76541"
                           yFract="0.67116521"
                           z3="8.38896"
                           zFract="0.97657896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.84668"
                           xFract="0.79703844"
                           y3="5.80168"
                           yFract="0.67538749"
                           z3="5.18876"
                           zFract="0.604036"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74774"
                           xFract="0.31987101"
                           y3="4.29883"
                           yFract="0.50043711"
                           z3="7.41433"
                           zFract="0.86311994"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.77773"
                           xFract="0.09053742"
                           y3="3.57099"
                           yFract="0.41570751"
                           z3="5.47068"
                           zFract="0.63685498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.30102"
                           xFract="0.38427966"
                           y3="1.01984"
                           yFract="0.11872202"
                           z3="5.70383"
                           zFract="0.66399653"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31833"
                           xFract="0.15346996"
                           y3="1.31247"
                           yFract="0.15278778"
                           z3="7.62362"
                           zFract="0.88748389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.01828"
                           xFract="0.58419001"
                           y3="7.92752"
                           yFract="0.92286162"
                           z3="5.70508"
                           zFract="0.66414205"/>
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                           id="a27"
                           x3="7.5872"
                           xFract="0.88324415"
                           y3="7.44939"
                           yFract="0.86720136"
                           z3="7.78725"
                           zFract="0.90653245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63006"
                           xFract="0.53899639"
                           y3="2.51641"
                           yFract="0.29294132"
                           z3="3.45389"
                           zFract="0.40207562"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.21995"
                           xFract="0.02560491"
                           y3="3.27764"
                           yFract="0.38155794"
                           z3="0.48906"
                           zFract="0.05693265"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48484"
                           xFract="0.40567858"
                           y3="1.48914"
                           yFract="0.17335436"
                           z3="1.51318"
                           zFract="0.17615291"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.84437"
                           xFract="0.56394473"
                           y3="1.33248"
                           yFract="0.15511719"
                           z3="7.53692"
                           zFract="0.87739094"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.0557"
                           xFract="0.00648417"
                           y3="1.28784"
                           yFract="0.14992054"
                           z3="4.34211"
                           zFract="0.50547544"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.41765"
                           xFract="0.74709403"
                           y3="6.67325"
                           yFract="0.77684904"
                           z3="2.0877"
                           zFract="0.24303417"/>
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                           id="a34"
                           x3="4.43609"
                           xFract="0.51641588"
                           y3="4.07304"
                           yFract="0.47415236"
                           z3="8.51419"
                           zFract="0.99115728"/>
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                           id="a35"
                           x3="3.69981"
                           xFract="0.43070376"
                           y3="8.49472"
                           yFract="0.98889073"
                           z3="4.15713"
                           zFract="0.48394148"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12856"
                           xFract="0.94626517"
                           y3="4.59379"
                           yFract="0.53477411"
                           z3="4.22669"
                           zFract="0.49203912"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95628"
                           xFract="0.46056005"
                           y3="0.09832"
                           yFract="0.01144567"
                           z3="0.21906"
                           zFract="0.0255013"/>
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                           id="a38"
                           x3="6.35517"
                           xFract="0.73982059"
                           y3="1.82304"
                           yFract="0.21222446"
                           z3="1.77648"
                           zFract="0.2068043"/>
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                           id="a39"
                           x3="6.05661"
                           xFract="0.7050645"
                           y3="6.82834"
                           yFract="0.79490344"
                           z3="6.72569"
                           zFract="0.78295371"/>
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                           x3="1.84146"
                           xFract="0.21436878"
                           y3="6.56636"
                           yFract="0.76440572"
                           z3="7.32402"
                           zFract="0.85260674"/>
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                           id="a41"
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                           xFract="0.8875549"
                           y3="4.21911"
                           yFract="0.49115672"
                           z3="7.71685"
                           zFract="0.89833702"/>
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                           x3="2.46324"
                           xFract="0.28675168"
                           y3="5.66427"
                           yFract="0.65939126"
                           z3="2.02846"
                           zFract="0.23613789"/>
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                           id="a43"
                           x3="0.66401"
                           xFract="0.077299"
                           y3="8.07342"
                           yFract="0.93984619"
                           z3="4.09087"
                           zFract="0.47622799"/>
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                           id="a44"
                           x3="2.2272"
                           xFract="0.25927369"
                           y3="2.52883"
                           yFract="0.29438717"
                           z3="6.36626"
                           zFract="0.7411116"/>
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                           x3="0.34629"
                           xFract="0.04031245"
                           y3="8.44191"
                           yFract="0.98274299"
                           z3="0.07011"
                           zFract="0.00816167"/>
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                           x3="1.62739"
                           xFract="0.18944837"
                           y3="2.39702"
                           yFract="0.27904285"
                           z3="1.29811"
                           zFract="0.1511161"/>
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                           x3="6.92823"
                           xFract="0.80653187"
                           y3="1.62236"
                           yFract="0.18886282"
                           z3="5.21175"
                           zFract="0.60671232"/>
                     <atom elementType="O"
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                           x3="4.71133"
                           xFract="0.54845723"
                           y3="4.40813"
                           yFract="0.51316099"
                           z3="4.64127"
                           zFract="0.54030137"/>
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                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68301"
                           xFract="0.19592323"
                           y3="2.5613"
                           yFract="0.29816708"
                           z3="3.23596"
                           zFract="0.37670587"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75697"
                           xFract="0.67018269"
                           y3="5.2763"
                           yFract="0.61422674"
                           z3="3.20412"
                           zFract="0.3729993"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.29119"
                           xFract="0.84878492"
                           y3="5.52162"
                           yFract="0.64278503"
                           z3="0.95558"
                           zFract="0.11124136"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.05272"
                           xFract="0.82102405"
                           y3="3.00933"
                           yFract="0.35032332"
                           z3="3.11168"
                           zFract="0.36223813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3108"
                           xFract="0.73465537"
                           y3="3.35339"
                           yFract="0.39037617"
                           z3="0.53122"
                           zFract="0.06184059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.01548"
                           xFract="0.93310126"
                           y3="1.08228"
                           yFract="0.12599081"
                           z3="1.45901"
                           zFract="0.16984685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.66801"
                           xFract="0.65982664"
                           y3="0.64327"
                           yFract="0.0748846"
                           z3="4.02965"
                           zFract="0.46910122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.54727"
                           xFract="0.64577101"
                           y3="8.29757"
                           yFract="0.96594003"
                           z3="1.19952"
                           zFract="0.139639"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.07969"
                           xFract="0.9405761"
                           y3="7.21767"
                           yFract="0.84022628"
                           z3="2.93681"
                           zFract="0.3418811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07432"
                           xFract="0.35788897"
                           y3="7.32551"
                           yFract="0.85278019"
                           z3="8.44287"
                           zFract="0.98285475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88612"
                           xFract="0.21956775"
                           y3="7.1601"
                           yFract="0.83352442"
                           z3="5.54537"
                           zFract="0.64554982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.06599"
                           xFract="0.35691925"
                           y3="4.2439"
                           yFract="0.49404258"
                           z3="3.86096"
                           zFract="0.44946362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.4891"
                           xFract="0.0569373"
                           y3="5.33583"
                           yFract="0.62115677"
                           z3="7.37258"
                           zFract="0.85825972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.6386"
                           xFract="0.77281535"
                           y3="2.94329"
                           yFract="0.34263545"
                           z3="6.49703"
                           zFract="0.75633485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.41696"
                           xFract="0.51418891"
                           y3="3.09608"
                           yFract="0.3604221"
                           z3="5.98612"
                           zFract="0.69685859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89704"
                           xFract="0.33725138"
                           y3="7.21682"
                           yFract="0.84012733"
                           z3="3.16994"
                           zFract="0.36902032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09215"
                           xFract="0.1271398"
                           y3="6.96731"
                           yFract="0.81108127"
                           z3="1.05909"
                           zFract="0.12329121"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46168"
                           xFract="0.40298247"
                           y3="3.9434"
                           yFract="0.45906065"
                           z3="1.55533"
                           zFract="0.1810597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.93094"
                           xFract="0.10837296"
                           y3="5.38065"
                           yFract="0.62637437"
                           z3="3.26017"
                           zFract="0.37952421"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99005"
                           xFract="0.58090369"
                           y3="5.77019"
                           yFract="0.67172166"
                           z3="8.38491"
                           zFract="0.97610749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.8436"
                           xFract="0.79667989"
                           y3="5.80094"
                           yFract="0.67530134"
                           z3="5.18823"
                           zFract="0.6039743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74585"
                           xFract="0.31965099"
                           y3="4.30438"
                           yFract="0.5010832"
                           z3="7.42073"
                           zFract="0.86386498"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.76813"
                           xFract="0.08941986"
                           y3="3.57706"
                           yFract="0.41641414"
                           z3="5.47301"
                           zFract="0.63712622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.30546"
                           xFract="0.38479653"
                           y3="1.01405"
                           yFract="0.11804799"
                           z3="5.70361"
                           zFract="0.66397092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31721"
                           xFract="0.15333958"
                           y3="1.31166"
                           yFract="0.15269349"
                           z3="7.61628"
                           zFract="0.88662943"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.00588"
                           xFract="0.5827465"
                           y3="7.92166"
                           yFract="0.92217944"
                           z3="5.69752"
                           zFract="0.66326197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58795"
                           xFract="0.88333146"
                           y3="7.45236"
                           yFract="0.86754711"
                           z3="7.79112"
                           zFract="0.90698297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62895"
                           xFract="0.53886717"
                           y3="2.52727"
                           yFract="0.29420556"
                           z3="3.45086"
                           zFract="0.40172289"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.22593"
                           xFract="0.02630105"
                           y3="3.27909"
                           yFract="0.38172673"
                           z3="0.48717"
                           zFract="0.05671263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48828"
                           xFract="0.40607904"
                           y3="1.48863"
                           yFract="0.17329499"
                           z3="1.51051"
                           zFract="0.17584209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8418"
                           xFract="0.56364555"
                           y3="1.33674"
                           yFract="0.15561311"
                           z3="7.53141"
                           zFract="0.87674951"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.06388"
                           xFract="0.00743642"
                           y3="1.27997"
                           yFract="0.14900438"
                           z3="4.34341"
                           zFract="0.50562678"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.40282"
                           xFract="0.74536764"
                           y3="6.67215"
                           yFract="0.77672099"
                           z3="2.08562"
                           zFract="0.24279203"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43639"
                           xFract="0.5164508"
                           y3="4.07114"
                           yFract="0.47393117"
                           z3="8.4978"
                           zFract="0.98924928"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.70069"
                           xFract="0.4308062"
                           y3="8.49957"
                           yFract="0.98945533"
                           z3="4.15769"
                           zFract="0.48400667"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13218"
                           xFract="0.94668658"
                           y3="4.6006"
                           yFract="0.53556688"
                           z3="4.21554"
                           zFract="0.49074112"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95727"
                           xFract="0.46067529"
                           y3="0.09966"
                           yFract="0.01160166"
                           z3="0.22992"
                           zFract="0.02676554"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.3529"
                           xFract="0.73955633"
                           y3="1.8129"
                           yFract="0.21104404"
                           z3="1.78583"
                           zFract="0.20789275"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06688"
                           xFract="0.70626005"
                           y3="6.83217"
                           yFract="0.7953493"
                           z3="6.73395"
                           zFract="0.78391527"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8436"
                           xFract="0.2146179"
                           y3="6.57632"
                           yFract="0.76556519"
                           z3="7.33814"
                           zFract="0.85425048"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.61833"
                           xFract="0.88686807"
                           y3="4.2124"
                           yFract="0.49037559"
                           z3="7.71287"
                           zFract="0.8978737"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.47191"
                           xFract="0.28776097"
                           y3="5.66601"
                           yFract="0.65959382"
                           z3="2.03665"
                           zFract="0.23709131"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.65233"
                           xFract="0.0759393"
                           y3="8.07615"
                           yFract="0.940164"
                           z3="4.09854"
                           zFract="0.47712087"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21781"
                           xFract="0.25818058"
                           y3="2.54164"
                           yFract="0.29587841"
                           z3="6.35876"
                           zFract="0.74023851"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34519"
                           xFract="0.0401844"
                           y3="8.44799"
                           yFract="0.98345078"
                           z3="0.06892"
                           zFract="0.00802314"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.62109"
                           xFract="0.18871498"
                           y3="2.38688"
                           yFract="0.27786243"
                           z3="1.2960"
                           zFract="0.15087047"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.91786"
                           xFract="0.80532468"
                           y3="1.62527"
                           yFract="0.18920158"
                           z3="5.20676"
                           zFract="0.60613142"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.71794"
                           xFract="0.54922671"
                           y3="4.40724"
                           yFract="0.51305738"
                           z3="4.63686"
                           zFract="0.539788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6834"
                           xFract="0.19596863"
                           y3="2.56498"
                           yFract="0.29859547"
                           z3="3.22994"
                           zFract="0.37600506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75667"
                           xFract="0.67014776"
                           y3="5.27551"
                           yFract="0.61413477"
                           z3="3.20481"
                           zFract="0.37307962"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.28808"
                           xFract="0.84842288"
                           y3="5.51609"
                           yFract="0.64214127"
                           z3="0.95781"
                           zFract="0.11150096"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.0479"
                           xFract="0.82046295"
                           y3="3.00516"
                           yFract="0.34983788"
                           z3="3.11371"
                           zFract="0.36247445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3116"
                           xFract="0.7347485"
                           y3="3.35457"
                           yFract="0.39051354"
                           z3="0.54093"
                           zFract="0.06297096"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.01151"
                           xFract="0.9326391"
                           y3="1.08821"
                           yFract="0.12668114"
                           z3="1.45464"
                           zFract="0.16933813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67071"
                           xFract="0.66014095"
                           y3="0.6370"
                           yFract="0.0741547"
                           z3="4.03313"
                           zFract="0.46950634"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.54895"
                           xFract="0.64596658"
                           y3="8.29917"
                           yFract="0.96612629"
                           z3="1.20201"
                           zFract="0.13992887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.08452"
                           xFract="0.94113837"
                           y3="7.20377"
                           yFract="0.83860815"
                           z3="2.93389"
                           zFract="0.34154117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07348"
                           xFract="0.35779118"
                           y3="7.33607"
                           yFract="0.85400951"
                           z3="8.44414"
                           zFract="0.98300259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89116"
                           xFract="0.22015447"
                           y3="7.16652"
                           yFract="0.83427179"
                           z3="5.54714"
                           zFract="0.64575587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07015"
                           xFract="0.35740353"
                           y3="4.23932"
                           yFract="0.49350941"
                           z3="3.85627"
                           zFract="0.44891764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.48563"
                           xFract="0.05653335"
                           y3="5.33746"
                           yFract="0.62134652"
                           z3="7.37591"
                           zFract="0.85864738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.64354"
                           xFract="0.77339043"
                           y3="2.93355"
                           yFract="0.34150159"
                           z3="6.49827"
                           zFract="0.7564792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.41439"
                           xFract="0.51388973"
                           y3="3.08977"
                           yFract="0.35968754"
                           z3="5.9881"
                           zFract="0.69708909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89707"
                           xFract="0.33725487"
                           y3="7.21746"
                           yFract="0.84020183"
                           z3="3.1688"
                           zFract="0.36888761"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.09755"
                           xFract="0.12776843"
                           y3="6.9655"
                           yFract="0.81087056"
                           z3="1.06398"
                           zFract="0.12386046"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45739"
                           xFract="0.40248306"
                           y3="3.9407"
                           yFract="0.45874634"
                           z3="1.55844"
                           zFract="0.18142174"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.93916"
                           xFract="0.10932987"
                           y3="5.38392"
                           yFract="0.62675504"
                           z3="3.25834"
                           zFract="0.37931118"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.9916"
                           xFract="0.58108413"
                           y3="5.77524"
                           yFract="0.67230954"
                           z3="8.38065"
                           zFract="0.97561157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.8406"
                           xFract="0.79633066"
                           y3="5.80022"
                           yFract="0.67521752"
                           z3="5.1879"
                           zFract="0.60393588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74391"
                           xFract="0.31942515"
                           y3="4.30999"
                           yFract="0.50173628"
                           z3="7.42721"
                           zFract="0.86461933"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.75847"
                           xFract="0.08829531"
                           y3="3.58318"
                           yFract="0.41712658"
                           z3="5.47524"
                           zFract="0.63738582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.30976"
                           xFract="0.3852971"
                           y3="1.00821"
                           yFract="0.11736814"
                           z3="5.70328"
                           zFract="0.66393251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31605"
                           xFract="0.15320454"
                           y3="1.31078"
                           yFract="0.15259104"
                           z3="7.60886"
                           zFract="0.88576565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.99321"
                           xFract="0.58127155"
                           y3="7.91554"
                           yFract="0.921467"
                           z3="5.68994"
                           zFract="0.66237957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5886"
                           xFract="0.88340713"
                           y3="7.45544"
                           yFract="0.86790566"
                           z3="7.79495"
                           zFract="0.90742883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62774"
                           xFract="0.53872631"
                           y3="2.53842"
                           yFract="0.29550356"
                           z3="3.44771"
                           zFract="0.40135619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.23197"
                           xFract="0.02700418"
                           y3="3.28066"
                           yFract="0.3819095"
                           z3="0.48515"
                           zFract="0.05647748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.49167"
                           xFract="0.40647368"
                           y3="1.48811"
                           yFract="0.17323445"
                           z3="1.5078"
                           zFract="0.17552662"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83925"
                           xFract="0.5633487"
                           y3="1.3410"
                           yFract="0.15610903"
                           z3="7.52589"
                           zFract="0.87610691"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.07205"
                           xFract="0.00838751"
                           y3="1.27188"
                           yFract="0.1480626"
                           z3="4.34481"
                           zFract="0.50578975"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38788"
                           xFract="0.74362843"
                           y3="6.67154"
                           yFract="0.77664998"
                           z3="2.08391"
                           zFract="0.24259296"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43642"
                           xFract="0.51645429"
                           y3="4.06854"
                           yFract="0.4736285"
                           z3="8.48119"
                           zFract="0.98731567"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.70249"
                           xFract="0.43101574"
                           y3="8.50476"
                           yFract="0.99005951"
                           z3="4.15876"
                           zFract="0.48413123"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13543"
                           xFract="0.94706492"
                           y3="4.60712"
                           yFract="0.53632589"
                           z3="4.20471"
                           zFract="0.48948038"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.95979"
                           xFract="0.46096865"
                           y3="0.10319"
                           yFract="0.0120126"
                           z3="0.2416"
                           zFract="0.02812524"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.35013"
                           xFract="0.73923387"
                           y3="1.80277"
                           yFract="0.20986478"
                           z3="1.79541"
                           zFract="0.20900799"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07768"
                           xFract="0.70751731"
                           y3="6.83576"
                           yFract="0.79576722"
                           z3="6.74261"
                           zFract="0.78492341"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8459"
                           xFract="0.21488565"
                           y3="6.58565"
                           yFract="0.76665131"
                           z3="7.35186"
                           zFract="0.85584766"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.61226"
                           xFract="0.88616145"
                           y3="4.20535"
                           yFract="0.48955488"
                           z3="7.70921"
                           zFract="0.89744763"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.47997"
                           xFract="0.28869926"
                           y3="5.66844"
                           yFract="0.6598767"
                           z3="2.04525"
                           zFract="0.23809246"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.64097"
                           xFract="0.07461686"
                           y3="8.07886"
                           yFract="0.94047947"
                           z3="4.10659"
                           zFract="0.47805799"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.20788"
                           xFract="0.25702461"
                           y3="2.55464"
                           yFract="0.29739177"
                           z3="6.35156"
                           zFract="0.73940034"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34395"
                           xFract="0.04004004"
                           y3="8.45486"
                           yFract="0.98425054"
                           z3="0.06793"
                           zFract="0.00790789"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.61502"
                           xFract="0.18800835"
                           y3="2.37644"
                           yFract="0.27664708"
                           z3="1.29417"
                           zFract="0.15065743"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.90747"
                           xFract="0.80411515"
                           y3="1.62819"
                           yFract="0.1895415"
                           z3="5.20128"
                           zFract="0.60549348"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.72531"
                           xFract="0.55008467"
                           y3="4.4066"
                           yFract="0.51298288"
                           z3="4.63214"
                           zFract="0.53923853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12s16;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68375"
                           xFract="0.19600938"
                           y3="2.56865"
                           yFract="0.29902271"
                           z3="3.22372"
                           zFract="0.37528098"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75618"
                           xFract="0.67009072"
                           y3="5.27468"
                           yFract="0.61403815"
                           z3="3.20545"
                           zFract="0.37315412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.28504"
                           xFract="0.84806898"
                           y3="5.51046"
                           yFract="0.64148587"
                           z3="0.95994"
                           zFract="0.11174892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.04318"
                           xFract="0.81991348"
                           y3="3.00106"
                           yFract="0.34936059"
                           z3="3.11583"
                           zFract="0.36272124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31232"
                           xFract="0.73483231"
                           y3="3.35566"
                           yFract="0.39064043"
                           z3="0.55078"
                           zFract="0.06411762"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.00762"
                           xFract="0.93218625"
                           y3="1.09406"
                           yFract="0.12736215"
                           z3="1.4501"
                           zFract="0.16880962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67353"
                           xFract="0.66046924"
                           y3="0.63067"
                           yFract="0.07341781"
                           z3="4.0366"
                           zFract="0.46991029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.55071"
                           xFract="0.64617147"
                           y3="8.30068"
                           yFract="0.96630207"
                           z3="1.20459"
                           zFract="0.14022921"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.08923"
                           xFract="0.94168667"
                           y3="7.18986"
                           yFract="0.83698885"
                           z3="2.93098"
                           zFract="0.34120241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07248"
                           xFract="0.35767477"
                           y3="7.34643"
                           yFract="0.85521554"
                           z3="8.44521"
                           zFract="0.98312716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89612"
                           xFract="0.22073188"
                           y3="7.17309"
                           yFract="0.83503661"
                           z3="5.54886"
                           zFract="0.6459561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07423"
                           xFract="0.35787849"
                           y3="4.23491"
                           yFract="0.49299603"
                           z3="3.85166"
                           zFract="0.44838098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.48208"
                           xFract="0.05612009"
                           y3="5.33912"
                           yFract="0.62153977"
                           z3="7.37931"
                           zFract="0.85904318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.64875"
                           xFract="0.77399694"
                           y3="2.92367"
                           yFract="0.34035144"
                           z3="6.49959"
                           zFract="0.75663286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.41174"
                           xFract="0.51358124"
                           y3="3.08345"
                           yFract="0.35895181"
                           z3="5.9901"
                           zFract="0.69732191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89711"
                           xFract="0.33725953"
                           y3="7.21796"
                           yFract="0.84026004"
                           z3="3.16756"
                           zFract="0.36874326"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.10299"
                           xFract="0.12840171"
                           y3="6.9636"
                           yFract="0.81064938"
                           z3="1.06899"
                           zFract="0.12444369"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45303"
                           xFract="0.40197551"
                           y3="3.93796"
                           yFract="0.45842737"
                           z3="1.56154"
                           zFract="0.18178262"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.94762"
                           xFract="0.11031472"
                           y3="5.38708"
                           yFract="0.62712291"
                           z3="3.25638"
                           zFract="0.37908301"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99331"
                           xFract="0.5812832"
                           y3="5.78056"
                           yFract="0.67292886"
                           z3="8.37616"
                           zFract="0.97508888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.83766"
                           xFract="0.7959884"
                           y3="5.79952"
                           yFract="0.67513604"
                           z3="5.18778"
                           zFract="0.60392191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.74192"
                           xFract="0.31919348"
                           y3="4.31565"
                           yFract="0.50239517"
                           z3="7.43377"
                           zFract="0.865383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.74874"
                           xFract="0.08716262"
                           y3="3.58935"
                           yFract="0.41784484"
                           z3="5.47735"
                           zFract="0.63763145"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.3139"
                           xFract="0.38577905"
                           y3="1.00236"
                           yFract="0.11668713"
                           z3="5.70286"
                           zFract="0.66388361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31486"
                           xFract="0.15306601"
                           y3="1.30983"
                           yFract="0.15248045"
                           z3="7.60136"
                           zFract="0.88489255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.98031"
                           xFract="0.57976983"
                           y3="7.90912"
                           yFract="0.92071963"
                           z3="5.68238"
                           zFract="0.66149949"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58915"
                           xFract="0.88347116"
                           y3="7.45863"
                           yFract="0.86827701"
                           z3="7.79874"
                           zFract="0.90787003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62644"
                           xFract="0.53857498"
                           y3="2.54984"
                           yFract="0.29683299"
                           z3="3.44444"
                           zFract="0.40097552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.23807"
                           xFract="0.0277143"
                           y3="3.28234"
                           yFract="0.38210507"
                           z3="0.4830"
                           zFract="0.05622719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.49501"
                           xFract="0.4068625"
                           y3="1.48759"
                           yFract="0.17317392"
                           z3="1.50506"
                           zFract="0.17520765"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83672"
                           xFract="0.56305418"
                           y3="1.34526"
                           yFract="0.15660494"
                           z3="7.52037"
                           zFract="0.87546431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.0802"
                           xFract="0.00933627"
                           y3="1.26358"
                           yFract="0.14709638"
                           z3="4.34633"
                           zFract="0.5059667"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37289"
                           xFract="0.74188341"
                           y3="6.67139"
                           yFract="0.77663251"
                           z3="2.08255"
                           zFract="0.24243464"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43616"
                           xFract="0.51642403"
                           y3="4.06528"
                           yFract="0.473249"
                           z3="8.46444"
                           zFract="0.98536577"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.70518"
                           xFract="0.43132889"
                           y3="8.51021"
                           yFract="0.99069396"
                           z3="4.16027"
                           zFract="0.48430701"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13827"
                           xFract="0.94739553"
                           y3="4.61332"
                           yFract="0.53704765"
                           z3="4.19426"
                           zFract="0.48826387"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.9639"
                           xFract="0.46144711"
                           y3="0.10893"
                           yFract="0.0126808"
                           z3="0.25408"
                           zFract="0.02957806"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.34682"
                           xFract="0.73884854"
                           y3="1.79266"
                           yFract="0.20868785"
                           z3="1.80523"
                           zFract="0.21015115"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0889"
                           xFract="0.70882346"
                           y3="6.83916"
                           yFract="0.79616302"
                           z3="6.75156"
                           zFract="0.7859653"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84827"
                           xFract="0.21516154"
                           y3="6.5943"
                           yFract="0.76765828"
                           z3="7.36507"
                           zFract="0.85738547"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.60607"
                           xFract="0.88544086"
                           y3="4.19798"
                           yFract="0.48869692"
                           z3="7.70587"
                           zFract="0.89705881"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.48743"
                           xFract="0.28956769"
                           y3="5.67157"
                           yFract="0.66024107"
                           z3="2.05426"
                           zFract="0.23914133"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.62995"
                           xFract="0.07333399"
                           y3="8.08148"
                           yFract="0.94078447"
                           z3="4.1150"
                           zFract="0.47903702"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.19746"
                           xFract="0.25581159"
                           y3="2.56779"
                           yFract="0.29892259"
                           z3="6.34468"
                           zFract="0.73859942"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34258"
                           xFract="0.03988056"
                           y3="8.46249"
                           yFract="0.98513876"
                           z3="0.06717"
                           zFract="0.00781942"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.60918"
                           xFract="0.1873285"
                           y3="2.36571"
                           yFract="0.27539798"
                           z3="1.29263"
                           zFract="0.15047816"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.89711"
                           xFract="0.80290912"
                           y3="1.63109"
                           yFract="0.1898791"
                           z3="5.19528"
                           zFract="0.60479501"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.73343"
                           xFract="0.55102994"
                           y3="4.40617"
                           yFract="0.51293282"
                           z3="4.62716"
                           zFract="0.5386588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3;;;;;;;s1;;;s14;s11;;s12;s12s16;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68405"
                           xFract="0.1960443"
                           y3="2.57229"
                           yFract="0.29944645"
                           z3="3.21731"
                           zFract="0.37453478"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75551"
                           xFract="0.67001273"
                           y3="5.27382"
                           yFract="0.61393804"
                           z3="3.20605"
                           zFract="0.37322397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.28208"
                           xFract="0.8477244"
                           y3="5.50474"
                           yFract="0.64081999"
                           z3="0.96198"
                           zFract="0.1119864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.03857"
                           xFract="0.81937682"
                           y3="2.99703"
                           yFract="0.34889145"
                           z3="3.11805"
                           zFract="0.36297968"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31295"
                           xFract="0.73490565"
                           y3="3.35665"
                           yFract="0.39075568"
                           z3="0.56075"
                           zFract="0.06527825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.00382"
                           xFract="0.93174389"
                           y3="1.09981"
                           yFract="0.12803152"
                           z3="1.44539"
                           zFract="0.16826132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67647"
                           xFract="0.66081149"
                           y3="0.6243"
                           yFract="0.07267626"
                           z3="4.04003"
                           zFract="0.47030958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.55255"
                           xFract="0.64638567"
                           y3="8.30207"
                           yFract="0.96646388"
                           z3="1.20726"
                           zFract="0.14054003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.09381"
                           xFract="0.94221984"
                           y3="7.17596"
                           yFract="0.83537072"
                           z3="2.92807"
                           zFract="0.34086365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07134"
                           xFract="0.35754206"
                           y3="7.35659"
                           yFract="0.85639829"
                           z3="8.44608"
                           zFract="0.98322843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90099"
                           xFract="0.22129881"
                           y3="7.1798"
                           yFract="0.83581774"
                           z3="5.55056"
                           zFract="0.646154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.07824"
                           xFract="0.3583453"
                           y3="4.23069"
                           yFract="0.49250477"
                           z3="3.84712"
                           zFract="0.44785247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.47846"
                           xFract="0.05569868"
                           y3="5.34081"
                           yFract="0.6217365"
                           z3="7.3828"
                           zFract="0.85944946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.65421"
                           xFract="0.77463255"
                           y3="2.91365"
                           yFract="0.33918499"
                           z3="6.50098"
                           zFract="0.75679468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4090"
                           xFract="0.51326227"
                           y3="3.07713"
                           yFract="0.35821609"
                           z3="5.99209"
                           zFract="0.69755357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89717"
                           xFract="0.33726651"
                           y3="7.21834"
                           yFract="0.84030428"
                           z3="3.16622"
                           zFract="0.36858727"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.10846"
                           xFract="0.12903849"
                           y3="6.96163"
                           yFract="0.81042005"
                           z3="1.07411"
                           zFract="0.12503972"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44864"
                           xFract="0.40146446"
                           y3="3.93521"
                           yFract="0.45810724"
                           z3="1.56461"
                           zFract="0.18214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.95632"
                           xFract="0.11132751"
                           y3="5.39011"
                           yFract="0.62747564"
                           z3="3.25431"
                           zFract="0.37884203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.9952"
                           xFract="0.58150322"
                           y3="5.78612"
                           yFract="0.67357611"
                           z3="8.37146"
                           zFract="0.97454174"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.83481"
                           xFract="0.79565663"
                           y3="5.79885"
                           yFract="0.67505804"
                           z3="5.18788"
                           zFract="0.60393356"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73987"
                           xFract="0.31895484"
                           y3="4.32137"
                           yFract="0.50306105"
                           z3="7.4404"
                           zFract="0.86615481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.73896"
                           xFract="0.08602411"
                           y3="3.59557"
                           yFract="0.41856893"
                           z3="5.47934"
                           zFract="0.63786311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.31786"
                           xFract="0.38624004"
                           y3="0.9965"
                           yFract="0.11600496"
                           z3="5.70235"
                           zFract="0.66382424"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31364"
                           xFract="0.15292398"
                           y3="1.3088"
                           yFract="0.15236055"
                           z3="7.59378"
                           zFract="0.88401015"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.96721"
                           xFract="0.57824483"
                           y3="7.90239"
                           yFract="0.91993618"
                           z3="5.67485"
                           zFract="0.6606229"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5896"
                           xFract="0.88352354"
                           y3="7.46192"
                           yFract="0.86866001"
                           z3="7.80249"
                           zFract="0.90830658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62507"
                           xFract="0.53841549"
                           y3="2.56148"
                           yFract="0.29818803"
                           z3="3.44106"
                           zFract="0.40058205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.24422"
                           xFract="0.02843024"
                           y3="3.28414"
                           yFract="0.38231462"
                           z3="0.48072"
                           zFract="0.05596177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.49829"
                           xFract="0.40724433"
                           y3="1.48709"
                           yFract="0.17311571"
                           z3="1.5023"
                           zFract="0.17488635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83422"
                           xFract="0.56276315"
                           y3="1.34951"
                           yFract="0.1570997"
                           z3="7.51487"
                           zFract="0.87482404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.0883"
                           xFract="0.01027921"
                           y3="1.25511"
                           yFract="0.14611037"
                           z3="4.34797"
                           zFract="0.50615762"/>
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                           id="a33"
                           x3="6.35793"
                           xFract="0.74014188"
                           y3="6.67168"
                           yFract="0.77666627"
                           z3="2.08155"
                           zFract="0.24231823"/>
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                           id="a34"
                           x3="4.43562"
                           xFract="0.51636116"
                           y3="4.06142"
                           yFract="0.47279965"
                           z3="8.44762"
                           zFract="0.98340771"/>
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                           id="a35"
                           x3="3.70873"
                           xFract="0.43174216"
                           y3="8.51586"
                           yFract="0.99135169"
                           z3="4.16217"
                           zFract="0.48452819"/>
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                           id="a36"
                           x3="8.14068"
                           xFract="0.94767609"
                           y3="4.61921"
                           yFract="0.53773332"
                           z3="4.1842"
                           zFract="0.48709276"/>
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                           id="a37"
                           x3="3.96958"
                           xFract="0.46210833"
                           y3="0.11684"
                           yFract="0.01360162"
                           z3="0.26729"
                           zFract="0.03111587"/>
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                           xFract="0.73839453"
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                           yFract="0.20751558"
                           z3="1.81525"
                           zFract="0.21131761"/>
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                           x3="6.10042"
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                           z3="6.76072"
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                           x3="1.85061"
                           xFract="0.21543395"
                           y3="6.60217"
                           yFract="0.76857445"
                           z3="7.37769"
                           zFract="0.85885459"/>
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                           id="a41"
                           x3="7.59978"
                           xFract="0.88470862"
                           y3="4.1903"
                           yFract="0.48780288"
                           z3="7.70287"
                           zFract="0.89670958"/>
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                           id="a42"
                           x3="2.49429"
                           xFract="0.29036628"
                           y3="5.67537"
                           yFract="0.66068344"
                           z3="2.0636"
                           zFract="0.24022863"/>
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                           x3="0.61931"
                           xFract="0.07209536"
                           y3="8.08391"
                           yFract="0.94106736"
                           z3="4.12375"
                           zFract="0.48005563"/>
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                           id="a44"
                           x3="2.18657"
                           xFract="0.25454386"
                           y3="2.58101"
                           yFract="0.30046157"
                           z3="6.33814"
                           zFract="0.73783808"/>
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                           x3="0.3411"
                           xFract="0.03970827"
                           y3="8.47083"
                           yFract="0.98610964"
                           z3="0.06665"
                           zFract="0.00775889"/>
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                           x3="1.60362"
                           xFract="0.18668125"
                           y3="2.35467"
                           yFract="0.27411278"
                           z3="1.29138"
                           zFract="0.15033264"/>
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                           id="a47"
                           x3="6.88686"
                           xFract="0.80171589"
                           y3="1.63397"
                           yFract="0.19021437"
                           z3="5.18874"
                           zFract="0.60403367"/>
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                           id="a48"
                           x3="4.74224"
                           xFract="0.55205553"
                           y3="4.40592"
                           yFract="0.51290372"
                           z3="4.62198"
                           zFract="0.53805578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3s4;;;;;;;s1;;;s14;s11;;s12;s12s16;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68431"
                           xFract="0.19607457"
                           y3="2.57591"
                           yFract="0.29986786"
                           z3="3.21071"
                           zFract="0.37376645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75465"
                           xFract="0.66991261"
                           y3="5.27292"
                           yFract="0.61383327"
                           z3="3.20661"
                           zFract="0.37328916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.27919"
                           xFract="0.84738797"
                           y3="5.49895"
                           yFract="0.64014596"
                           z3="0.96394"
                           zFract="0.11221457"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.03408"
                           xFract="0.81885413"
                           y3="2.99308"
                           yFract="0.34843162"
                           z3="3.12036"
                           zFract="0.36324859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3135"
                           xFract="0.73496968"
                           y3="3.35753"
                           yFract="0.39085812"
                           z3="0.57082"
                           zFract="0.06645053"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="8.00013"
                           xFract="0.93131432"
                           y3="1.10545"
                           yFract="0.12868809"
                           z3="1.44051"
                           zFract="0.16769322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.67951"
                           xFract="0.66116538"
                           y3="0.6179"
                           yFract="0.07193122"
                           z3="4.04343"
                           zFract="0.47070539"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.55447"
                           xFract="0.64660918"
                           y3="8.30336"
                           yFract="0.96661406"
                           z3="1.21003"
                           zFract="0.1408625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.09824"
                           xFract="0.94273555"
                           y3="7.16209"
                           yFract="0.83375608"
                           z3="2.92517"
                           zFract="0.34052606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07007"
                           xFract="0.35739421"
                           y3="7.36658"
                           yFract="0.85756125"
                           z3="8.44675"
                           zFract="0.98330643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90577"
                           xFract="0.22185526"
                           y3="7.18663"
                           yFract="0.83661284"
                           z3="5.55224"
                           zFract="0.64634958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08218"
                           xFract="0.35880397"
                           y3="4.22667"
                           yFract="0.49203679"
                           z3="3.84269"
                           zFract="0.44733676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.47477"
                           xFract="0.05526911"
                           y3="5.34253"
                           yFract="0.62193673"
                           z3="7.38636"
                           zFract="0.85986389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.65991"
                           xFract="0.7752961"
                           y3="2.9035"
                           yFract="0.3380034"
                           z3="6.50246"
                           zFract="0.75696697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.40618"
                           xFract="0.51293398"
                           y3="3.07084"
                           yFract="0.35748385"
                           z3="5.99408"
                           zFract="0.69778523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89725"
                           xFract="0.33727582"
                           y3="7.21861"
                           yFract="0.84033571"
                           z3="3.16479"
                           zFract="0.3684208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.11395"
                           xFract="0.12967759"
                           y3="6.9596"
                           yFract="0.81018373"
                           z3="1.07932"
                           zFract="0.12564623"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44421"
                           xFract="0.40094875"
                           y3="3.93243"
                           yFract="0.45778361"
                           z3="1.56762"
                           zFract="0.1824904"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.96527"
                           xFract="0.1123694"
                           y3="5.39301"
                           yFract="0.62781323"
                           z3="3.25213"
                           zFract="0.37858825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99724"
                           xFract="0.5817407"
                           y3="5.7919"
                           yFract="0.67424897"
                           z3="8.36655"
                           zFract="0.97397016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.83203"
                           xFract="0.795333"
                           y3="5.7982"
                           yFract="0.67498237"
                           z3="5.1882"
                           zFract="0.60397081"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73777"
                           xFract="0.31871037"
                           y3="4.32713"
                           yFract="0.50373158"
                           z3="7.44708"
                           zFract="0.86693245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.72914"
                           xFract="0.08488094"
                           y3="3.60184"
                           yFract="0.41929883"
                           z3="5.4812"
                           zFract="0.63807964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.32162"
                           xFract="0.38667775"
                           y3="0.99066"
                           yFract="0.11532511"
                           z3="5.70177"
                           zFract="0.66375672"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.31239"
                           xFract="0.15277847"
                           y3="1.30772"
                           yFract="0.15223482"
                           z3="7.58613"
                           zFract="0.88311959"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95394"
                           xFract="0.57670004"
                           y3="7.89532"
                           yFract="0.91911314"
                           z3="5.66739"
                           zFract="0.65975447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58998"
                           xFract="0.88356778"
                           y3="7.46532"
                           yFract="0.86905581"
                           z3="7.80621"
                           zFract="0.90873963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62364"
                           xFract="0.53824902"
                           y3="2.57332"
                           yFract="0.29956635"
                           z3="3.43757"
                           zFract="0.40017577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.25041"
                           xFract="0.02915083"
                           y3="3.28606"
                           yFract="0.38253813"
                           z3="0.4783"
                           zFract="0.05568005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50149"
                           xFract="0.40761685"
                           y3="1.48663"
                           yFract="0.17306216"
                           z3="1.49953"
                           zFract="0.17456388"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83173"
                           xFract="0.56247328"
                           y3="1.35374"
                           yFract="0.15759212"
                           z3="7.50942"
                           zFract="0.8741896"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.09634"
                           xFract="0.01121517"
                           y3="1.24649"
                           yFract="0.14510689"
                           z3="4.34974"
                           zFract="0.50636367"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.34307"
                           xFract="0.738412"
                           y3="6.67238"
                           yFract="0.77674776"
                           z3="2.08087"
                           zFract="0.24223907"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43481"
                           xFract="0.51626687"
                           y3="4.05701"
                           yFract="0.47228627"
                           z3="8.43081"
                           zFract="0.98145082"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.7131"
                           xFract="0.43225088"
                           y3="8.52161"
                           yFract="0.99202106"
                           z3="4.16435"
                           zFract="0.48478197"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14266"
                           xFract="0.94790658"
                           y3="4.62475"
                           yFract="0.53837824"
                           z3="4.17458"
                           zFract="0.48597287"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.97679"
                           xFract="0.46294766"
                           y3="0.12682"
                           yFract="0.01476342"
                           z3="0.28112"
                           zFract="0.03272585"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.33843"
                           xFract="0.73787184"
                           y3="1.77258"
                           yFract="0.20635029"
                           z3="1.82546"
                           zFract="0.21250618"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.11211"
                           xFract="0.71152539"
                           y3="6.84548"
                           yFract="0.79689875"
                           z3="6.76998"
                           zFract="0.78810961"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85284"
                           xFract="0.21569355"
                           y3="6.6092"
                           yFract="0.76939283"
                           z3="7.38962"
                           zFract="0.86024339"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.59343"
                           xFract="0.8839694"
                           y3="4.18234"
                           yFract="0.48687623"
                           z3="7.70023"
                           zFract="0.89640225"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.50054"
                           xFract="0.29109386"
                           y3="5.6798"
                           yFract="0.66119914"
                           z3="2.07325"
                           zFract="0.24135201"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.60908"
                           xFract="0.07090446"
                           y3="8.08606"
                           yFract="0.94131764"
                           z3="4.13282"
                           zFract="0.48111149"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.17527"
                           xFract="0.2532284"
                           y3="2.59427"
                           yFract="0.30200519"
                           z3="6.33196"
                           zFract="0.73711865"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33954"
                           xFract="0.03952667"
                           y3="8.47984"
                           yFract="0.98715852"
                           z3="0.06642"
                           zFract="0.00773211"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.59833"
                           xFract="0.18606543"
                           y3="2.34335"
                           yFract="0.272795"
                           z3="1.29041"
                           zFract="0.15021972"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.87678"
                           xFract="0.80054246"
                           y3="1.63682"
                           yFract="0.19054614"
                           z3="5.18165"
                           zFract="0.60320831"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.75172"
                           xFract="0.55315912"
                           y3="4.40581"
                           yFract="0.51289091"
                           z3="4.61664"
                           zFract="0.53743414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO3/rB:;;s2;s3s4;;;;;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1s23;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68452"
                           xFract="0.19609901"
                           y3="2.57949"
                           yFract="0.30028462"
                           z3="3.20394"
                           zFract="0.37297834"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75361"
                           xFract="0.66979154"
                           y3="5.27199"
                           yFract="0.613725"
                           z3="3.20711"
                           zFract="0.37334737"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2764"
                           xFract="0.84706318"
                           y3="5.4931"
                           yFract="0.63946495"
                           z3="0.96582"
                           zFract="0.11243342"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.02973"
                           xFract="0.81834773"
                           y3="2.98922"
                           yFract="0.34798227"
                           z3="3.12278"
                           zFract="0.36353031"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31395"
                           xFract="0.73502207"
                           y3="3.35831"
                           yFract="0.39094892"
                           z3="0.5810"
                           zFract="0.0676356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.99654"
                           xFract="0.9308964"
                           y3="1.11098"
                           yFract="0.12933185"
                           z3="1.43546"
                           zFract="0.16710534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68264"
                           xFract="0.66152975"
                           y3="0.6115"
                           yFract="0.07118618"
                           z3="4.04677"
                           zFract="0.4710942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.55648"
                           xFract="0.64684317"
                           y3="8.30452"
                           yFract="0.9667491"
                           z3="1.21289"
                           zFract="0.14119543"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.10251"
                           xFract="0.94323263"
                           y3="7.14828"
                           yFract="0.83214842"
                           z3="2.92227"
                           zFract="0.34018846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06872"
                           xFract="0.35723706"
                           y3="7.37642"
                           yFract="0.85870675"
                           z3="8.44723"
                           zFract="0.98336231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91046"
                           xFract="0.22240123"
                           y3="7.19357"
                           yFract="0.83742074"
                           z3="5.5539"
                           zFract="0.64654282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.08603"
                           xFract="0.35925216"
                           y3="4.22287"
                           yFract="0.49159443"
                           z3="3.83838"
                           zFract="0.44683502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.47102"
                           xFract="0.05483257"
                           y3="5.34428"
                           yFract="0.62214046"
                           z3="7.38999"
                           zFract="0.86028646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.66583"
                           xFract="0.77598526"
                           y3="2.89325"
                           yFract="0.33681017"
                           z3="6.50401"
                           zFract="0.75714741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.4033"
                           xFract="0.51259872"
                           y3="3.0646"
                           yFract="0.35675744"
                           z3="5.99605"
                           zFract="0.69801456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89737"
                           xFract="0.33728979"
                           y3="7.2188"
                           yFract="0.84035783"
                           z3="3.1633"
                           zFract="0.36824734"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.11946"
                           xFract="0.13031902"
                           y3="6.95751"
                           yFract="0.80994043"
                           z3="1.0846"
                           zFract="0.12626089"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43977"
                           xFract="0.40043188"
                           y3="3.92964"
                           yFract="0.45745882"
                           z3="1.57054"
                           zFract="0.18283033"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.97443"
                           xFract="0.11343573"
                           y3="5.39575"
                           yFract="0.6281322"
                           z3="3.24985"
                           zFract="0.37832283"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="4.99943"
                           xFract="0.58199564"
                           y3="5.79788"
                           yFract="0.67494512"
                           z3="8.36143"
                           zFract="0.97337412"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82935"
                           xFract="0.79502102"
                           y3="5.79758"
                           yFract="0.6749102"
                           z3="5.18874"
                           zFract="0.60403367"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73561"
                           xFract="0.31845892"
                           y3="4.33293"
                           yFract="0.50440678"
                           z3="7.45381"
                           zFract="0.8677159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.71927"
                           xFract="0.08373195"
                           y3="3.60814"
                           yFract="0.42003223"
                           z3="5.48292"
                           zFract="0.63827987"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.32516"
                           xFract="0.38708985"
                           y3="0.98487"
                           yFract="0.11465108"
                           z3="5.70113"
                           zFract="0.66368222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3111"
                           xFract="0.1526283"
                           y3="1.30657"
                           yFract="0.15210095"
                           z3="7.57841"
                           zFract="0.88222089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94053"
                           xFract="0.57513895"
                           y3="7.88791"
                           yFract="0.91825053"
                           z3="5.66002"
                           zFract="0.65889651"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59028"
                           xFract="0.8836027"
                           y3="7.46883"
                           yFract="0.86946442"
                           z3="7.80989"
                           zFract="0.90916803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62218"
                           xFract="0.53807906"
                           y3="2.58532"
                           yFract="0.3009633"
                           z3="3.43397"
                           zFract="0.39975669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.25661"
                           xFract="0.02987259"
                           y3="3.28811"
                           yFract="0.38277677"
                           z3="0.47574"
                           zFract="0.05538203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50459"
                           xFract="0.40797773"
                           y3="1.48621"
                           yFract="0.17301327"
                           z3="1.49678"
                           zFract="0.17424375"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82928"
                           xFract="0.56218807"
                           y3="1.35792"
                           yFract="0.15807872"
                           z3="7.50402"
                           zFract="0.87356097"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.1043"
                           xFract="0.01214181"
                           y3="1.23779"
                           yFract="0.1440941"
                           z3="4.35163"
                           zFract="0.50658369"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.3284"
                           xFract="0.73670423"
                           y3="6.67347"
                           yFract="0.77687465"
                           z3="2.08049"
                           zFract="0.24219483"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43373"
                           xFract="0.51614115"
                           y3="4.05212"
                           yFract="0.47171701"
                           z3="8.41407"
                           zFract="0.97950207"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.71826"
                           xFract="0.43285157"
                           y3="8.52739"
                           yFract="0.99269393"
                           z3="4.16673"
                           zFract="0.48505903"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14419"
                           xFract="0.9480847"
                           y3="4.62995"
                           yFract="0.53898359"
                           z3="4.16543"
                           zFract="0.4849077"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.98545"
                           xFract="0.4639558"
                           y3="0.13872"
                           yFract="0.01614873"
                           z3="0.29545"
                           zFract="0.03439404"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.33333"
                           xFract="0.73727814"
                           y3="1.76266"
                           yFract="0.20519548"
                           z3="1.83584"
                           zFract="0.21371454"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.12385"
                           xFract="0.71289207"
                           y3="6.84844"
                           yFract="0.79724333"
                           z3="6.77923"
                           zFract="0.78918643"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85486"
                           xFract="0.2159287"
                           y3="6.61532"
                           yFract="0.77010527"
                           z3="7.40078"
                           zFract="0.86154255"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.58708"
                           xFract="0.88323018"
                           y3="4.17413"
                           yFract="0.48592049"
                           z3="7.69795"
                           zFract="0.89613683"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.50621"
                           xFract="0.29175392"
                           y3="5.68484"
                           yFract="0.66178586"
                           z3="2.08315"
                           zFract="0.24250449"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.59928"
                           xFract="0.06976362"
                           y3="8.0878"
                           yFract="0.9415202"
                           z3="4.14216"
                           zFract="0.48219878"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.16359"
                           xFract="0.2518687"
                           y3="2.6075"
                           yFract="0.30354533"
                           z3="6.32616"
                           zFract="0.73644346"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.3379"
                           xFract="0.03933575"
                           y3="8.48948"
                           yFract="0.98828073"
                           z3="0.06648"
                           zFract="0.0077391"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.59335"
                           xFract="0.1854857"
                           y3="2.33177"
                           yFract="0.27144694"
                           z3="1.28973"
                           zFract="0.15014056"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.86696"
                           xFract="0.79939929"
                           y3="1.63961"
                           yFract="0.19087093"
                           z3="5.17401"
                           zFract="0.60231892"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.76181"
                           xFract="0.55433373"
                           y3="4.40581"
                           yFract="0.51289091"
                           z3="4.6112"
                           zFract="0.53680085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO4/rB:;;s2;s3s4;;;;;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s1s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68466"
                           xFract="0.19611531"
                           y3="2.58302"
                           yFract="0.30069555"
                           z3="3.19702"
                           zFract="0.37217277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.7524"
                           xFract="0.66965068"
                           y3="5.27103"
                           yFract="0.61361325"
                           z3="3.20754"
                           zFract="0.37339743"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.27368"
                           xFract="0.84674654"
                           y3="5.48724"
                           yFract="0.63878277"
                           z3="0.96764"
                           zFract="0.11264529"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.02552"
                           xFract="0.81785764"
                           y3="2.98545"
                           yFract="0.3475434"
                           z3="3.12528"
                           zFract="0.36382134"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3143"
                           xFract="0.73506281"
                           y3="3.35896"
                           yFract="0.39102459"
                           z3="0.59127"
                           zFract="0.06883116"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.99308"
                           xFract="0.93049362"
                           y3="1.11639"
                           yFract="0.12996164"
                           z3="1.43026"
                           zFract="0.1665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68586"
                           xFract="0.6619046"
                           y3="0.60513"
                           yFract="0.07044463"
                           z3="4.05003"
                           zFract="0.47147371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.55859"
                           xFract="0.6470888"
                           y3="8.30556"
                           yFract="0.96687016"
                           z3="1.21585"
                           zFract="0.14154002"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.10661"
                           xFract="0.94370992"
                           y3="7.13456"
                           yFract="0.83055124"
                           z3="2.9194"
                           zFract="0.33985436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06732"
                           xFract="0.35707408"
                           y3="7.38613"
                           yFract="0.85983711"
                           z3="8.44754"
                           zFract="0.9833984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91504"
                           xFract="0.2229344"
                           y3="7.20062"
                           yFract="0.83824145"
                           z3="5.55556"
                           zFract="0.64673607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.0898"
                           xFract="0.35969103"
                           y3="4.2193"
                           yFract="0.49117883"
                           z3="3.83422"
                           zFract="0.44635075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.46722"
                           xFract="0.0543902"
                           y3="5.34607"
                           yFract="0.62234883"
                           z3="7.39369"
                           zFract="0.86071719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.67198"
                           xFract="0.7767012"
                           y3="2.8829"
                           yFract="0.3356053"
                           z3="6.50565"
                           zFract="0.75733832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.40035"
                           xFract="0.5122553"
                           y3="3.05844"
                           yFract="0.35604034"
                           z3="5.9980"
                           zFract="0.69824157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89754"
                           xFract="0.33730958"
                           y3="7.21891"
                           yFract="0.84037063"
                           z3="3.16176"
                           zFract="0.36806807"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.12496"
                           xFract="0.13095929"
                           y3="6.95538"
                           yFract="0.80969247"
                           z3="1.08994"
                           zFract="0.12688253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43532"
                           xFract="0.39991384"
                           y3="3.92684"
                           yFract="0.45713286"
                           z3="1.57336"
                           zFract="0.18315861"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.9838"
                           xFract="0.11452652"
                           y3="5.39833"
                           yFract="0.62843255"
                           z3="3.24749"
                           zFract="0.3780481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00176"
                           xFract="0.58226688"
                           y3="5.80403"
                           yFract="0.67566106"
                           z3="8.35611"
                           zFract="0.97275481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82676"
                           xFract="0.79471951"
                           y3="5.79699"
                           yFract="0.67484151"
                           z3="5.1895"
                           zFract="0.60412214"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73339"
                           xFract="0.31820049"
                           y3="4.33876"
                           yFract="0.50508546"
                           z3="7.46058"
                           zFract="0.86850402"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.70939"
                           xFract="0.08258179"
                           y3="3.61448"
                           yFract="0.42077029"
                           z3="5.48448"
                           zFract="0.63846147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.32844"
                           xFract="0.38747169"
                           y3="0.97915"
                           yFract="0.1139852"
                           z3="5.70044"
                           zFract="0.6636019"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.3098"
                           xFract="0.15247696"
                           y3="1.30538"
                           yFract="0.15196242"
                           z3="7.57063"
                           zFract="0.8813152"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92702"
                           xFract="0.57356622"
                           y3="7.88014"
                           yFract="0.917346"
                           z3="5.65278"
                           zFract="0.65805368"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59052"
                           xFract="0.88363064"
                           y3="7.47245"
                           yFract="0.86988583"
                           z3="7.81354"
                           zFract="0.90959294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6207"
                           xFract="0.53790677"
                           y3="2.59743"
                           yFract="0.30237306"
                           z3="3.43027"
                           zFract="0.39932596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.26282"
                           xFract="0.03059551"
                           y3="3.29027"
                           yFract="0.38302822"
                           z3="0.47305"
                           zFract="0.05506889"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50759"
                           xFract="0.40832697"
                           y3="1.48587"
                           yFract="0.17297369"
                           z3="1.49405"
                           zFract="0.17392594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82686"
                           xFract="0.56190635"
                           y3="1.36205"
                           yFract="0.15855951"
                           z3="7.4987"
                           zFract="0.87294166"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.11215"
                           xFract="0.01305565"
                           y3="1.22902"
                           yFract="0.14307317"
                           z3="4.35365"
                           zFract="0.50681884"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.3140"
                           xFract="0.73502789"
                           y3="6.67489"
                           yFract="0.77703996"
                           z3="2.0804"
                           zFract="0.24218435"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.43242"
                           xFract="0.51598865"
                           y3="4.04682"
                           yFract="0.47110002"
                           z3="8.39748"
                           zFract="0.97757079"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.72414"
                           xFract="0.43353607"
                           y3="8.53311"
                           yFract="0.99335981"
                           z3="4.16921"
                           zFract="0.48534774"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14527"
                           xFract="0.94821042"
                           y3="4.6348"
                           yFract="0.53954819"
                           z3="4.15678"
                           zFract="0.48390073"/>
                     <atom elementType="O"
                           id="a37"
                           x3="3.99546"
                           xFract="0.46512108"
                           y3="0.1523"
                           yFract="0.01772961"
                           z3="0.31011"
                           zFract="0.03610065"/>
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                           xFract="0.73661342"
                           y3="1.75284"
                           yFract="0.20405231"
                           z3="1.84636"
                           zFract="0.2149392"/>
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                           x3="6.13551"
                           xFract="0.71424944"
                           y3="6.85128"
                           yFract="0.79757394"
                           z3="6.78837"
                           zFract="0.79025044"/>
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                           x3="1.8566"
                           xFract="0.21613126"
                           y3="6.62049"
                           yFract="0.77070712"
                           z3="7.41108"
                           zFract="0.8627416"/>
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                           x3="7.58075"
                           xFract="0.88249329"
                           y3="4.16568"
                           yFract="0.4849368"
                           z3="7.69605"
                           zFract="0.89591564"/>
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                           x3="2.51131"
                           xFract="0.29234762"
                           y3="5.69043"
                           yFract="0.66243661"
                           z3="2.09321"
                           zFract="0.2436756"/>
                     <atom elementType="O"
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                           x3="0.58995"
                           xFract="0.06867749"
                           y3="8.08901"
                           yFract="0.94166106"
                           z3="4.15173"
                           zFract="0.48331285"/>
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                           id="a44"
                           x3="2.1516"
                           xFract="0.25047292"
                           y3="2.62065"
                           yFract="0.30507615"
                           z3="6.32076"
                           zFract="0.73581483"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.3362"
                           xFract="0.03913785"
                           y3="8.49968"
                           yFract="0.98946814"
                           z3="0.06685"
                           zFract="0.00778217"/>
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                           id="a46"
                           x3="1.58868"
                           xFract="0.18494205"
                           y3="2.31995"
                           yFract="0.27007094"
                           z3="1.28932"
                           zFract="0.15009283"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.85745"
                           xFract="0.7982922"
                           y3="1.64235"
                           yFract="0.1911899"
                           z3="5.16582"
                           zFract="0.6013655"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.77245"
                           xFract="0.55557235"
                           y3="4.40587"
                           yFract="0.5128979"
                           z3="4.60572"
                           zFract="0.53616291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68473"
                           xFract="0.19612346"
                           y3="2.5865"
                           yFract="0.30110067"
                           z3="3.18995"
                           zFract="0.37134973"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.75101"
                           xFract="0.66948887"
                           y3="5.27006"
                           yFract="0.61350033"
                           z3="3.2079"
                           zFract="0.37343933"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.27105"
                           xFract="0.84644037"
                           y3="5.48137"
                           yFract="0.63809943"
                           z3="0.96939"
                           zFract="0.11284902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.02147"
                           xFract="0.81738617"
                           y3="2.98179"
                           yFract="0.34711733"
                           z3="3.12788"
                           zFract="0.36412401"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31455"
                           xFract="0.73509191"
                           y3="3.3595"
                           yFract="0.39108745"
                           z3="0.6016"
                           zFract="0.0700337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.98975"
                           xFract="0.93010596"
                           y3="1.12167"
                           yFract="0.1305763"
                           z3="1.42489"
                           zFract="0.16587486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.68915"
                           xFract="0.6622876"
                           y3="0.5988"
                           yFract="0.06970774"
                           z3="4.05321"
                           zFract="0.4718439"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.56081"
                           xFract="0.64734723"
                           y3="8.30647"
                           yFract="0.9669761"
                           z3="1.2189"
                           zFract="0.14189507"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.11052"
                           xFract="0.94416509"
                           y3="7.12095"
                           yFract="0.82896687"
                           z3="2.91654"
                           zFract="0.33952142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06591"
                           xFract="0.35690994"
                           y3="7.39575"
                           yFract="0.860957"
                           z3="8.44769"
                           zFract="0.98341586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91951"
                           xFract="0.22345476"
                           y3="7.20776"
                           yFract="0.83907263"
                           z3="5.55722"
                           zFract="0.64692931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.09346"
                           xFract="0.3601171"
                           y3="4.21599"
                           yFract="0.49079351"
                           z3="3.83023"
                           zFract="0.44588626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.46336"
                           xFract="0.05394085"
                           y3="5.34789"
                           yFract="0.6225607"
                           z3="7.39745"
                           zFract="0.8611549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.67832"
                           xFract="0.77743925"
                           y3="2.87247"
                           yFract="0.33439112"
                           z3="6.50736"
                           zFract="0.75753739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.39735"
                           xFract="0.51190606"
                           y3="3.05238"
                           yFract="0.35533488"
                           z3="5.9999"
                           zFract="0.69846275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89776"
                           xFract="0.33733519"
                           y3="7.21897"
                           yFract="0.84037762"
                           z3="3.16019"
                           zFract="0.3678853"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.13044"
                           xFract="0.13159723"
                           y3="6.95323"
                           yFract="0.80944218"
                           z3="1.09533"
                           zFract="0.12750999"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.43089"
                           xFract="0.39939814"
                           y3="3.92404"
                           yFract="0.45680691"
                           z3="1.57604"
                           zFract="0.1834706"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.99335"
                           xFract="0.11563826"
                           y3="5.40073"
                           yFract="0.62871194"
                           z3="3.24505"
                           zFract="0.37776406"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00424"
                           xFract="0.58255558"
                           y3="5.81032"
                           yFract="0.67639329"
                           z3="8.35061"
                           zFract="0.97211454"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82426"
                           xFract="0.79442848"
                           y3="5.79644"
                           yFract="0.67477749"
                           z3="5.19048"
                           zFract="0.60423623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.73111"
                           xFract="0.31793507"
                           y3="4.3446"
                           yFract="0.50576531"
                           z3="7.46737"
                           zFract="0.86929446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.69949"
                           xFract="0.08142931"
                           y3="3.62084"
                           yFract="0.42151067"
                           z3="5.48588"
                           zFract="0.63862445"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33147"
                           xFract="0.38782441"
                           y3="0.97352"
                           yFract="0.1133298"
                           z3="5.69972"
                           zFract="0.66351808"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30846"
                           xFract="0.15232097"
                           y3="1.30414"
                           yFract="0.15181807"
                           z3="7.5628"
                           zFract="0.88040369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91345"
                           xFract="0.5719865"
                           y3="7.87201"
                           yFract="0.91639957"
                           z3="5.6457"
                           zFract="0.65722948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59071"
                           xFract="0.88365276"
                           y3="7.47619"
                           yFract="0.87032121"
                           z3="7.81716"
                           zFract="0.91001435"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61921"
                           xFract="0.53773332"
                           y3="2.60961"
                           yFract="0.30379096"
                           z3="3.42648"
                           zFract="0.39888476"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.26902"
                           xFract="0.03131726"
                           y3="3.29254"
                           yFract="0.38329248"
                           z3="0.47022"
                           zFract="0.05473944"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51047"
                           xFract="0.40866223"
                           y3="1.48562"
                           yFract="0.17294459"
                           z3="1.49139"
                           zFract="0.17361629"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82447"
                           xFract="0.56162813"
                           y3="1.36611"
                           yFract="0.15903214"
                           z3="7.49348"
                           zFract="0.87233398"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.11988"
                           xFract="0.01395552"
                           y3="1.22025"
                           yFract="0.14205223"
                           z3="4.35579"
                           zFract="0.50706796"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.29994"
                           xFract="0.73339113"
                           y3="6.67662"
                           yFract="0.77724135"
                           z3="2.08056"
                           zFract="0.24220298"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4309"
                           xFract="0.5158117"
                           y3="4.04118"
                           yFract="0.47044346"
                           z3="8.38111"
                           zFract="0.97566512"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.7307"
                           xFract="0.43429974"
                           y3="8.53868"
                           yFract="0.99400822"
                           z3="4.17168"
                           zFract="0.48563528"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.1459"
                           xFract="0.94828376"
                           y3="4.63928"
                           yFract="0.54006971"
                           z3="4.14865"
                           zFract="0.4829543"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.00667"
                           xFract="0.46642607"
                           y3="0.16732"
                           yFract="0.01947812"
                           z3="0.32491"
                           zFract="0.03782355"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.3213"
                           xFract="0.7358777"
                           y3="1.74315"
                           yFract="0.20292427"
                           z3="1.85699"
                           zFract="0.21617666"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14695"
                           xFract="0.7155812"
                           y3="6.85401"
                           yFract="0.79789175"
                           z3="6.79731"
                           zFract="0.79129116"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8580"
                           xFract="0.21629424"
                           y3="6.62465"
                           yFract="0.7711914"
                           z3="7.42046"
                           zFract="0.86383355"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5745"
                           xFract="0.88176572"
                           y3="4.15705"
                           yFract="0.48393216"
                           z3="7.69455"
                           zFract="0.89574102"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.51585"
                           xFract="0.29287613"
                           y3="5.69653"
                           yFract="0.66314672"
                           z3="2.10337"
                           zFract="0.24485835"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.58113"
                           xFract="0.06765074"
                           y3="8.08956"
                           yFract="0.94172509"
                           z3="4.1615"
                           zFract="0.4844502"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.13934"
                           xFract="0.2490457"
                           y3="2.63366"
                           yFract="0.30659068"
                           z3="6.3158"
                           zFract="0.73523743"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33445"
                           xFract="0.03893413"
                           y3="8.51038"
                           yFract="0.99071375"
                           z3="0.06753"
                           zFract="0.00786133"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.58433"
                           xFract="0.18443566"
                           y3="2.30791"
                           yFract="0.26866934"
                           z3="1.28918"
                           zFract="0.15007654"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.84832"
                           xFract="0.79722936"
                           y3="1.64504"
                           yFract="0.19150305"
                           z3="5.15711"
                           zFract="0.60035155"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.78356"
                           xFract="0.55686569"
                           y3="4.40596"
                           yFract="0.51290837"
                           z3="4.60027"
                           zFract="0.53552847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68474"
                           xFract="0.19612462"
                           y3="2.58992"
                           yFract="0.3014988"
                           z3="3.18276"
                           zFract="0.37051273"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74945"
                           xFract="0.66930727"
                           y3="5.26908"
                           yFract="0.61338624"
                           z3="3.20817"
                           zFract="0.37347077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26851"
                           xFract="0.84614469"
                           y3="5.47551"
                           yFract="0.63741725"
                           z3="0.97108"
                           zFract="0.11304575"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.01758"
                           xFract="0.81693332"
                           y3="2.97824"
                           yFract="0.34670406"
                           z3="3.13057"
                           zFract="0.36443716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3147"
                           xFract="0.73510938"
                           y3="3.3599"
                           yFract="0.39113402"
                           z3="0.61198"
                           zFract="0.07124206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.98654"
                           xFract="0.92973228"
                           y3="1.12681"
                           yFract="0.13117466"
                           z3="1.41939"
                           zFract="0.16523459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69249"
                           xFract="0.66267642"
                           y3="0.59254"
                           yFract="0.068979"
                           z3="4.05628"
                           zFract="0.47220129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.56315"
                           xFract="0.64761964"
                           y3="8.30724"
                           yFract="0.96706574"
                           z3="1.22206"
                           zFract="0.14226294"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.11423"
                           xFract="0.94459698"
                           y3="7.10748"
                           yFract="0.8273988"
                           z3="2.91371"
                           zFract="0.33919197"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06453"
                           xFract="0.35674929"
                           y3="7.40533"
                           yFract="0.86207223"
                           z3="8.4477"
                           zFract="0.98341702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92385"
                           xFract="0.22395999"
                           y3="7.21497"
                           yFract="0.83991197"
                           z3="5.55888"
                           zFract="0.64712256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.09702"
                           xFract="0.36053153"
                           y3="4.21295"
                           yFract="0.49043962"
                           z3="3.82642"
                           zFract="0.44544273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.45946"
                           xFract="0.05348684"
                           y3="5.34974"
                           yFract="0.62277607"
                           z3="7.40128"
                           zFract="0.86160076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.68485"
                           xFract="0.77819942"
                           y3="2.8620"
                           yFract="0.33317229"
                           z3="6.50915"
                           zFract="0.75774577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.3943"
                           xFract="0.511551"
                           y3="3.04646"
                           yFract="0.35464572"
                           z3="6.00174"
                           zFract="0.69867695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89806"
                           xFract="0.33737012"
                           y3="7.21901"
                           yFract="0.84038227"
                           z3="3.15861"
                           zFract="0.36770137"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.13589"
                           xFract="0.13223168"
                           y3="6.95105"
                           yFract="0.80918841"
                           z3="1.10074"
                           zFract="0.12813978"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42647"
                           xFract="0.39888359"
                           y3="3.92125"
                           yFract="0.45648212"
                           z3="1.57857"
                           zFract="0.18376512"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.00306"
                           xFract="0.11676862"
                           y3="5.40293"
                           yFract="0.62896804"
                           z3="3.24255"
                           zFract="0.37747302"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00683"
                           xFract="0.58285709"
                           y3="5.81672"
                           yFract="0.67713833"
                           z3="8.34492"
                           zFract="0.97145216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82187"
                           xFract="0.79415025"
                           y3="5.79593"
                           yFract="0.67471812"
                           z3="5.19169"
                           zFract="0.60437709"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.72877"
                           xFract="0.31766266"
                           y3="4.35046"
                           yFract="0.50644748"
                           z3="7.47417"
                           zFract="0.87008606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.6896"
                           xFract="0.08027799"
                           y3="3.62721"
                           yFract="0.42225222"
                           z3="5.4871"
                           zFract="0.63876647"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.3342"
                           xFract="0.38814222"
                           y3="0.96801"
                           yFract="0.11268837"
                           z3="5.69897"
                           zFract="0.66343077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30711"
                           xFract="0.15216381"
                           y3="1.30287"
                           yFract="0.15167022"
                           z3="7.55493"
                           zFract="0.87948752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89988"
                           xFract="0.57040679"
                           y3="7.86352"
                           yFract="0.91541123"
                           z3="5.63879"
                           zFract="0.65642507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59086"
                           xFract="0.88367022"
                           y3="7.48004"
                           yFract="0.8707694"
                           z3="7.82075"
                           zFract="0.91043227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61774"
                           xFract="0.53756219"
                           y3="2.62181"
                           yFract="0.30521119"
                           z3="3.4226"
                           zFract="0.39843308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.2752"
                           xFract="0.03203669"
                           y3="3.29493"
                           yFract="0.38357071"
                           z3="0.46727"
                           zFract="0.05439602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5132"
                           xFract="0.40898004"
                           y3="1.48551"
                           yFract="0.17293178"
                           z3="1.48881"
                           zFract="0.17331594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82213"
                           xFract="0.56135572"
                           y3="1.37009"
                           yFract="0.15949546"
                           z3="7.48838"
                           zFract="0.87174028"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.12746"
                           xFract="0.01483792"
                           y3="1.21153"
                           yFract="0.14103711"
                           z3="4.35807"
                           zFract="0.50733338"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.2863"
                           xFract="0.73180326"
                           y3="6.6786"
                           yFract="0.77747185"
                           z3="2.08097"
                           zFract="0.24225071"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42919"
                           xFract="0.51561263"
                           y3="4.03528"
                           yFract="0.46975663"
                           z3="8.36503"
                           zFract="0.97379321"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.73788"
                           xFract="0.43513558"
                           y3="8.54401"
                           yFract="0.9946287"
                           z3="4.17404"
                           zFract="0.48591001"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14611"
                           xFract="0.94830821"
                           y3="4.64339"
                           yFract="0.54054817"
                           z3="4.14105"
                           zFract="0.48206956"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.01895"
                           xFract="0.46785561"
                           y3="0.18348"
                           yFract="0.02135935"
                           z3="0.33963"
                           zFract="0.03953714"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.31439"
                           xFract="0.73507329"
                           y3="1.73359"
                           yFract="0.20181137"
                           z3="1.86771"
                           zFract="0.2174246"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15805"
                           xFract="0.71687337"
                           y3="6.8566"
                           yFract="0.79819325"
                           z3="6.80595"
                           zFract="0.79229697"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8590"
                           xFract="0.21641065"
                           y3="6.62775"
                           yFract="0.77155228"
                           z3="7.42886"
                           zFract="0.86481141"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.56835"
                           xFract="0.88104978"
                           y3="4.14825"
                           yFract="0.48290773"
                           z3="7.69346"
                           zFract="0.89561413"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.51985"
                           xFract="0.29334178"
                           y3="5.70307"
                           yFract="0.66390806"
                           z3="2.11354"
                           zFract="0.24604226"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.57284"
                           xFract="0.06668568"
                           y3="8.08931"
                           yFract="0.94169598"
                           z3="4.17141"
                           zFract="0.48560384"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12688"
                           xFract="0.2475952"
                           y3="2.64648"
                           yFract="0.30808309"
                           z3="6.3113"
                           zFract="0.73471357"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33267"
                           xFract="0.03872691"
                           y3="8.52152"
                           yFract="0.99201059"
                           z3="0.06854"
                           zFract="0.00797891"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5803"
                           xFract="0.18396651"
                           y3="2.2957"
                           yFract="0.26724794"
                           z3="1.2893"
                           zFract="0.15009051"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.83964"
                           xFract="0.7962189"
                           y3="1.64768"
                           yFract="0.19181038"
                           z3="5.14789"
                           zFract="0.59927822"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.79508"
                           xFract="0.55820677"
                           y3="4.40604"
                           yFract="0.51291769"
                           z3="4.59489"
                           zFract="0.53490217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O3O3O1O4O1O4O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68467"
                           xFract="0.19611648"
                           y3="2.59326"
                           yFract="0.30188762"
                           z3="3.17547"
                           zFract="0.36966408"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74774"
                           xFract="0.6691082"
                           y3="5.26811"
                           yFract="0.61327332"
                           z3="3.20835"
                           zFract="0.37349172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26605"
                           xFract="0.84585831"
                           y3="5.4697"
                           yFract="0.6367409"
                           z3="0.97272"
                           zFract="0.11323667"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.01388"
                           xFract="0.8165026"
                           y3="2.9748"
                           yFract="0.3463036"
                           z3="3.13335"
                           zFract="0.36476079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31473"
                           xFract="0.73511287"
                           y3="3.36017"
                           yFract="0.39116545"
                           z3="0.6224"
                           zFract="0.07245508"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.98347"
                           xFract="0.92937489"
                           y3="1.13182"
                           yFract="0.13175788"
                           z3="1.41375"
                           zFract="0.16457803"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69589"
                           xFract="0.66307222"
                           y3="0.58635"
                           yFract="0.06825841"
                           z3="4.05924"
                           zFract="0.47254587"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.56562"
                           xFract="0.64790718"
                           y3="8.30785"
                           yFract="0.96713675"
                           z3="1.22533"
                           zFract="0.1426436"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.11772"
                           xFract="0.94500326"
                           y3="7.0942"
                           yFract="0.82585284"
                           z3="2.91091"
                           zFract="0.33886602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06323"
                           xFract="0.35659795"
                           y3="7.41489"
                           yFract="0.86318513"
                           z3="8.4476"
                           zFract="0.98340538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92807"
                           xFract="0.22445125"
                           y3="7.22225"
                           yFract="0.84075945"
                           z3="5.56055"
                           zFract="0.64731696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10047"
                           xFract="0.36093315"
                           y3="4.21019"
                           yFract="0.49011832"
                           z3="3.82283"
                           zFract="0.44502481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.45553"
                           xFract="0.05302934"
                           y3="5.35162"
                           yFract="0.62299492"
                           z3="7.40516"
                           zFract="0.86205244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.69154"
                           xFract="0.77897822"
                           y3="2.85148"
                           yFract="0.33194763"
                           z3="6.5110"
                           zFract="0.75796113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.39121"
                           xFract="0.51119129"
                           y3="3.04069"
                           yFract="0.35397402"
                           z3="6.00353"
                           zFract="0.69888533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89844"
                           xFract="0.33741435"
                           y3="7.21905"
                           yFract="0.84038693"
                           z3="3.15704"
                           zFract="0.3675186"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.14129"
                           xFract="0.13286031"
                           y3="6.94886"
                           yFract="0.80893346"
                           z3="1.10615"
                           zFract="0.12876958"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.42209"
                           xFract="0.39837371"
                           y3="3.91847"
                           yFract="0.45615849"
                           z3="1.58092"
                           zFract="0.18403869"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0129"
                           xFract="0.11791412"
                           y3="5.40491"
                           yFract="0.62919854"
                           z3="3.24002"
                           zFract="0.3771785"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.00955"
                           xFract="0.58317373"
                           y3="5.82321"
                           yFract="0.67789385"
                           z3="8.33907"
                           zFract="0.97077114"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81958"
                           xFract="0.79388367"
                           y3="5.79546"
                           yFract="0.6746634"
                           z3="5.19312"
                           zFract="0.60454356"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.72636"
                           xFract="0.31738211"
                           y3="4.35632"
                           yFract="0.50712966"
                           z3="7.48097"
                           zFract="0.87087766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.67972"
                           xFract="0.07912784"
                           y3="3.63359"
                           yFract="0.42299493"
                           z3="5.48814"
                           zFract="0.63888754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33664"
                           xFract="0.38842627"
                           y3="0.96263"
                           yFract="0.11206207"
                           z3="5.69821"
                           zFract="0.6633423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30574"
                           xFract="0.15200433"
                           y3="1.30156"
                           yFract="0.15151772"
                           z3="7.54703"
                           zFract="0.87856787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.88633"
                           xFract="0.5688294"
                           y3="7.85466"
                           yFract="0.91437981"
                           z3="5.63211"
                           zFract="0.65564744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5910"
                           xFract="0.88368652"
                           y3="7.48402"
                           yFract="0.87123272"
                           z3="7.82432"
                           zFract="0.91084786"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61631"
                           xFract="0.53739572"
                           y3="2.63399"
                           yFract="0.30662909"
                           z3="3.41864"
                           zFract="0.39797208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.28135"
                           xFract="0.03275263"
                           y3="3.29743"
                           yFract="0.38386174"
                           z3="0.46419"
                           zFract="0.05403747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51577"
                           xFract="0.40927922"
                           y3="1.48555"
                           yFract="0.17293644"
                           z3="1.48634"
                           zFract="0.17302841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81984"
                           xFract="0.56108914"
                           y3="1.37397"
                           yFract="0.15994714"
                           z3="7.48342"
                           zFract="0.87116287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.13488"
                           xFract="0.0157017"
                           y3="1.20289"
                           yFract="0.14003131"
                           z3="4.36047"
                           zFract="0.50761277"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.27315"
                           xFract="0.73027244"
                           y3="6.68079"
                           yFract="0.77772679"
                           z3="2.08159"
                           zFract="0.24232289"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42736"
                           xFract="0.5153996"
                           y3="4.02919"
                           yFract="0.46904767"
                           z3="8.34928"
                           zFract="0.97195971"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.74559"
                           xFract="0.43603312"
                           y3="8.54902"
                           yFract="0.99521193"
                           z3="4.17618"
                           zFract="0.48615913"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.1459"
                           xFract="0.94828376"
                           y3="4.64714"
                           yFract="0.54098472"
                           z3="4.13402"
                           zFract="0.48125119"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.03213"
                           xFract="0.46938993"
                           y3="0.20049"
                           yFract="0.02333952"
                           z3="0.35402"
                           zFract="0.04121232"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.30691"
                           xFract="0.73420252"
                           y3="1.72419"
                           yFract="0.20071709"
                           z3="1.87849"
                           zFract="0.21867953"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16869"
                           xFract="0.718112"
                           y3="6.85906"
                           yFract="0.79847963"
                           z3="6.8142"
                           zFract="0.79325737"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85955"
                           xFract="0.21647468"
                           y3="6.62979"
                           yFract="0.77178976"
                           z3="7.43623"
                           zFract="0.86566937"/>
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                           id="a41"
                           x3="7.56237"
                           xFract="0.88035363"
                           y3="4.13932"
                           yFract="0.48186817"
                           z3="7.69279"
                           zFract="0.89553614"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.52336"
                           xFract="0.29375039"
                           y3="5.70999"
                           yFract="0.66471363"
                           z3="2.12363"
                           zFract="0.24721686"/>
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                           id="a43"
                           x3="0.56513"
                           xFract="0.06578814"
                           y3="8.08815"
                           yFract="0.94156094"
                           z3="4.18143"
                           zFract="0.4867703"/>
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                           id="a44"
                           x3="2.11426"
                           xFract="0.24612608"
                           y3="2.65907"
                           yFract="0.30954872"
                           z3="6.30727"
                           zFract="0.73424443"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33086"
                           xFract="0.03851621"
                           y3="8.53302"
                           yFract="0.99334933"
                           z3="0.06985"
                           zFract="0.00813141"/>
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                           id="a46"
                           x3="1.57658"
                           xFract="0.18353346"
                           y3="2.28336"
                           yFract="0.26581142"
                           z3="1.28965"
                           zFract="0.15013125"/>
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                           id="a47"
                           x3="6.83148"
                           xFract="0.79526897"
                           y3="1.65028"
                           yFract="0.19211305"
                           z3="5.1382"
                           zFract="0.59815019"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.80692"
                           xFract="0.55958509"
                           y3="4.40606"
                           yFract="0.51292001"
                           z3="4.58967"
                           zFract="0.53429449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O4O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s24s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68452"
                           xFract="0.19609901"
                           y3="2.59652"
                           yFract="0.30226712"
                           z3="3.16808"
                           zFract="0.36880379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74588"
                           xFract="0.66889167"
                           y3="5.26714"
                           yFract="0.6131604"
                           z3="3.20843"
                           zFract="0.37350103"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26369"
                           xFract="0.84558358"
                           y3="5.46396"
                           yFract="0.63607269"
                           z3="0.97431"
                           zFract="0.11342176"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.01036"
                           xFract="0.81609282"
                           y3="2.97149"
                           yFract="0.34591828"
                           z3="3.13622"
                           zFract="0.36509489"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31466"
                           xFract="0.73510472"
                           y3="3.3603"
                           yFract="0.39118058"
                           z3="0.63283"
                           zFract="0.07366926"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.98053"
                           xFract="0.92903264"
                           y3="1.13668"
                           yFract="0.13232365"
                           z3="1.40799"
                           zFract="0.16390749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.69931"
                           xFract="0.66347035"
                           y3="0.58025"
                           yFract="0.06754829"
                           z3="4.06206"
                           zFract="0.47287415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.56822"
                           xFract="0.64820985"
                           y3="8.30831"
                           yFract="0.9671903"
                           z3="1.2287"
                           zFract="0.14303591"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.1210"
                           xFract="0.94538509"
                           y3="7.08111"
                           yFract="0.824329"
                           z3="2.90816"
                           zFract="0.33854588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06204"
                           xFract="0.35645942"
                           y3="7.42446"
                           yFract="0.8642992"
                           z3="8.44739"
                           zFract="0.98338093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93215"
                           xFract="0.22492622"
                           y3="7.22959"
                           yFract="0.84161392"
                           z3="5.56223"
                           zFract="0.64751254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10379"
                           xFract="0.36131964"
                           y3="4.20773"
                           yFract="0.48983194"
                           z3="3.81947"
                           zFract="0.44463367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.45155"
                           xFract="0.05256602"
                           y3="5.35353"
                           yFract="0.62321727"
                           z3="7.40909"
                           zFract="0.86250994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.69837"
                           xFract="0.77977332"
                           y3="2.84095"
                           yFract="0.3307218"
                           z3="6.51291"
                           zFract="0.75818348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.38809"
                           xFract="0.51082808"
                           y3="3.03511"
                           yFract="0.35332444"
                           z3="6.00524"
                           zFract="0.69908439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.89892"
                           xFract="0.33747023"
                           y3="7.21912"
                           yFract="0.84039508"
                           z3="3.1555"
                           zFract="0.36733932"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.14663"
                           xFract="0.13348195"
                           y3="6.94667"
                           yFract="0.80867852"
                           z3="1.11156"
                           zFract="0.12939937"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41775"
                           xFract="0.39786848"
                           y3="3.91572"
                           yFract="0.45583836"
                           z3="1.58308"
                           zFract="0.18429014"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.02283"
                           xFract="0.11907009"
                           y3="5.40667"
                           yFract="0.62940342"
                           z3="3.23746"
                           zFract="0.37688049"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.01236"
                           xFract="0.58350085"
                           y3="5.82974"
                           yFract="0.67865402"
                           z3="8.33306"
                           zFract="0.9700715"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81741"
                           xFract="0.79363105"
                           y3="5.79503"
                           yFract="0.67461334"
                           z3="5.19477"
                           zFract="0.60473564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7239"
                           xFract="0.31709573"
                           y3="4.36218"
                           yFract="0.50781184"
                           z3="7.48775"
                           zFract="0.87166694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.66987"
                           xFract="0.07798117"
                           y3="3.63997"
                           yFract="0.42373764"
                           z3="5.48899"
                           zFract="0.63898649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33875"
                           xFract="0.3886719"
                           y3="0.95741"
                           yFract="0.11145439"
                           z3="5.69745"
                           zFract="0.66325382"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30435"
                           xFract="0.15184251"
                           y3="1.30023"
                           yFract="0.15136289"
                           z3="7.5391"
                           zFract="0.87764472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.87285"
                           xFract="0.56726016"
                           y3="7.84544"
                           yFract="0.91330649"
                           z3="5.62565"
                           zFract="0.65489541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59113"
                           xFract="0.88370165"
                           y3="7.4881"
                           yFract="0.87170768"
                           z3="7.82786"
                           zFract="0.91125996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61493"
                           xFract="0.53723507"
                           y3="2.64611"
                           yFract="0.30804001"
                           z3="3.4146"
                           zFract="0.39750178"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.28745"
                           xFract="0.03346274"
                           y3="3.30002"
                           yFract="0.38416324"
                           z3="0.4610"
                           zFract="0.05366612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51814"
                           xFract="0.40955512"
                           y3="1.48578"
                           yFract="0.17296321"
                           z3="1.48402"
                           zFract="0.17275833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8176"
                           xFract="0.56082837"
                           y3="1.37774"
                           yFract="0.16038602"
                           z3="7.47862"
                           zFract="0.87060409"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.14212"
                           xFract="0.01654453"
                           y3="1.19438"
                           yFract="0.13904064"
                           z3="4.3630"
                           zFract="0.5079073"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.26056"
                           xFract="0.72880681"
                           y3="6.68314"
                           yFract="0.77800036"
                           z3="2.08241"
                           zFract="0.24241834"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42541"
                           xFract="0.51517259"
                           y3="4.02296"
                           yFract="0.46832242"
                           z3="8.33394"
                           zFract="0.97017395"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.75378"
                           xFract="0.43698653"
                           y3="8.55365"
                           yFract="0.99575092"
                           z3="4.17798"
                           zFract="0.48636867"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.1453"
                           xFract="0.94821391"
                           y3="4.65054"
                           yFract="0.54138052"
                           z3="4.12755"
                           zFract="0.480498"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.04607"
                           xFract="0.47101271"
                           y3="0.21803"
                           yFract="0.0253814"
                           z3="0.36784"
                           zFract="0.04282114"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.29892"
                           xFract="0.73327239"
                           y3="1.71495"
                           yFract="0.19964144"
                           z3="1.88932"
                           zFract="0.21994027"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17877"
                           xFract="0.71928544"
                           y3="6.86135"
                           yFract="0.79874621"
                           z3="6.82198"
                           zFract="0.79416306"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85964"
                           xFract="0.21648515"
                           y3="6.63075"
                           yFract="0.77190151"
                           z3="7.44254"
                           zFract="0.86640394"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.55657"
                           xFract="0.87967844"
                           y3="4.1303"
                           yFract="0.48081813"
                           z3="7.69256"
                           zFract="0.89550936"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.52639"
                           xFract="0.29410312"
                           y3="5.71721"
                           yFract="0.66555413"
                           z3="2.13354"
                           zFract="0.24837051"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5580"
                           xFract="0.06495812"
                           y3="8.08594"
                           yFract="0.94130367"
                           z3="4.1915"
                           zFract="0.48794257"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10153"
                           xFract="0.24464415"
                           y3="2.67137"
                           yFract="0.31098059"
                           z3="6.30375"
                           zFract="0.73383466"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32904"
                           xFract="0.03830434"
                           y3="8.54482"
                           yFract="0.99472299"
                           z3="0.07146"
                           zFract="0.00831883"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.57319"
                           xFract="0.18313882"
                           y3="2.27092"
                           yFract="0.26436324"
                           z3="1.29022"
                           zFract="0.15019761"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.82388"
                           xFract="0.79438424"
                           y3="1.65287"
                           yFract="0.19241456"
                           z3="5.12807"
                           zFract="0.59697093"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.81901"
                           xFract="0.56099251"
                           y3="4.40599"
                           yFract="0.51291187"
                           z3="4.58467"
                           zFract="0.53371243"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
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                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
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                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
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                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
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                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
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                     <bond atomRefs2="a11 a43" order="S"/>
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                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68428"
                           xFract="0.19607108"
                           y3="2.5997"
                           yFract="0.30263731"
                           z3="3.16063"
                           zFract="0.36793652"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74388"
                           xFract="0.66865885"
                           y3="5.2662"
                           yFract="0.61305098"
                           z3="3.20839"
                           zFract="0.37349638"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26142"
                           xFract="0.84531932"
                           y3="5.4583"
                           yFract="0.6354138"
                           z3="0.97586"
                           zFract="0.1136022"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00705"
                           xFract="0.8157075"
                           y3="2.9683"
                           yFract="0.34554692"
                           z3="3.13916"
                           zFract="0.36543715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31447"
                           xFract="0.7350826"
                           y3="3.36029"
                           yFract="0.39117942"
                           z3="0.64326"
                           zFract="0.07488344"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.97771"
                           xFract="0.92870436"
                           y3="1.14139"
                           yFract="0.13287195"
                           z3="1.40211"
                           zFract="0.16322299"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70276"
                           xFract="0.66387197"
                           y3="0.57426"
                           yFract="0.06685098"
                           z3="4.06475"
                           zFract="0.4731873"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.57097"
                           xFract="0.64852998"
                           y3="8.30859"
                           yFract="0.96722289"
                           z3="1.23217"
                           zFract="0.14343987"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.12404"
                           xFract="0.94573899"
                           y3="7.06825"
                           yFract="0.82283194"
                           z3="2.90546"
                           zFract="0.33823157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06099"
                           xFract="0.35633719"
                           y3="7.43407"
                           yFract="0.86541792"
                           z3="8.4471"
                           zFract="0.98334717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93608"
                           xFract="0.22538372"
                           y3="7.23696"
                           yFract="0.84247187"
                           z3="5.56393"
                           zFract="0.64771044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.10699"
                           xFract="0.36169216"
                           y3="4.20559"
                           yFract="0.48958282"
                           z3="3.81637"
                           zFract="0.44427279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.44754"
                           xFract="0.05209921"
                           y3="5.35545"
                           yFract="0.62344078"
                           z3="7.41307"
                           zFract="0.86297326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.70534"
                           xFract="0.78058471"
                           y3="2.83042"
                           yFract="0.32949598"
                           z3="6.51488"
                           zFract="0.75841281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.38496"
                           xFract="0.51046371"
                           y3="3.02973"
                           yFract="0.35269814"
                           z3="6.00688"
                           zFract="0.69927531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.8995"
                           xFract="0.33753775"
                           y3="7.21924"
                           yFract="0.84040905"
                           z3="3.15401"
                           zFract="0.36716587"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.15189"
                           xFract="0.13409428"
                           y3="6.9445"
                           yFract="0.8084259"
                           z3="1.11693"
                           zFract="0.1300245"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.41346"
                           xFract="0.39736907"
                           y3="3.91299"
                           yFract="0.45552055"
                           z3="1.58503"
                           zFract="0.18451714"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.03282"
                           xFract="0.12023305"
                           y3="5.40818"
                           yFract="0.62957921"
                           z3="3.2349"
                           zFract="0.37658247"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.01528"
                           xFract="0.58384078"
                           y3="5.8363"
                           yFract="0.67941768"
                           z3="8.3269"
                           zFract="0.9693544"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81535"
                           xFract="0.79339124"
                           y3="5.79464"
                           yFract="0.67456794"
                           z3="5.19663"
                           zFract="0.60495216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.72137"
                           xFract="0.31680121"
                           y3="4.36803"
                           yFract="0.50849285"
                           z3="7.4945"
                           zFract="0.87245272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.66007"
                           xFract="0.07684033"
                           y3="3.64634"
                           yFract="0.42447919"
                           z3="5.48964"
                           zFract="0.63906216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34053"
                           xFract="0.38887911"
                           y3="0.95237"
                           yFract="0.11086768"
                           z3="5.69671"
                           zFract="0.66316768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30295"
                           xFract="0.15167954"
                           y3="1.29888"
                           yFract="0.15120574"
                           z3="7.53117"
                           zFract="0.87672157"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.85947"
                           xFract="0.56570256"
                           y3="7.83587"
                           yFract="0.91219242"
                           z3="5.61945"
                           zFract="0.65417366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59126"
                           xFract="0.88371679"
                           y3="7.49231"
                           yFract="0.87219778"
                           z3="7.83139"
                           zFract="0.9116709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61361"
                           xFract="0.53708141"
                           y3="2.65812"
                           yFract="0.30943813"
                           z3="3.41049"
                           zFract="0.39702332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.29351"
                           xFract="0.0341682"
                           y3="3.3027"
                           yFract="0.38447523"
                           z3="0.4577"
                           zFract="0.05328195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52031"
                           xFract="0.40980773"
                           y3="1.48624"
                           yFract="0.17301676"
                           z3="1.48187"
                           zFract="0.17250804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81543"
                           xFract="0.56057576"
                           y3="1.38139"
                           yFract="0.16081092"
                           z3="7.4740"
                           zFract="0.87006627"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.14917"
                           xFract="0.01736524"
                           y3="1.18605"
                           yFract="0.13807093"
                           z3="4.36565"
                           zFract="0.50821579"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.2486"
                           xFract="0.72741452"
                           y3="6.68561"
                           yFract="0.7782879"
                           z3="2.08339"
                           zFract="0.24253243"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4234"
                           xFract="0.51493861"
                           y3="4.01668"
                           yFract="0.46759135"
                           z3="8.31905"
                           zFract="0.96844057"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.76238"
                           xFract="0.43798768"
                           y3="8.55782"
                           yFract="0.99623636"
                           z3="4.17935"
                           zFract="0.48652816"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14434"
                           xFract="0.94810216"
                           y3="4.65359"
                           yFract="0.54173558"
                           z3="4.12164"
                           zFract="0.47981"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.06064"
                           xFract="0.47270884"
                           y3="0.23578"
                           yFract="0.02744772"
                           z3="0.38083"
                           zFract="0.04433333"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.29044"
                           xFract="0.73228521"
                           y3="1.70587"
                           yFract="0.19858442"
                           z3="1.90015"
                           zFract="0.22120102"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.18818"
                           xFract="0.72038088"
                           y3="6.86345"
                           yFract="0.79899068"
                           z3="6.82922"
                           zFract="0.79500588"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85925"
                           xFract="0.21643975"
                           y3="6.63063"
                           yFract="0.77188754"
                           z3="7.44779"
                           zFract="0.8670151"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5510"
                           xFract="0.87903002"
                           y3="4.12122"
                           yFract="0.47976111"
                           z3="7.69278"
                           zFract="0.89553497"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.52901"
                           xFract="0.29440812"
                           y3="5.72464"
                           yFract="0.66641908"
                           z3="2.14316"
                           zFract="0.2494904"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5515"
                           xFract="0.06420144"
                           y3="8.08258"
                           yFract="0.94091253"
                           z3="4.20159"
                           zFract="0.48911717"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.08875"
                           xFract="0.2431564"
                           y3="2.68336"
                           yFract="0.31237637"
                           z3="6.30076"
                           zFract="0.73348659"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32722"
                           xFract="0.03809247"
                           y3="8.55683"
                           yFract="0.99612111"
                           z3="0.07335"
                           zFract="0.00853885"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.57009"
                           xFract="0.18277794"
                           y3="2.25842"
                           yFract="0.26290809"
                           z3="1.29099"
                           zFract="0.15028724"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.81692"
                           xFract="0.79357401"
                           y3="1.65548"
                           yFract="0.1927184"
                           z3="5.11754"
                           zFract="0.59574511"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.83126"
                           xFract="0.56241857"
                           y3="4.40578"
                           yFract="0.51288742"
                           z3="4.57994"
                           zFract="0.5331618"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68395"
                           xFract="0.19603266"
                           y3="2.60279"
                           yFract="0.30299703"
                           z3="3.15313"
                           zFract="0.36706343"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.74176"
                           xFract="0.66841206"
                           y3="5.26528"
                           yFract="0.61294388"
                           z3="3.20822"
                           zFract="0.37347659"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25924"
                           xFract="0.84506554"
                           y3="5.45275"
                           yFract="0.63476771"
                           z3="0.97738"
                           zFract="0.11377915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00394"
                           xFract="0.81534546"
                           y3="2.96525"
                           yFract="0.34519187"
                           z3="3.14219"
                           zFract="0.36578988"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31416"
                           xFract="0.73504651"
                           y3="3.36013"
                           yFract="0.39116079"
                           z3="0.65368"
                           zFract="0.07609646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.97502"
                           xFract="0.92839121"
                           y3="1.14597"
                           yFract="0.13340512"
                           z3="1.39614"
                           zFract="0.16252801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70622"
                           xFract="0.66427476"
                           y3="0.56837"
                           yFract="0.06616532"
                           z3="4.0673"
                           zFract="0.47348415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.57388"
                           xFract="0.64886874"
                           y3="8.3087"
                           yFract="0.9672357"
                           z3="1.23576"
                           zFract="0.14385779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.12684"
                           xFract="0.94606494"
                           y3="7.05564"
                           yFract="0.82136398"
                           z3="2.90281"
                           zFract="0.33792308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06012"
                           xFract="0.35623591"
                           y3="7.44375"
                           yFract="0.86654479"
                           z3="8.44673"
                           zFract="0.9833041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93987"
                           xFract="0.22582492"
                           y3="7.24435"
                           yFract="0.84333216"
                           z3="5.56565"
                           zFract="0.64791067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11005"
                           xFract="0.36204838"
                           y3="4.20377"
                           yFract="0.48937095"
                           z3="3.81354"
                           zFract="0.44394334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.44349"
                           xFract="0.05162773"
                           y3="5.35739"
                           yFract="0.62366662"
                           z3="7.41709"
                           zFract="0.86344124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.71242"
                           xFract="0.78140891"
                           y3="2.81989"
                           yFract="0.32827016"
                           z3="6.5169"
                           zFract="0.75864796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.3818"
                           xFract="0.51009585"
                           y3="3.02458"
                           yFract="0.35209861"
                           z3="6.00841"
                           zFract="0.69945342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90019"
                           xFract="0.33761808"
                           y3="7.21943"
                           yFract="0.84043117"
                           z3="3.15259"
                           zFract="0.36700056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.15708"
                           xFract="0.13469846"
                           y3="6.94234"
                           yFract="0.80817445"
                           z3="1.12227"
                           zFract="0.13064614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40923"
                           xFract="0.39687664"
                           y3="3.91031"
                           yFract="0.45520857"
                           z3="1.58676"
                           zFract="0.18471854"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.04284"
                           xFract="0.12139951"
                           y3="5.40944"
                           yFract="0.62972589"
                           z3="3.23237"
                           zFract="0.37628795"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.01829"
                           xFract="0.58419118"
                           y3="5.84286"
                           yFract="0.68018135"
                           z3="8.3206"
                           zFract="0.96862101"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.8134"
                           xFract="0.79316424"
                           y3="5.7943"
                           yFract="0.67452836"
                           z3="5.19871"
                           zFract="0.6051943"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71878"
                           xFract="0.3164997"
                           y3="4.37385"
                           yFract="0.50917037"
                           z3="7.50122"
                           zFract="0.87323502"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.65031"
                           xFract="0.07570415"
                           y3="3.65269"
                           yFract="0.42521841"
                           z3="5.49009"
                           zFract="0.63911455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34197"
                           xFract="0.38904674"
                           y3="0.94752"
                           yFract="0.11030308"
                           z3="5.69598"
                           zFract="0.6630827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30153"
                           xFract="0.15151423"
                           y3="1.29752"
                           yFract="0.15104742"
                           z3="7.52323"
                           zFract="0.87579725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.84622"
                           xFract="0.5641601"
                           y3="7.82595"
                           yFract="0.91103761"
                           z3="5.61353"
                           zFract="0.65348449"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59142"
                           xFract="0.88373541"
                           y3="7.49664"
                           yFract="0.87270185"
                           z3="7.8349"
                           zFract="0.9120795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61239"
                           xFract="0.53693938"
                           y3="2.66999"
                           yFract="0.31081994"
                           z3="3.40631"
                           zFract="0.39653672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.2995"
                           xFract="0.03486551"
                           y3="3.30546"
                           yFract="0.38479653"
                           z3="0.45429"
                           zFract="0.05288499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52223"
                           xFract="0.41003124"
                           y3="1.48697"
                           yFract="0.17310174"
                           z3="1.47995"
                           zFract="0.17228453"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81332"
                           xFract="0.56033013"
                           y3="1.3849"
                           yFract="0.16121953"
                           z3="7.46956"
                           zFract="0.8695494"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.15601"
                           xFract="0.0181615"
                           y3="1.17794"
                           yFract="0.13712682"
                           z3="4.36841"
                           zFract="0.50853709"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.23731"
                           xFract="0.72610022"
                           y3="6.68814"
                           yFract="0.77858242"
                           z3="2.08454"
                           zFract="0.2426663"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.42136"
                           xFract="0.51470112"
                           y3="4.0104"
                           yFract="0.46686028"
                           z3="8.30463"
                           zFract="0.9667619"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.77132"
                           xFract="0.43902841"
                           y3="8.56149"
                           yFract="0.99666359"
                           z3="4.18019"
                           zFract="0.48662595"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14305"
                           xFract="0.94795199"
                           y3="4.65631"
                           yFract="0.54205222"
                           z3="4.11629"
                           zFract="0.47918719"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.07571"
                           xFract="0.47446318"
                           y3="0.25347"
                           yFract="0.02950705"
                           z3="0.39274"
                           zFract="0.04571981"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.28153"
                           xFract="0.73124798"
                           y3="1.69697"
                           yFract="0.19754835"
                           z3="1.91099"
                           zFract="0.22246293"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.19682"
                           xFract="0.72138668"
                           y3="6.86534"
                           yFract="0.7992107"
                           z3="6.83584"
                           zFract="0.79577653"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85838"
                           xFract="0.21633847"
                           y3="6.62946"
                           yFract="0.77175134"
                           z3="7.45197"
                           zFract="0.8675017"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54569"
                           xFract="0.87841187"
                           y3="4.11211"
                           yFract="0.47870059"
                           z3="7.69345"
                           zFract="0.89561297"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.53125"
                           xFract="0.29466888"
                           y3="5.73221"
                           yFract="0.66730032"
                           z3="2.15239"
                           zFract="0.25056488"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54563"
                           xFract="0.0635181"
                           y3="8.07796"
                           yFract="0.9403747"
                           z3="4.21166"
                           zFract="0.49028944"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.07597"
                           xFract="0.24166865"
                           y3="2.69498"
                           yFract="0.31372909"
                           z3="6.29831"
                           zFract="0.73320138"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32541"
                           xFract="0.03788176"
                           y3="8.5690"
                           yFract="0.99753785"
                           z3="0.07549"
                           zFract="0.00878797"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.56729"
                           xFract="0.18245199"
                           y3="2.24591"
                           yFract="0.26145177"
                           z3="1.29192"
                           zFract="0.15039551"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.81064"
                           xFract="0.79284294"
                           y3="1.65812"
                           yFract="0.19302573"
                           z3="5.10666"
                           zFract="0.59447854"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.84359"
                           xFract="0.56385393"
                           y3="4.40541"
                           yFract="0.51284435"
                           z3="4.57557"
                           zFract="0.53265308"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68353"
                           xFract="0.19598377"
                           y3="2.60578"
                           yFract="0.3033451"
                           z3="3.1456"
                           zFract="0.36618684"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73952"
                           xFract="0.66815129"
                           y3="5.26442"
                           yFract="0.61284376"
                           z3="3.20791"
                           zFract="0.3734405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25716"
                           xFract="0.8448234"
                           y3="5.44732"
                           yFract="0.63413559"
                           z3="0.97886"
                           zFract="0.11395144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00104"
                           xFract="0.81500786"
                           y3="2.96233"
                           yFract="0.34485194"
                           z3="3.14528"
                           zFract="0.36614959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31374"
                           xFract="0.73499762"
                           y3="3.35982"
                           yFract="0.39112471"
                           z3="0.66406"
                           zFract="0.07730482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.97244"
                           xFract="0.92809087"
                           y3="1.1504"
                           yFract="0.13392082"
                           z3="1.39009"
                           zFract="0.16182371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.70968"
                           xFract="0.66467755"
                           y3="0.56259"
                           yFract="0.06549245"
                           z3="4.06969"
                           zFract="0.47376238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.57696"
                           xFract="0.64922729"
                           y3="8.30862"
                           yFract="0.96722639"
                           z3="1.23946"
                           zFract="0.14428851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.12939"
                           xFract="0.94636179"
                           y3="7.0433"
                           yFract="0.81992745"
                           z3="2.90023"
                           zFract="0.33762273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05944"
                           xFract="0.35615675"
                           y3="7.45352"
                           yFract="0.86768214"
                           z3="8.44629"
                           zFract="0.98325288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9435"
                           xFract="0.2262475"
                           y3="7.25177"
                           yFract="0.84419594"
                           z3="5.56739"
                           zFract="0.64811323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11296"
                           xFract="0.36238714"
                           y3="4.2023"
                           yFract="0.48919982"
                           z3="3.81099"
                           zFract="0.44364649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.43941"
                           xFract="0.05115277"
                           y3="5.35934"
                           yFract="0.62389363"
                           z3="7.42114"
                           zFract="0.86391271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.71959"
                           xFract="0.78224359"
                           y3="2.80938"
                           yFract="0.32704667"
                           z3="6.51896"
                           zFract="0.75888777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.37864"
                           xFract="0.50972799"
                           y3="3.01968"
                           yFract="0.35152819"
                           z3="6.00985"
                           zFract="0.69962106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90102"
                           xFract="0.3377147"
                           y3="7.21974"
                           yFract="0.84046725"
                           z3="3.15127"
                           zFract="0.3668469"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.16217"
                           xFract="0.135291"
                           y3="6.9402"
                           yFract="0.80792533"
                           z3="1.12755"
                           zFract="0.1312608"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40506"
                           xFract="0.3963912"
                           y3="3.90767"
                           yFract="0.45490124"
                           z3="1.58825"
                           zFract="0.18489199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.05286"
                           xFract="0.12256596"
                           y3="5.41043"
                           yFract="0.62984114"
                           z3="3.22987"
                           zFract="0.37599691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.02137"
                           xFract="0.58454973"
                           y3="5.84941"
                           yFract="0.68094385"
                           z3="8.31417"
                           zFract="0.96787247"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81157"
                           xFract="0.7929512"
                           y3="5.79401"
                           yFract="0.6744946"
                           z3="5.20099"
                           zFract="0.60545972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71613"
                           xFract="0.31619121"
                           y3="4.37966"
                           yFract="0.50984673"
                           z3="7.50788"
                           zFract="0.87401032"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.64062"
                           xFract="0.07457611"
                           y3="3.65902"
                           yFract="0.4259553"
                           z3="5.49033"
                           zFract="0.63914249"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34306"
                           xFract="0.38917363"
                           y3="0.94286"
                           yFract="0.10976059"
                           z3="5.69529"
                           zFract="0.66300237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.30011"
                           xFract="0.15134892"
                           y3="1.29616"
                           yFract="0.15088909"
                           z3="7.51529"
                           zFract="0.87487294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.83314"
                           xFract="0.56263742"
                           y3="7.81568"
                           yFract="0.90984206"
                           z3="5.60789"
                           zFract="0.65282793"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59162"
                           xFract="0.8837587"
                           y3="7.50109"
                           yFract="0.87321988"
                           z3="7.83842"
                           zFract="0.91248928"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61126"
                           xFract="0.53680784"
                           y3="2.68169"
                           yFract="0.31218197"
                           z3="3.40207"
                           zFract="0.39604313"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.30544"
                           xFract="0.035557"
                           y3="3.3083"
                           yFract="0.38512714"
                           z3="0.4508"
                           zFract="0.05247871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52388"
                           xFract="0.41022332"
                           y3="1.4880"
                           yFract="0.17322165"
                           z3="1.47827"
                           zFract="0.17208896"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81127"
                           xFract="0.56009148"
                           y3="1.38826"
                           yFract="0.16161068"
                           z3="7.46534"
                           zFract="0.86905814"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.16264"
                           xFract="0.01893331"
                           y3="1.17007"
                           yFract="0.13621066"
                           z3="4.37129"
                           zFract="0.50887236"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.22675"
                           xFract="0.7248709"
                           y3="6.6907"
                           yFract="0.77888044"
                           z3="2.08583"
                           zFract="0.24281647"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.41931"
                           xFract="0.51446248"
                           y3="4.00416"
                           yFract="0.46613387"
                           z3="8.29072"
                           zFract="0.9651426"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.78052"
                           xFract="0.4400994"
                           y3="8.56463"
                           yFract="0.99702912"
                           z3="4.1804"
                           zFract="0.48665039"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.14146"
                           xFract="0.94776689"
                           y3="4.65872"
                           yFract="0.54233277"
                           z3="4.1115"
                           zFract="0.47862958"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.09119"
                           xFract="0.47626524"
                           y3="0.27081"
                           yFract="0.03152564"
                           z3="0.40332"
                           zFract="0.04695145"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.27225"
                           xFract="0.73016767"
                           y3="1.68825"
                           yFract="0.19653323"
                           z3="1.92179"
                           zFract="0.22372018"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.20463"
                           xFract="0.72229586"
                           y3="6.86699"
                           yFract="0.79940278"
                           z3="6.84181"
                           zFract="0.79647152"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85708"
                           xFract="0.21618714"
                           y3="6.62727"
                           yFract="0.7714964"
                           z3="7.45511"
                           zFract="0.86786724"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54067"
                           xFract="0.87782748"
                           y3="4.10301"
                           yFract="0.47764124"
                           z3="7.69458"
                           zFract="0.89574452"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.53317"
                           xFract="0.2948924"
                           y3="5.73984"
                           yFract="0.66818854"
                           z3="2.16112"
                           zFract="0.25158116"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5404"
                           xFract="0.06290926"
                           y3="8.07201"
                           yFract="0.93968205"
                           z3="4.22168"
                           zFract="0.4914559"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.06322"
                           xFract="0.24018439"
                           y3="2.70623"
                           yFract="0.31503873"
                           z3="6.29642"
                           zFract="0.73298136"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32361"
                           xFract="0.03767222"
                           y3="8.58124"
                           yFract="0.99896273"
                           z3="0.07786"
                           zFract="0.00906387"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.56477"
                           xFract="0.18215863"
                           y3="2.23342"
                           yFract="0.25999778"
                           z3="1.2930"
                           zFract="0.15052123"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.80509"
                           xFract="0.79219685"
                           y3="1.66084"
                           yFract="0.19334237"
                           z3="5.09547"
                           zFract="0.59317589"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.85591"
                           xFract="0.56528813"
                           y3="4.40482"
                           yFract="0.51277566"
                           z3="4.57161"
                           zFract="0.53219209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O1O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;s17;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68302"
                           xFract="0.1959244"
                           y3="2.60868"
                           yFract="0.3036827"
                           z3="3.13804"
                           zFract="0.36530676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73718"
                           xFract="0.66787889"
                           y3="5.26361"
                           yFract="0.61274947"
                           z3="3.20744"
                           zFract="0.37338578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25517"
                           xFract="0.84459174"
                           y3="5.44202"
                           yFract="0.6335186"
                           z3="0.98032"
                           zFract="0.1141214"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.99836"
                           xFract="0.81469588"
                           y3="2.95954"
                           yFract="0.34452715"
                           z3="3.14845"
                           zFract="0.36651862"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.3132"
                           xFract="0.73493476"
                           y3="3.35936"
                           yFract="0.39107116"
                           z3="0.6744"
                           zFract="0.07850852"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96997"
                           xFract="0.92780333"
                           y3="1.15469"
                           yFract="0.13442023"
                           z3="1.38396"
                           zFract="0.1611101"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71314"
                           xFract="0.66508033"
                           y3="0.55692"
                           yFract="0.06483239"
                           z3="4.07193"
                           zFract="0.47402314"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.58022"
                           xFract="0.6496068"
                           y3="8.30835"
                           yFract="0.96719495"
                           z3="1.24327"
                           zFract="0.14473204"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13168"
                           xFract="0.94662838"
                           y3="7.03123"
                           yFract="0.81852235"
                           z3="2.89771"
                           zFract="0.33732937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05895"
                           xFract="0.35609971"
                           y3="7.46338"
                           yFract="0.86882997"
                           z3="8.44579"
                           zFract="0.98319467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94697"
                           xFract="0.22665145"
                           y3="7.25919"
                           yFract="0.84505972"
                           z3="5.56915"
                           zFract="0.64831811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11573"
                           xFract="0.3627096"
                           y3="4.20117"
                           yFract="0.48906828"
                           z3="3.80875"
                           zFract="0.44338572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.43528"
                           xFract="0.05067199"
                           y3="5.36129"
                           yFract="0.62412063"
                           z3="7.42523"
                           zFract="0.86438884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.72686"
                           xFract="0.78308991"
                           y3="2.79889"
                           yFract="0.3258255"
                           z3="6.52105"
                           zFract="0.75913107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.37547"
                           xFract="0.50935896"
                           y3="3.01504"
                           yFract="0.35098804"
                           z3="6.01119"
                           zFract="0.69977705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90198"
                           xFract="0.33782645"
                           y3="7.22018"
                           yFract="0.84051847"
                           z3="3.15006"
                           zFract="0.36670604"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.16716"
                           xFract="0.1358719"
                           y3="6.9381"
                           yFract="0.80768086"
                           z3="1.13276"
                           zFract="0.13186731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.40095"
                           xFract="0.39591275"
                           y3="3.90508"
                           yFract="0.45459973"
                           z3="1.58949"
                           zFract="0.18503634"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.06284"
                           xFract="0.12372775"
                           y3="5.41114"
                           yFract="0.62992379"
                           z3="3.22743"
                           zFract="0.37571287"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.02453"
                           xFract="0.58491759"
                           y3="5.85591"
                           yFract="0.68170053"
                           z3="8.30761"
                           zFract="0.96710881"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80986"
                           xFract="0.79275214"
                           y3="5.79376"
                           yFract="0.6744655"
                           z3="5.20348"
                           zFract="0.60574959"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.7134"
                           xFract="0.3158734"
                           y3="4.38544"
                           yFract="0.51051959"
                           z3="7.5145"
                           zFract="0.87478097"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.63098"
                           xFract="0.0734539"
                           y3="3.66533"
                           yFract="0.42668986"
                           z3="5.49035"
                           zFract="0.63914481"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34379"
                           xFract="0.38925862"
                           y3="0.93842"
                           yFract="0.10924372"
                           z3="5.69464"
                           zFract="0.6629267"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29867"
                           xFract="0.15118129"
                           y3="1.29479"
                           yFract="0.15072961"
                           z3="7.50736"
                           zFract="0.87394979"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.82024"
                           xFract="0.5611357"
                           y3="7.80506"
                           yFract="0.90860576"
                           z3="5.60255"
                           zFract="0.65220629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59187"
                           xFract="0.8837878"
                           y3="7.50567"
                           yFract="0.87375305"
                           z3="7.84193"
                           zFract="0.91289788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61026"
                           xFract="0.53669143"
                           y3="2.69318"
                           yFract="0.31351954"
                           z3="3.39777"
                           zFract="0.39554256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.31131"
                           xFract="0.03624034"
                           y3="3.31121"
                           yFract="0.3854659"
                           z3="0.44721"
                           zFract="0.05206079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52525"
                           xFract="0.41038281"
                           y3="1.48936"
                           yFract="0.17337997"
                           z3="1.47687"
                           zFract="0.17192598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80931"
                           xFract="0.55986331"
                           y3="1.39147"
                           yFract="0.16198436"
                           z3="7.46132"
                           zFract="0.86859016"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.16906"
                           xFract="0.01968068"
                           y3="1.16247"
                           yFract="0.13532592"
                           z3="4.37429"
                           zFract="0.50922159"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.21696"
                           xFract="0.72373123"
                           y3="6.69322"
                           yFract="0.7791738"
                           z3="2.08725"
                           zFract="0.24298178"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.41731"
                           xFract="0.51422965"
                           y3="3.99801"
                           yFract="0.46541793"
                           z3="8.27735"
                           zFract="0.96358617"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.78993"
                           xFract="0.44119484"
                           y3="8.56719"
                           yFract="0.99732714"
                           z3="4.17991"
                           zFract="0.48659335"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.1396"
                           xFract="0.94755036"
                           y3="4.66084"
                           yFract="0.54257957"
                           z3="4.10724"
                           zFract="0.47813366"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.10698"
                           xFract="0.47810339"
                           y3="0.28756"
                           yFract="0.03347555"
                           z3="0.41237"
                           zFract="0.04800498"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.26266"
                           xFract="0.72905127"
                           y3="1.6797"
                           yFract="0.19553791"
                           z3="1.93256"
                           zFract="0.22497395"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.21155"
                           xFract="0.72310144"
                           y3="6.86837"
                           yFract="0.79956343"
                           z3="6.84707"
                           zFract="0.79708384"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85536"
                           xFract="0.21598691"
                           y3="6.6241"
                           yFract="0.77112737"
                           z3="7.45724"
                           zFract="0.8681152"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53598"
                           xFract="0.87728151"
                           y3="4.09394"
                           yFract="0.47658538"
                           z3="7.69618"
                           zFract="0.89593078"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.53481"
                           xFract="0.29508331"
                           y3="5.74744"
                           yFract="0.66907328"
                           z3="2.16926"
                           zFract="0.25252876"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53582"
                           xFract="0.06237609"
                           y3="8.06468"
                           yFract="0.93882875"
                           z3="4.23163"
                           zFract="0.4926142"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.05053"
                           xFract="0.23870712"
                           y3="2.71706"
                           yFract="0.31629947"
                           z3="6.29511"
                           zFract="0.73282886"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32184"
                           xFract="0.03746617"
                           y3="0.00334"
                           yFract="0.00038882"
                           z3="0.08042"
                           zFract="0.00936189"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5625"
                           xFract="0.18189437"
                           y3="2.22098"
                           yFract="0.25854961"
                           z3="1.2942"
                           zFract="0.15066093"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.80031"
                           xFract="0.7916404"
                           y3="1.66368"
                           yFract="0.19367298"
                           z3="5.08401"
                           zFract="0.5918418"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.86816"
                           xFract="0.56671418"
                           y3="4.40398"
                           yFract="0.51267788"
                           z3="4.56812"
                           zFract="0.53178581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68242"
                           xFract="0.19585455"
                           y3="2.61148"
                           yFract="0.30400865"
                           z3="3.13047"
                           zFract="0.36442552"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73475"
                           xFract="0.667596"
                           y3="5.26287"
                           yFract="0.61266332"
                           z3="3.20682"
                           zFract="0.37331361"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25327"
                           xFract="0.84437056"
                           y3="5.43687"
                           yFract="0.63291908"
                           z3="0.98175"
                           zFract="0.11428787"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.9959"
                           xFract="0.8144095"
                           y3="2.95688"
                           yFract="0.34421749"
                           z3="3.15169"
                           zFract="0.36689579"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31254"
                           xFract="0.73485792"
                           y3="3.35874"
                           yFract="0.39099898"
                           z3="0.6847"
                           zFract="0.07970757"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96759"
                           xFract="0.92752627"
                           y3="1.15886"
                           yFract="0.13490567"
                           z3="1.37777"
                           zFract="0.16038951"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.71658"
                           xFract="0.66548079"
                           y3="0.55135"
                           yFract="0.06418398"
                           z3="4.0740"
                           zFract="0.47426411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.58366"
                           xFract="0.65000726"
                           y3="8.30788"
                           yFract="0.96714024"
                           z3="1.24721"
                           zFract="0.14519071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13372"
                           xFract="0.94686586"
                           y3="7.01945"
                           yFract="0.81715101"
                           z3="2.89526"
                           zFract="0.33704416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05868"
                           xFract="0.35606828"
                           y3="7.47335"
                           yFract="0.8699906"
                           z3="8.44524"
                           zFract="0.98313065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95029"
                           xFract="0.22703794"
                           y3="7.26661"
                           yFract="0.8459235"
                           z3="5.57093"
                           zFract="0.64852533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.11834"
                           xFract="0.36301344"
                           y3="4.2004"
                           yFract="0.48897864"
                           z3="3.80682"
                           zFract="0.44316105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.43112"
                           xFract="0.05018771"
                           y3="5.36325"
                           yFract="0.6243488"
                           z3="7.42935"
                           zFract="0.86486846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.7342"
                           xFract="0.78394438"
                           y3="2.78843"
                           yFract="0.32460783"
                           z3="6.52317"
                           zFract="0.75937787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.37231"
                           xFract="0.5089911"
                           y3="3.01069"
                           yFract="0.35048165"
                           z3="6.01241"
                           zFract="0.69991907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90309"
                           xFract="0.33795567"
                           y3="7.22077"
                           yFract="0.84058716"
                           z3="3.14898"
                           zFract="0.36658032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.17206"
                           xFract="0.13644232"
                           y3="6.93604"
                           yFract="0.80744106"
                           z3="1.1379"
                           zFract="0.13246567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39691"
                           xFract="0.39544244"
                           y3="3.90254"
                           yFract="0.45430404"
                           z3="1.59047"
                           zFract="0.18515043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.07276"
                           xFract="0.12488257"
                           y3="5.41156"
                           yFract="0.62997268"
                           z3="3.22506"
                           zFract="0.37543697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.02776"
                           xFract="0.5852936"
                           y3="5.86237"
                           yFract="0.68245256"
                           z3="8.30093"
                           zFract="0.96633117"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80827"
                           xFract="0.79256704"
                           y3="5.79355"
                           yFract="0.67444105"
                           z3="5.20617"
                           zFract="0.60606274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.71061"
                           xFract="0.31554861"
                           y3="4.3912"
                           yFract="0.51119013"
                           z3="7.52106"
                           zFract="0.87554464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.62141"
                           xFract="0.07233983"
                           y3="3.67161"
                           yFract="0.42742093"
                           z3="5.49017"
                           zFract="0.63912386"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34415"
                           xFract="0.38930052"
                           y3="0.93418"
                           yFract="0.10875013"
                           z3="5.69404"
                           zFract="0.66285686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29722"
                           xFract="0.15101249"
                           y3="1.29344"
                           yFract="0.15057245"
                           z3="7.49943"
                           zFract="0.87302664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.80754"
                           xFract="0.55965726"
                           y3="7.79411"
                           yFract="0.90733104"
                           z3="5.59752"
                           zFract="0.65162073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59218"
                           xFract="0.88382389"
                           y3="7.51037"
                           yFract="0.87430019"
                           z3="7.84546"
                           zFract="0.91330882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60939"
                           xFract="0.53659015"
                           y3="2.70444"
                           yFract="0.31483035"
                           z3="3.3934"
                           zFract="0.39503383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.31713"
                           xFract="0.03691786"
                           y3="3.31417"
                           yFract="0.38581048"
                           z3="0.44355"
                           zFract="0.05163472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5263"
                           xFract="0.41050504"
                           y3="1.49109"
                           yFract="0.17358136"
                           z3="1.47577"
                           zFract="0.17179793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80742"
                           xFract="0.55964329"
                           y3="1.39452"
                           yFract="0.16233942"
                           z3="7.45754"
                           zFract="0.86815012"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.17526"
                           xFract="0.02040244"
                           y3="1.15515"
                           yFract="0.13447378"
                           z3="4.37739"
                           zFract="0.50958247"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.20795"
                           xFract="0.72268235"
                           y3="6.69568"
                           yFract="0.77946017"
                           z3="2.0888"
                           zFract="0.24316222"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.41537"
                           xFract="0.51400381"
                           y3="3.99199"
                           yFract="0.46471713"
                           z3="8.26452"
                           zFract="0.9620926"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.79949"
                           xFract="0.44230775"
                           y3="8.56918"
                           yFract="0.9975588"
                           z3="4.17865"
                           zFract="0.48644667"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13751"
                           xFract="0.94730706"
                           y3="4.66269"
                           yFract="0.54279493"
                           z3="4.1035"
                           zFract="0.47769828"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.12304"
                           xFract="0.47997298"
                           y3="0.30354"
                           yFract="0.03533582"
                           z3="0.41967"
                           zFract="0.04885479"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.25282"
                           xFract="0.72790578"
                           y3="1.67133"
                           yFract="0.19456353"
                           z3="1.94327"
                           zFract="0.22622072"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.21751"
                           xFract="0.72379525"
                           y3="6.86946"
                           yFract="0.79969032"
                           z3="6.85159"
                           zFract="0.79761003"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.85328"
                           xFract="0.21574477"
                           y3="6.62001"
                           yFract="0.77065124"
                           z3="7.45841"
                           zFract="0.8682514"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53161"
                           xFract="0.87677279"
                           y3="4.08494"
                           yFract="0.47553766"
                           z3="7.69826"
                           zFract="0.89617291"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.53624"
                           xFract="0.29524978"
                           y3="5.75493"
                           yFract="0.66994521"
                           z3="2.1767"
                           zFract="0.25339487"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53187"
                           xFract="0.06191626"
                           y3="8.05591"
                           yFract="0.93780781"
                           z3="4.24149"
                           zFract="0.49376203"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.03794"
                           xFract="0.23724148"
                           y3="2.72748"
                           yFract="0.31751249"
                           z3="6.29437"
                           zFract="0.73274271"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32011"
                           xFract="0.03726477"
                           y3="0.01553"
                           yFract="0.00180788"
                           z3="0.08314"
                           zFract="0.00967853"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.56048"
                           xFract="0.18165922"
                           y3="2.20864"
                           yFract="0.25711308"
                           z3="1.29548"
                           zFract="0.15080993"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.79633"
                           xFract="0.79117708"
                           y3="1.66667"
                           yFract="0.19402105"
                           z3="5.07233"
                           zFract="0.5904821"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.88027"
                           xFract="0.56812394"
                           y3="4.40287"
                           yFract="0.51254866"
                           z3="4.56517"
                           zFract="0.53144239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68172"
                           xFract="0.19577306"
                           y3="2.61419"
                           yFract="0.30432413"
                           z3="3.1229"
                           zFract="0.36354428"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.73223"
                           xFract="0.66730265"
                           y3="5.26221"
                           yFract="0.61258649"
                           z3="3.20602"
                           zFract="0.37322048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25146"
                           xFract="0.84415985"
                           y3="5.43188"
                           yFract="0.63233818"
                           z3="0.98317"
                           zFract="0.11445318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.99367"
                           xFract="0.8141499"
                           y3="2.95436"
                           yFract="0.34392413"
                           z3="3.1550"
                           zFract="0.36728112"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31176"
                           xFract="0.73476712"
                           y3="3.35796"
                           yFract="0.39090818"
                           z3="0.69495"
                           zFract="0.0809008"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96529"
                           xFract="0.92725852"
                           y3="1.16291"
                           yFract="0.13537714"
                           z3="1.37153"
                           zFract="0.1596631"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7200"
                           xFract="0.66587892"
                           y3="0.54589"
                           yFract="0.06354836"
                           z3="4.07592"
                           zFract="0.47448762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5873"
                           xFract="0.650431"
                           y3="8.30721"
                           yFract="0.96706224"
                           z3="1.25126"
                           zFract="0.14566218"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.1355"
                           xFract="0.94707307"
                           y3="7.00795"
                           yFract="0.81581227"
                           z3="2.89289"
                           zFract="0.33676826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05862"
                           xFract="0.35606129"
                           y3="7.48344"
                           yFract="0.8711652"
                           z3="8.44463"
                           zFract="0.98305964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95344"
                           xFract="0.22740464"
                           y3="7.27403"
                           yFract="0.84678728"
                           z3="5.57274"
                           zFract="0.64873603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12079"
                           xFract="0.36329865"
                           y3="4.2000"
                           yFract="0.48893208"
                           z3="3.80522"
                           zFract="0.44297479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.4269"
                           xFract="0.04969645"
                           y3="5.3652"
                           yFract="0.6245758"
                           z3="7.4335"
                           zFract="0.86535157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.74161"
                           xFract="0.78480699"
                           y3="2.77799"
                           yFract="0.32339248"
                           z3="6.52531"
                           zFract="0.75962699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.36914"
                           xFract="0.50862207"
                           y3="3.00662"
                           yFract="0.35000785"
                           z3="6.01351"
                           zFract="0.70004713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90435"
                           xFract="0.33810235"
                           y3="7.22156"
                           yFract="0.84067912"
                           z3="3.14804"
                           zFract="0.36647089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.17684"
                           xFract="0.13699877"
                           y3="6.93402"
                           yFract="0.8072059"
                           z3="1.14295"
                           zFract="0.13305355"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.39294"
                           xFract="0.39498028"
                           y3="3.90007"
                           yFract="0.4540165"
                           z3="1.59118"
                           zFract="0.18523308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.0826"
                           xFract="0.12602806"
                           y3="5.41167"
                           yFract="0.62998549"
                           z3="3.2228"
                           zFract="0.37517388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.03106"
                           xFract="0.58567776"
                           y3="5.86876"
                           yFract="0.68319643"
                           z3="8.29413"
                           zFract="0.96553957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80679"
                           xFract="0.79239475"
                           y3="5.79339"
                           yFract="0.67442243"
                           z3="5.20906"
                           zFract="0.60639917"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70775"
                           xFract="0.31521567"
                           y3="4.39694"
                           yFract="0.51185833"
                           z3="7.52757"
                           zFract="0.87630248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.61191"
                           xFract="0.07123391"
                           y3="3.67786"
                           yFract="0.42814851"
                           z3="5.48976"
                           zFract="0.63907613"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34415"
                           xFract="0.38930052"
                           y3="0.93016"
                           yFract="0.10828216"
                           z3="5.69347"
                           zFract="0.6627905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29576"
                           xFract="0.15084253"
                           y3="1.29209"
                           yFract="0.1504153"
                           z3="7.49152"
                           zFract="0.87210581"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.79505"
                           xFract="0.55820327"
                           y3="7.78281"
                           yFract="0.90601558"
                           z3="5.59279"
                           zFract="0.6510701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59255"
                           xFract="0.88386696"
                           y3="7.51521"
                           yFract="0.87486362"
                           z3="7.84899"
                           zFract="0.91371975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60867"
                           xFract="0.53650633"
                           y3="2.71545"
                           yFract="0.31611205"
                           z3="3.38897"
                           zFract="0.39451813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.32288"
                           xFract="0.03758724"
                           y3="3.31718"
                           yFract="0.38616088"
                           z3="0.43982"
                           zFract="0.0512005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52701"
                           xFract="0.4105877"
                           y3="1.4932"
                           yFract="0.17382699"
                           z3="1.4750"
                           zFract="0.17170829"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80561"
                           xFract="0.55943259"
                           y3="1.3974"
                           yFract="0.16267469"
                           z3="7.45399"
                           zFract="0.86773686"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.18125"
                           xFract="0.02109975"
                           y3="1.14814"
                           yFract="0.13365773"
                           z3="4.38059"
                           zFract="0.50995499"/>
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                           id="a33"
                           x3="6.19976"
                           xFract="0.72172893"
                           y3="6.69802"
                           yFract="0.77973258"
                           z3="2.09046"
                           zFract="0.24335546"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.41352"
                           xFract="0.51378845"
                           y3="3.98613"
                           yFract="0.46403496"
                           z3="8.25225"
                           zFract="0.96066422"/>
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                           id="a35"
                           x3="3.80914"
                           xFract="0.44343113"
                           y3="8.57057"
                           yFract="0.99772061"
                           z3="4.17657"
                           zFract="0.48620453"/>
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                           id="a36"
                           x3="8.13522"
                           xFract="0.94704048"
                           y3="4.66429"
                           yFract="0.54298119"
                           z3="4.10026"
                           zFract="0.4773211"/>
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                           id="a37"
                           x3="4.1393"
                           xFract="0.48186584"
                           y3="0.31858"
                           yFract="0.03708666"
                           z3="0.42507"
                           zFract="0.04948342"/>
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                           id="a38"
                           x3="6.24277"
                           xFract="0.72673583"
                           y3="1.66313"
                           yFract="0.19360895"
                           z3="1.95392"
                           zFract="0.22746051"/>
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                           id="a39"
                           x3="6.2225"
                           xFract="0.72437615"
                           y3="6.87025"
                           yFract="0.79978228"
                           z3="6.85536"
                           zFract="0.7980489"/>
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                           id="a40"
                           x3="1.85091"
                           xFract="0.21546887"
                           y3="6.61506"
                           yFract="0.770075"
                           z3="7.45866"
                           zFract="0.8682805"/>
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                           x3="7.52761"
                           xFract="0.87630714"
                           y3="4.07601"
                           yFract="0.4744981"
                           z3="7.70081"
                           zFract="0.89646977"/>
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                           xFract="0.29539879"
                           y3="5.76223"
                           yFract="0.67079502"
                           z3="2.18333"
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                           id="a43"
                           x3="0.52856"
                           xFract="0.06153094"
                           y3="8.04571"
                           yFract="0.9366204"
                           z3="4.25124"
                           zFract="0.49489705"/>
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                           id="a44"
                           x3="2.02547"
                           xFract="0.23578982"
                           y3="2.73746"
                           yFract="0.31867429"
                           z3="6.29422"
                           zFract="0.73272525"/>
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                           xFract="0.03706804"
                           y3="0.02761"
                           yFract="0.00321415"
                           z3="0.08599"
                           zFract="0.0100103"/>
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                           x3="1.55867"
                           xFract="0.18144851"
                           y3="2.19642"
                           yFract="0.25569052"
                           z3="1.29682"
                           zFract="0.15096593"/>
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                           x3="6.7932"
                           xFract="0.79081271"
                           y3="1.66985"
                           yFract="0.19439124"
                           z3="5.06047"
                           zFract="0.58910145"/>
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                           x3="4.89219"
                           xFract="0.56951157"
                           y3="4.40145"
                           yFract="0.51238335"
                           z3="4.5628"
                           zFract="0.53116649"/>
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                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1O3O0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s22s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68092"
                           xFract="0.19567993"
                           y3="2.6168"
                           yFract="0.30462797"
                           z3="3.11534"
                           zFract="0.3626642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.72963"
                           xFract="0.66699997"
                           y3="5.26163"
                           yFract="0.61251897"
                           z3="3.20504"
                           zFract="0.3731064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24974"
                           xFract="0.84395962"
                           y3="5.42705"
                           yFract="0.63177591"
                           z3="0.98456"
                           zFract="0.11461499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.99166"
                           xFract="0.81391591"
                           y3="2.95197"
                           yFract="0.34364591"
                           z3="3.15837"
                           zFract="0.36767343"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.31085"
                           xFract="0.73466119"
                           y3="3.35702"
                           yFract="0.39079875"
                           z3="0.70516"
                           zFract="0.08208937"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96305"
                           xFract="0.92699775"
                           y3="1.16685"
                           yFract="0.13583581"
                           z3="1.36524"
                           zFract="0.15893086"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7234"
                           xFract="0.66627472"
                           y3="0.54052"
                           yFract="0.06292323"
                           z3="4.07767"
                           zFract="0.47469135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.59114"
                           xFract="0.65087802"
                           y3="8.30633"
                           yFract="0.9669598"
                           z3="1.25544"
                           zFract="0.14614878"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13702"
                           xFract="0.94725002"
                           y3="6.99674"
                           yFract="0.81450729"
                           z3="2.8906"
                           zFract="0.33650168"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05878"
                           xFract="0.35607992"
                           y3="7.49366"
                           yFract="0.87235494"
                           z3="8.44396"
                           zFract="0.98298164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95643"
                           xFract="0.22775271"
                           y3="7.28145"
                           yFract="0.84765106"
                           z3="5.57458"
                           zFract="0.64895023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12307"
                           xFract="0.36356407"
                           y3="4.19996"
                           yFract="0.48892742"
                           z3="3.80396"
                           zFract="0.44282811"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.42263"
                           xFract="0.04919937"
                           y3="5.36714"
                           yFract="0.62480164"
                           z3="7.43768"
                           zFract="0.86583817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.74908"
                           xFract="0.78567659"
                           y3="2.76758"
                           yFract="0.32218063"
                           z3="6.52746"
                           zFract="0.75987728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.36598"
                           xFract="0.50825421"
                           y3="3.00285"
                           yFract="0.34956897"
                           z3="6.01448"
                           zFract="0.70016005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.90579"
                           xFract="0.33826998"
                           y3="7.22254"
                           yFract="0.84079321"
                           z3="3.14725"
                           zFract="0.36637892"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.18153"
                           xFract="0.13754474"
                           y3="6.93204"
                           yFract="0.80697541"
                           z3="1.14791"
                           zFract="0.13363096"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38903"
                           xFract="0.39452511"
                           y3="3.89766"
                           yFract="0.45373595"
                           z3="1.59162"
                           zFract="0.1852843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.09231"
                           xFract="0.12715843"
                           y3="5.41148"
                           yFract="0.62996337"
                           z3="3.22065"
                           zFract="0.37492359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.03441"
                           xFract="0.58606775"
                           y3="5.87509"
                           yFract="0.68393332"
                           z3="8.28721"
                           zFract="0.964734"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80542"
                           xFract="0.79223527"
                           y3="5.79327"
                           yFract="0.67440846"
                           z3="5.21214"
                           zFract="0.60675772"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70482"
                           xFract="0.31487458"
                           y3="4.40266"
                           yFract="0.51252421"
                           z3="7.53402"
                           zFract="0.87705334"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.60247"
                           xFract="0.07013498"
                           y3="3.68409"
                           yFract="0.42887375"
                           z3="5.48914"
                           zFract="0.63900396"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34379"
                           xFract="0.38925862"
                           y3="0.92635"
                           yFract="0.10783863"
                           z3="5.69296"
                           zFract="0.66273113"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29428"
                           xFract="0.15067024"
                           y3="1.29075"
                           yFract="0.1502593"
                           z3="7.48361"
                           zFract="0.87118499"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.78279"
                           xFract="0.55677606"
                           y3="7.77118"
                           yFract="0.90466171"
                           z3="5.58838"
                           zFract="0.65055672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5930"
                           xFract="0.88391934"
                           y3="7.52017"
                           yFract="0.87544103"
                           z3="7.85255"
                           zFract="0.91413418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60811"
                           xFract="0.53644114"
                           y3="2.72619"
                           yFract="0.31736232"
                           z3="3.38448"
                           zFract="0.39399544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.32857"
                           xFract="0.03824962"
                           y3="3.32024"
                           yFract="0.3865171"
                           z3="0.43601"
                           zFract="0.05075697"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52737"
                           xFract="0.4106296"
                           y3="1.49572"
                           yFract="0.17412035"
                           z3="1.47457"
                           zFract="0.17165823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80388"
                           xFract="0.55923119"
                           y3="1.40012"
                           yFract="0.16299133"
                           z3="7.45069"
                           zFract="0.8673527"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.18703"
                           xFract="0.02177261"
                           y3="1.14141"
                           yFract="0.13287428"
                           z3="4.38389"
                           zFract="0.51033915"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.19241"
                           xFract="0.7208733"
                           y3="6.70022"
                           yFract="0.77998868"
                           z3="2.09223"
                           zFract="0.24356151"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.41179"
                           xFract="0.51358706"
                           y3="3.98045"
                           yFract="0.46337373"
                           z3="8.24052"
                           zFract="0.9592987"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.81882"
                           xFract="0.444558"
                           y3="8.57139"
                           yFract="0.99781607"
                           z3="4.17361"
                           zFract="0.48585995"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13276"
                           xFract="0.9467541"
                           y3="4.66566"
                           yFract="0.54314067"
                           z3="4.0975"
                           zFract="0.4769998"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.15572"
                           xFract="0.48377733"
                           y3="0.33255"
                           yFract="0.03871294"
                           z3="0.42843"
                           zFract="0.04987456"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.23259"
                           xFract="0.72555075"
                           y3="1.65509"
                           yFract="0.192673"
                           z3="1.96451"
                           zFract="0.22869332"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.22648"
                           xFract="0.72483947"
                           y3="6.87072"
                           yFract="0.799837"
                           z3="6.85836"
                           zFract="0.79839814"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.8483"
                           xFract="0.21516504"
                           y3="6.60932"
                           yFract="0.7694068"
                           z3="7.45807"
                           zFract="0.86821182"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.52397"
                           xFract="0.8758834"
                           y3="4.06719"
                           yFract="0.47347134"
                           z3="7.70385"
                           zFract="0.89682366"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.53871"
                           xFract="0.29553732"
                           y3="5.76927"
                           yFract="0.67161456"
                           z3="2.18906"
                           zFract="0.25483373"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52585"
                           xFract="0.06121546"
                           y3="8.03409"
                           yFract="0.93526769"
                           z3="4.26089"
                           zFract="0.49602043"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.01314"
                           xFract="0.23435446"
                           y3="2.7470"
                           yFract="0.31978486"
                           z3="6.29466"
                           zFract="0.73277647"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.3168"
                           xFract="0.03687945"
                           y3="0.0395"
                           yFract="0.00459829"
                           z3="0.08891"
                           zFract="0.01035023"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.55707"
                           xFract="0.18126225"
                           y3="2.18434"
                           yFract="0.25428426"
                           z3="1.29819"
                           zFract="0.15112541"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.79095"
                           xFract="0.79055078"
                           y3="1.67326"
                           yFract="0.19478821"
                           z3="5.04846"
                           zFract="0.58770334"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.90386"
                           xFract="0.57087011"
                           y3="4.39968"
                           yFract="0.5121773"
                           z3="4.56107"
                           zFract="0.5309651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.68002"
                           xFract="0.19557516"
                           y3="2.61933"
                           yFract="0.30492249"
                           z3="3.10779"
                           zFract="0.36178529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.72697"
                           xFract="0.66669032"
                           y3="5.26115"
                           yFract="0.61246309"
                           z3="3.20387"
                           zFract="0.37297019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24811"
                           xFract="0.84376987"
                           y3="5.42238"
                           yFract="0.63123226"
                           z3="0.98595"
                           zFract="0.1147768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98987"
                           xFract="0.81370753"
                           y3="2.9497"
                           yFract="0.34338165"
                           z3="3.16181"
                           zFract="0.36807389"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30982"
                           xFract="0.73454128"
                           y3="3.35592"
                           yFract="0.3906707"
                           z3="0.71532"
                           zFract="0.08327212"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.96086"
                           xFract="0.92674281"
                           y3="1.17069"
                           yFract="0.13628283"
                           z3="1.35892"
                           zFract="0.15819514"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.72677"
                           xFract="0.66666703"
                           y3="0.53523"
                           yFract="0.06230741"
                           z3="4.07927"
                           zFract="0.47487761"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.5952"
                           xFract="0.65135065"
                           y3="8.30523"
                           yFract="0.96683175"
                           z3="1.25974"
                           zFract="0.14664936"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13827"
                           xFract="0.94739553"
                           y3="6.98581"
                           yFract="0.8132349"
                           z3="2.88838"
                           zFract="0.33624324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05913"
                           xFract="0.35612066"
                           y3="7.50401"
                           yFract="0.87355981"
                           z3="8.44322"
                           zFract="0.98289549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95927"
                           xFract="0.22808332"
                           y3="7.28887"
                           yFract="0.84851484"
                           z3="5.57645"
                           zFract="0.64916792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12519"
                           xFract="0.36381086"
                           y3="4.2003"
                           yFract="0.488967"
                           z3="3.80305"
                           zFract="0.44272217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.4183"
                           xFract="0.04869531"
                           y3="5.36907"
                           yFract="0.62502632"
                           z3="7.44189"
                           zFract="0.86632827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.75661"
                           xFract="0.78655318"
                           y3="2.75717"
                           yFract="0.32096877"
                           z3="6.52962"
                           zFract="0.76012873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.36282"
                           xFract="0.50788634"
                           y3="2.99939"
                           yFract="0.34916619"
                           z3="6.01533"
                           zFract="0.700259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9074"
                           xFract="0.33845741"
                           y3="7.22376"
                           yFract="0.84093523"
                           z3="3.14664"
                           zFract="0.36630791"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.18611"
                           xFract="0.13807791"
                           y3="6.93011"
                           yFract="0.80675073"
                           z3="1.15277"
                           zFract="0.13419672"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38519"
                           xFract="0.39407809"
                           y3="3.89532"
                           yFract="0.45346355"
                           z3="1.59178"
                           zFract="0.18530293"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.10189"
                           xFract="0.12827366"
                           y3="5.41097"
                           yFract="0.629904"
                           z3="3.21863"
                           zFract="0.37468844"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.03782"
                           xFract="0.58646471"
                           y3="5.88133"
                           yFract="0.68465973"
                           z3="8.28018"
                           zFract="0.96391562"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80417"
                           xFract="0.79208975"
                           y3="5.7932"
                           yFract="0.67440031"
                           z3="5.21542"
                           zFract="0.60713955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.70181"
                           xFract="0.31452418"
                           y3="4.40837"
                           yFract="0.51318893"
                           z3="7.54042"
                           zFract="0.87779838"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.59308"
                           xFract="0.06904187"
                           y3="3.69029"
                           yFract="0.42959551"
                           z3="5.48829"
                           zFract="0.638905"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34306"
                           xFract="0.38917363"
                           y3="0.92275"
                           yFract="0.10741954"
                           z3="5.69248"
                           zFract="0.66267525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2928"
                           xFract="0.15049795"
                           y3="1.28943"
                           yFract="0.15010564"
                           z3="7.47571"
                           zFract="0.87026533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.77074"
                           xFract="0.55537329"
                           y3="7.7592"
                           yFract="0.90326709"
                           z3="5.58428"
                           zFract="0.65007943"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59353"
                           xFract="0.88398104"
                           y3="7.52528"
                           yFract="0.8760359"
                           z3="7.85613"
                           zFract="0.91455094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60773"
                           xFract="0.5363969"
                           y3="2.73665"
                           yFract="0.31857999"
                           z3="3.37991"
                           zFract="0.39346343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.33421"
                           xFract="0.03890619"
                           y3="3.32334"
                           yFract="0.38687798"
                           z3="0.43215"
                           zFract="0.05030762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52736"
                           xFract="0.41062844"
                           y3="1.49865"
                           yFract="0.17446144"
                           z3="1.47449"
                           zFract="0.17164892"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80224"
                           xFract="0.55904028"
                           y3="1.40265"
                           yFract="0.16328585"
                           z3="7.44762"
                           zFract="0.86699531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.19261"
                           xFract="0.02242219"
                           y3="1.13497"
                           yFract="0.13212458"
                           z3="4.3873"
                           zFract="0.51073612"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.18592"
                           xFract="0.72011779"
                           y3="6.70222"
                           yFract="0.78022151"
                           z3="2.09411"
                           zFract="0.24378037"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.41019"
                           xFract="0.5134008"
                           y3="3.97496"
                           yFract="0.46273463"
                           z3="8.22935"
                           zFract="0.95799838"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.82849"
                           xFract="0.44568371"
                           y3="8.57163"
                           yFract="0.99784401"
                           z3="4.16976"
                           zFract="0.48541176"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.13016"
                           xFract="0.94645143"
                           y3="4.66683"
                           yFract="0.54327688"
                           z3="4.0952"
                           zFract="0.47673206"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.17226"
                           xFract="0.4857028"
                           y3="0.3454"
                           yFract="0.04020884"
                           z3="0.42967"
                           zFract="0.05001892"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.22232"
                           xFract="0.7243552"
                           y3="1.64722"
                           yFract="0.19175683"
                           z3="1.97504"
                           zFract="0.22991914"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.22944"
                           xFract="0.72518405"
                           y3="6.87086"
                           yFract="0.7998533"
                           z3="6.86058"
                           zFract="0.79865658"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84553"
                           xFract="0.21484257"
                           y3="6.60285"
                           yFract="0.76865361"
                           z3="7.45669"
                           zFract="0.86805117"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5207"
                           xFract="0.87550273"
                           y3="4.05849"
                           yFract="0.47245856"
                           z3="7.70737"
                           zFract="0.89723343"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.53986"
                           xFract="0.2956712"
                           y3="5.77601"
                           yFract="0.67239918"
                           z3="2.19381"
                           zFract="0.25538668"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52373"
                           xFract="0.06096867"
                           y3="8.02108"
                           yFract="0.93375316"
                           z3="4.27041"
                           zFract="0.49712867"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.00096"
                           xFract="0.23293655"
                           y3="2.7561"
                           yFract="0.32084421"
                           z3="6.2957"
                           zFract="0.73289754"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.31525"
                           xFract="0.03669901"
                           y3="0.05115"
                           yFract="0.00595449"
                           z3="0.09186"
                           zFract="0.01069364"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.55565"
                           xFract="0.18109695"
                           y3="2.17243"
                           yFract="0.25289779"
                           z3="1.29957"
                           zFract="0.15128606"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.78959"
                           xFract="0.79039246"
                           y3="1.67693"
                           yFract="0.19521544"
                           z3="5.03634"
                           zFract="0.58629242"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.91525"
                           xFract="0.57219604"
                           y3="4.39754"
                           yFract="0.51192818"
                           z3="4.56002"
                           zFract="0.53084287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67902"
                           xFract="0.19545875"
                           y3="2.62178"
                           yFract="0.3052077"
                           z3="3.10027"
                           zFract="0.36090987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.72424"
                           xFract="0.66637251"
                           y3="5.26078"
                           yFract="0.61242002"
                           z3="3.20251"
                           zFract="0.37281187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24657"
                           xFract="0.8435906"
                           y3="5.41789"
                           yFract="0.63070957"
                           z3="0.98733"
                           zFract="0.11493745"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98832"
                           xFract="0.8135271"
                           y3="2.94756"
                           yFract="0.34313253"
                           z3="3.16532"
                           zFract="0.36848249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30866"
                           xFract="0.73440624"
                           y3="3.35465"
                           yFract="0.39052285"
                           z3="0.72544"
                           zFract="0.08445021"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.9587"
                           xFract="0.92649136"
                           y3="1.17444"
                           yFract="0.13671938"
                           z3="1.35257"
                           zFract="0.15745592"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73011"
                           xFract="0.66705585"
                           y3="0.53002"
                           yFract="0.0617009"
                           z3="4.08072"
                           zFract="0.4750464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.59947"
                           xFract="0.65184774"
                           y3="8.30392"
                           yFract="0.96667925"
                           z3="1.26418"
                           zFract="0.14716623"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13926"
                           xFract="0.94751078"
                           y3="6.97516"
                           yFract="0.81199511"
                           z3="2.88625"
                           zFract="0.33599529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.05968"
                           xFract="0.35618469"
                           y3="7.51449"
                           yFract="0.87477981"
                           z3="8.44241"
                           zFract="0.9828012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96194"
                           xFract="0.22839414"
                           y3="7.29627"
                           yFract="0.84937629"
                           z3="5.57836"
                           zFract="0.64939027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12713"
                           xFract="0.36403671"
                           y3="4.20102"
                           yFract="0.48905082"
                           z3="3.80249"
                           zFract="0.44265698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.41389"
                           xFract="0.04818193"
                           y3="5.37098"
                           yFract="0.62524867"
                           z3="7.44614"
                           zFract="0.86682302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.76421"
                           xFract="0.78743791"
                           y3="2.74677"
                           yFract="0.31975808"
                           z3="6.53179"
                           zFract="0.76038134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.35967"
                           xFract="0.50751964"
                           y3="2.99625"
                           yFract="0.34880065"
                           z3="6.01605"
                           zFract="0.70034281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9092"
                           xFract="0.33866695"
                           y3="7.22522"
                           yFract="0.84110519"
                           z3="3.14621"
                           zFract="0.36625785"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.19059"
                           xFract="0.13859944"
                           y3="6.92824"
                           yFract="0.80653304"
                           z3="1.15753"
                           zFract="0.13475084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.38142"
                           xFract="0.39363921"
                           y3="3.89305"
                           yFract="0.45319929"
                           z3="1.59165"
                           zFract="0.18528779"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.11131"
                           xFract="0.12937026"
                           y3="5.41013"
                           yFract="0.62980621"
                           z3="3.21675"
                           zFract="0.37446958"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.04128"
                           xFract="0.5868675"
                           y3="5.8875"
                           yFract="0.685378"
                           z3="8.27302"
                           zFract="0.9630821"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80303"
                           xFract="0.79195704"
                           y3="5.79317"
                           yFract="0.67439682"
                           z3="5.21888"
                           zFract="0.60754234"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69873"
                           xFract="0.31416563"
                           y3="4.41408"
                           yFract="0.51385364"
                           z3="7.54677"
                           zFract="0.8785376"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.58376"
                           xFract="0.0679569"
                           y3="3.69647"
                           yFract="0.43031494"
                           z3="5.48722"
                           zFract="0.63878044"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34197"
                           xFract="0.38904674"
                           y3="0.91935"
                           yFract="0.10702374"
                           z3="5.69205"
                           zFract="0.6626252"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.29129"
                           xFract="0.15032217"
                           y3="1.28813"
                           yFract="0.1499543"
                           z3="7.46781"
                           zFract="0.86934568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.75892"
                           xFract="0.55399729"
                           y3="7.74688"
                           yFract="0.90183288"
                           z3="5.58048"
                           zFract="0.64963706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59413"
                           xFract="0.88405089"
                           y3="7.53052"
                           yFract="0.8766459"
                           z3="7.85974"
                           zFract="0.91497119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60753"
                           xFract="0.53637362"
                           y3="2.74681"
                           yFract="0.31976274"
                           z3="3.37527"
                           zFract="0.39292328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.33981"
                           xFract="0.0395581"
                           y3="3.32646"
                           yFract="0.38724119"
                           z3="0.42823"
                           zFract="0.04985128"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52697"
                           xFract="0.41058304"
                           y3="1.50199"
                           yFract="0.17485026"
                           z3="1.47476"
                           zFract="0.17168035"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80068"
                           xFract="0.55885868"
                           y3="1.40501"
                           yFract="0.16356058"
                           z3="7.4448"
                           zFract="0.86666703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.1980"
                           xFract="0.02304965"
                           y3="1.1288"
                           yFract="0.13140632"
                           z3="4.39079"
                           zFract="0.5111424"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.18029"
                           xFract="0.71946238"
                           y3="6.70401"
                           yFract="0.78042989"
                           z3="2.09609"
                           zFract="0.24401087"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40873"
                           xFract="0.51323084"
                           y3="3.96969"
                           yFract="0.46212114"
                           z3="8.21871"
                           zFract="0.95675975"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.83812"
                           xFract="0.44680476"
                           y3="8.57132"
                           yFract="0.99780792"
                           z3="4.1650"
                           zFract="0.48485764"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12745"
                           xFract="0.94613595"
                           y3="4.66781"
                           yFract="0.54339096"
                           z3="4.09334"
                           zFract="0.47651553"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.18889"
                           xFract="0.48763873"
                           y3="0.3571"
                           yFract="0.04157087"
                           z3="0.42872"
                           zFract="0.04990832"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.21201"
                           xFract="0.72315499"
                           y3="1.6395"
                           yFract="0.19085813"
                           z3="1.9855"
                           zFract="0.23113682"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.2314"
                           xFract="0.72541222"
                           y3="6.87066"
                           yFract="0.79983001"
                           z3="6.86202"
                           zFract="0.79882421"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84269"
                           xFract="0.21451196"
                           y3="6.59574"
                           yFract="0.76782592"
                           z3="7.45459"
                           zFract="0.8678067"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51782"
                           xFract="0.87516746"
                           y3="4.04992"
                           yFract="0.4714609"
                           z3="7.71138"
                           zFract="0.89770024"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.54104"
                           xFract="0.29580856"
                           y3="5.78237"
                           yFract="0.67313956"
                           z3="2.1975"
                           zFract="0.25581625"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52218"
                           xFract="0.06078823"
                           y3="8.00673"
                           yFract="0.93208265"
                           z3="4.27982"
                           zFract="0.49822411"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.98894"
                           xFract="0.23153728"
                           y3="2.76477"
                           yFract="0.32185351"
                           z3="6.29732"
                           zFract="0.73308613"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.31378"
                           xFract="0.03652788"
                           y3="0.06252"
                           yFract="0.0072781"
                           z3="0.09481"
                           zFract="0.01103706"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5544"
                           xFract="0.18095143"
                           y3="2.16069"
                           yFract="0.25153111"
                           z3="1.30091"
                           zFract="0.15144205"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.78915"
                           xFract="0.79034124"
                           y3="1.6809"
                           yFract="0.1956776"
                           z3="5.02414"
                           zFract="0.58487219"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.92631"
                           xFract="0.57348356"
                           y3="4.39501"
                           yFract="0.51163366"
                           z3="4.55969"
                           zFract="0.53080445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67793"
                           xFract="0.19533186"
                           y3="2.62414"
                           yFract="0.30548243"
                           z3="3.09277"
                           zFract="0.36003678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.72146"
                           xFract="0.66604888"
                           y3="5.26051"
                           yFract="0.61238859"
                           z3="3.20093"
                           zFract="0.37262794"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24511"
                           xFract="0.84342064"
                           y3="5.41358"
                           yFract="0.63020783"
                           z3="0.98869"
                           zFract="0.11509577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98699"
                           xFract="0.81337227"
                           y3="2.94554"
                           yFract="0.34289738"
                           z3="3.1689"
                           zFract="0.36889925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30738"
                           xFract="0.73425724"
                           y3="3.3532"
                           yFract="0.39035406"
                           z3="0.73553"
                           zFract="0.08562481"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.95655"
                           xFract="0.92624107"
                           y3="1.17812"
                           yFract="0.13714778"
                           z3="1.34621"
                           zFract="0.15671554"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73342"
                           xFract="0.66744118"
                           y3="0.52486"
                           yFract="0.06110021"
                           z3="4.08202"
                           zFract="0.47519774"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.60396"
                           xFract="0.65237043"
                           y3="8.30238"
                           yFract="0.96649997"
                           z3="1.26875"
                           zFract="0.14769823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13998"
                           xFract="0.9475946"
                           y3="6.96478"
                           yFract="0.81078675"
                           z3="2.88421"
                           zFract="0.33575781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06041"
                           xFract="0.35626967"
                           y3="7.52511"
                           yFract="0.87601611"
                           z3="8.44152"
                           zFract="0.98269759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96446"
                           xFract="0.2286875"
                           y3="7.30368"
                           yFract="0.85023891"
                           z3="5.5803"
                           zFract="0.64961611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12889"
                           xFract="0.36424159"
                           y3="4.20213"
                           yFract="0.48918003"
                           z3="3.80229"
                           zFract="0.4426337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.40939"
                           xFract="0.04765807"
                           y3="5.37288"
                           yFract="0.62546985"
                           z3="7.45043"
                           zFract="0.86732243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.77186"
                           xFract="0.78832847"
                           y3="2.73636"
                           yFract="0.31854623"
                           z3="6.53395"
                           zFract="0.76063279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.35652"
                           xFract="0.50715294"
                           y3="2.99343"
                           yFract="0.34847237"
                           z3="6.01663"
                           zFract="0.70041033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9112"
                           xFract="0.33889978"
                           y3="7.22695"
                           yFract="0.84130659"
                           z3="3.14597"
                           zFract="0.36622991"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.19498"
                           xFract="0.13911049"
                           y3="6.92642"
                           yFract="0.80632117"
                           z3="1.16219"
                           zFract="0.13529333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3777"
                           xFract="0.39320616"
                           y3="3.89086"
                           yFract="0.45294435"
                           z3="1.59123"
                           zFract="0.1852389"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.12054"
                           xFract="0.13044475"
                           y3="5.40895"
                           yFract="0.62966885"
                           z3="3.21504"
                           zFract="0.37427052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0448"
                           xFract="0.58727727"
                           y3="5.89358"
                           yFract="0.68608579"
                           z3="8.26573"
                           zFract="0.96223346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.8020"
                           xFract="0.79183714"
                           y3="5.79317"
                           yFract="0.67439682"
                           z3="5.22254"
                           zFract="0.60796841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69557"
                           xFract="0.31379777"
                           y3="4.41979"
                           yFract="0.51451836"
                           z3="7.55309"
                           zFract="0.87927333"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.57448"
                           xFract="0.06687659"
                           y3="3.70263"
                           yFract="0.43103204"
                           z3="5.48593"
                           zFract="0.63863027"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.34052"
                           xFract="0.38887795"
                           y3="0.91614"
                           yFract="0.10665006"
                           z3="5.69165"
                           zFract="0.66257863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28978"
                           xFract="0.15014638"
                           y3="1.28686"
                           yFract="0.14980646"
                           z3="7.4599"
                           zFract="0.86842485"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.74732"
                           xFract="0.55264691"
                           y3="7.73421"
                           yFract="0.90035794"
                           z3="5.57698"
                           zFract="0.64922962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59482"
                           xFract="0.88413122"
                           y3="7.53591"
                           yFract="0.87727336"
                           z3="7.86338"
                           zFract="0.91539493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60753"
                           xFract="0.53637362"
                           y3="2.75668"
                           yFract="0.32091173"
                           z3="3.37054"
                           zFract="0.39237265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.34537"
                           xFract="0.04020535"
                           y3="3.32961"
                           yFract="0.38760789"
                           z3="0.42425"
                           zFract="0.04938796"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52621"
                           xFract="0.41049457"
                           y3="1.50572"
                           yFract="0.17528448"
                           z3="1.47538"
                           zFract="0.17175253"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79922"
                           xFract="0.55868871"
                           y3="1.4072"
                           yFract="0.16381553"
                           z3="7.44224"
                           zFract="0.86636901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.20322"
                           xFract="0.02365733"
                           y3="1.12287"
                           yFract="0.13071599"
                           z3="4.39439"
                           zFract="0.51156148"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.17556"
                           xFract="0.71891175"
                           y3="6.70553"
                           yFract="0.78060683"
                           z3="2.09818"
                           zFract="0.24425417"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40743"
                           xFract="0.5130795"
                           y3="3.96465"
                           yFract="0.46153442"
                           z3="8.2086"
                           zFract="0.95558282"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.84767"
                           xFract="0.44791649"
                           y3="8.57049"
                           yFract="0.9977113"
                           z3="4.15932"
                           zFract="0.48419642"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12465"
                           xFract="0.94581"
                           y3="4.66862"
                           yFract="0.54348525"
                           z3="4.09189"
                           zFract="0.47634673"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.20556"
                           xFract="0.48957933"
                           y3="0.36767"
                           yFract="0.04280135"
                           z3="0.4256"
                           zFract="0.04954512"/>
                     <atom elementType="O"
                           id="a38"
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                           xFract="0.72195477"
                           y3="1.63195"
                           yFract="0.18997921"
                           z3="1.9959"
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                           zFract="0.79890337"/>
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                           y3="6.58805"
                           yFract="0.7669307"
                           z3="7.45184"
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                           x3="7.51533"
                           xFract="0.87487759"
                           y3="4.0415"
                           yFract="0.47048071"
                           z3="7.71589"
                           zFract="0.89822526"/>
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                           x3="2.54231"
                           xFract="0.29595641"
                           y3="5.78832"
                           yFract="0.67383222"
                           z3="2.20004"
                           zFract="0.25611193"/>
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                           x3="0.52115"
                           xFract="0.06066832"
                           y3="7.99113"
                           yFract="0.93026661"
                           z3="4.28911"
                           zFract="0.49930558"/>
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                           x3="1.97708"
                           xFract="0.23015663"
                           y3="2.77302"
                           yFract="0.32281391"
                           z3="6.29954"
                           zFract="0.73334456"/>
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                           x3="0.3124"
                           xFract="0.03636723"
                           y3="0.07354"
                           yFract="0.00856097"
                           z3="0.0977"
                           zFract="0.01137349"/>
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                           x3="1.55329"
                           xFract="0.18082222"
                           y3="2.14915"
                           yFract="0.25018771"
                           z3="1.30221"
                           zFract="0.15159339"/>
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                           x3="6.78965"
                           xFract="0.79039944"
                           y3="1.6852"
                           yFract="0.19617817"
                           z3="5.01189"
                           zFract="0.58344614"/>
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                           id="a48"
                           x3="4.93701"
                           xFract="0.57472918"
                           y3="4.39207"
                           yFract="0.5112914"
                           z3="4.56011"
                           zFract="0.53085334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67674"
                           xFract="0.19519333"
                           y3="2.62643"
                           yFract="0.30574902"
                           z3="3.0853"
                           zFract="0.35916717"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.71862"
                           xFract="0.66571827"
                           y3="5.26037"
                           yFract="0.61237229"
                           z3="3.19915"
                           zFract="0.37242073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24374"
                           xFract="0.84326115"
                           y3="5.40943"
                           yFract="0.62972472"
                           z3="0.99006"
                           zFract="0.11525526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98589"
                           xFract="0.81324421"
                           y3="2.94363"
                           yFract="0.34267503"
                           z3="3.17256"
                           zFract="0.36932532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30596"
                           xFract="0.73409193"
                           y3="3.35159"
                           yFract="0.39016663"
                           z3="0.74559"
                           zFract="0.08679592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.95441"
                           xFract="0.92599195"
                           y3="1.18174"
                           yFract="0.13756919"
                           z3="1.33982"
                           zFract="0.15597166"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73669"
                           xFract="0.66782184"
                           y3="0.51976"
                           yFract="0.06050651"
                           z3="4.08318"
                           zFract="0.47533278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.60867"
                           xFract="0.65291873"
                           y3="8.30064"
                           yFract="0.96629741"
                           z3="1.27346"
                           zFract="0.14824653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.14044"
                           xFract="0.94764815"
                           y3="6.95466"
                           yFract="0.80960865"
                           z3="2.88224"
                           zFract="0.33552847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06132"
                           xFract="0.35637561"
                           y3="7.53586"
                           yFract="0.87726754"
                           z3="8.44054"
                           zFract="0.98258351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96682"
                           xFract="0.22896223"
                           y3="7.31109"
                           yFract="0.85110153"
                           z3="5.58229"
                           zFract="0.64984777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13047"
                           xFract="0.36442552"
                           y3="4.20362"
                           yFract="0.48935349"
                           z3="3.80247"
                           zFract="0.44265465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.40479"
                           xFract="0.04712257"
                           y3="5.37475"
                           yFract="0.62568754"
                           z3="7.45475"
                           zFract="0.86782533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.77958"
                           xFract="0.78922717"
                           y3="2.72595"
                           yFract="0.31733438"
                           z3="6.53611"
                           zFract="0.76088424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.35337"
                           xFract="0.50678625"
                           y3="2.99094"
                           yFract="0.3481825"
                           z3="6.01708"
                           zFract="0.70046272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91339"
                           xFract="0.33915472"
                           y3="7.22895"
                           yFract="0.84153941"
                           z3="3.14593"
                           zFract="0.36622526"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.19927"
                           xFract="0.1396099"
                           y3="6.92465"
                           yFract="0.80611512"
                           z3="1.16674"
                           zFract="0.135823"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37403"
                           xFract="0.39277893"
                           y3="3.88875"
                           yFract="0.45269872"
                           z3="1.59052"
                           zFract="0.18515625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.12959"
                           xFract="0.13149828"
                           y3="5.40743"
                           yFract="0.6294919"
                           z3="3.2135"
                           zFract="0.37409124"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.04837"
                           xFract="0.58769286"
                           y3="5.89958"
                           yFract="0.68678426"
                           z3="8.2583"
                           zFract="0.96136851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80107"
                           xFract="0.79172887"
                           y3="5.79321"
                           yFract="0.67440147"
                           z3="5.22638"
                           zFract="0.60841543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.69233"
                           xFract="0.31342059"
                           y3="4.42551"
                           yFract="0.51518424"
                           z3="7.55936"
                           zFract="0.88000323"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.56525"
                           xFract="0.06580211"
                           y3="3.70877"
                           yFract="0.43174681"
                           z3="5.48441"
                           zFract="0.63845332"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33872"
                           xFract="0.3886684"
                           y3="0.91312"
                           yFract="0.10629849"
                           z3="5.69128"
                           zFract="0.66253556"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28824"
                           xFract="0.14996711"
                           y3="1.2856"
                           yFract="0.14965978"
                           z3="7.45198"
                           zFract="0.86750287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.73592"
                           xFract="0.55131981"
                           y3="7.72118"
                           yFract="0.89884109"
                           z3="5.57378"
                           zFract="0.6488571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59558"
                           xFract="0.88421969"
                           y3="7.54143"
                           yFract="0.87791596"
                           z3="7.86705"
                           zFract="0.91582216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60775"
                           xFract="0.53639923"
                           y3="2.76625"
                           yFract="0.3220258"
                           z3="3.36574"
                           zFract="0.39181387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.3509"
                           xFract="0.04084911"
                           y3="3.33278"
                           yFract="0.38797691"
                           z3="0.42023"
                           zFract="0.04891998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52507"
                           xFract="0.41036186"
                           y3="1.50984"
                           yFract="0.1757641"
                           z3="1.47633"
                           zFract="0.17186312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79784"
                           xFract="0.55852806"
                           y3="1.4092"
                           yFract="0.16404835"
                           z3="7.43991"
                           zFract="0.86609777"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.20826"
                           xFract="0.02424405"
                           y3="1.11717"
                           yFract="0.13005244"
                           z3="4.39807"
                           zFract="0.51198988"/>
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                           id="a33"
                           x3="6.17172"
                           xFract="0.71846473"
                           y3="6.70677"
                           yFract="0.78075118"
                           z3="2.10037"
                           zFract="0.24450911"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40629"
                           xFract="0.51294679"
                           y3="3.95983"
                           yFract="0.46097331"
                           z3="8.19901"
                           zFract="0.95446642"/>
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                           id="a35"
                           x3="3.85711"
                           xFract="0.44901543"
                           y3="8.56915"
                           yFract="0.99755531"
                           z3="4.15273"
                           zFract="0.48342926"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.12178"
                           xFract="0.94547589"
                           y3="4.66928"
                           yFract="0.54356209"
                           z3="4.09085"
                           zFract="0.47622566"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.22222"
                           xFract="0.49151876"
                           y3="0.37713"
                           yFract="0.04390261"
                           z3="0.42032"
                           zFract="0.04893046"/>
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                           id="a38"
                           x3="6.19144"
                           xFract="0.72076038"
                           y3="1.62456"
                           yFract="0.18911893"
                           z3="2.00623"
                           zFract="0.23355005"/>
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                           id="a39"
                           x3="6.23236"
                           xFract="0.72552398"
                           y3="6.86929"
                           yFract="0.79967053"
                           z3="6.86264"
                           zFract="0.79889639"/>
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                           id="a40"
                           x3="1.8371"
                           xFract="0.21386122"
                           y3="6.57985"
                           yFract="0.76597612"
                           z3="7.4485"
                           zFract="0.86709775"/>
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                           x3="7.51323"
                           xFract="0.87463313"
                           y3="4.03321"
                           yFract="0.46951565"
                           z3="7.72089"
                           zFract="0.89880733"/>
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                           id="a42"
                           x3="2.54371"
                           xFract="0.29611938"
                           y3="5.79382"
                           yFract="0.67447249"
                           z3="2.20138"
                           zFract="0.25626793"/>
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                           id="a43"
                           x3="0.52063"
                           xFract="0.06060779"
                           y3="7.97435"
                           yFract="0.92831321"
                           z3="4.29829"
                           zFract="0.50037425"/>
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                           x3="1.96539"
                           xFract="0.22879576"
                           y3="2.78084"
                           yFract="0.32372426"
                           z3="6.30235"
                           zFract="0.73367168"/>
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                           xFract="0.03622055"
                           y3="0.08417"
                           yFract="0.00979843"
                           z3="0.10048"
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                           x3="1.55232"
                           xFract="0.1807093"
                           y3="2.13781"
                           yFract="0.24886759"
                           z3="1.30343"
                           zFract="0.15173541"/>
                     <atom elementType="O"
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                           x3="6.79111"
                           xFract="0.79056941"
                           y3="1.68985"
                           yFract="0.19671949"
                           z3="4.9996"
                           zFract="0.58201543"/>
                     <atom elementType="O"
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                           x3="4.94733"
                           xFract="0.57593055"
                           y3="4.38871"
                           yFract="0.51090026"
                           z3="4.5613"
                           zFract="0.53099188"/>
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                  <bondArray>
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                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13s15;s13;s15;;;;s4s7s12s15s18;;s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67544"
                           xFract="0.19504199"
                           y3="2.62866"
                           yFract="0.30600862"
                           z3="3.07786"
                           zFract="0.35830107"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.71572"
                           xFract="0.66538068"
                           y3="5.26034"
                           yFract="0.6123688"
                           z3="3.19716"
                           zFract="0.37218907"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24245"
                           xFract="0.84311098"
                           y3="5.40547"
                           yFract="0.62926373"
                           z3="0.99142"
                           zFract="0.11541358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98502"
                           xFract="0.81314293"
                           y3="2.94184"
                           yFract="0.34246665"
                           z3="3.17629"
                           zFract="0.36975954"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30441"
                           xFract="0.73391149"
                           y3="3.3498"
                           yFract="0.38995825"
                           z3="0.75562"
                           zFract="0.08796354"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.95225"
                           xFract="0.9257405"
                           y3="1.18531"
                           yFract="0.13798478"
                           z3="1.33343"
                           zFract="0.15522779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.73993"
                           xFract="0.66819902"
                           y3="0.51471"
                           yFract="0.05991863"
                           z3="4.0842"
                           zFract="0.47545152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.6136"
                           xFract="0.65349264"
                           y3="8.29868"
                           yFract="0.96606925"
                           z3="1.27831"
                           zFract="0.14881113"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.14063"
                           xFract="0.94767027"
                           y3="6.94479"
                           yFract="0.80845966"
                           z3="2.88037"
                           zFract="0.33531078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06238"
                           xFract="0.356499"
                           y3="7.54675"
                           yFract="0.87853527"
                           z3="8.43946"
                           zFract="0.98245778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96902"
                           xFract="0.22921834"
                           y3="7.31849"
                           yFract="0.85196298"
                           z3="5.58432"
                           zFract="0.65008409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13187"
                           xFract="0.3645885"
                           y3="4.20551"
                           yFract="0.48957351"
                           z3="3.80302"
                           zFract="0.44271868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.40008"
                           xFract="0.04657427"
                           y3="5.37659"
                           yFract="0.62590174"
                           z3="7.45912"
                           zFract="0.86833405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.78736"
                           xFract="0.79013286"
                           y3="2.7155"
                           yFract="0.31611787"
                           z3="6.53826"
                           zFract="0.76113453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.35022"
                           xFract="0.50641955"
                           y3="2.98879"
                           yFract="0.34793221"
                           z3="6.01738"
                           zFract="0.70049764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9158"
                           xFract="0.33943527"
                           y3="7.23125"
                           yFract="0.84180716"
                           z3="3.14609"
                           zFract="0.36624388"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.20347"
                           xFract="0.14009883"
                           y3="6.92294"
                           yFract="0.80591605"
                           z3="1.17117"
                           zFract="0.13633871"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.37041"
                           xFract="0.39235751"
                           y3="3.88673"
                           yFract="0.45246356"
                           z3="1.58951"
                           zFract="0.18503867"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.13842"
                           xFract="0.1325262"
                           y3="5.40557"
                           yFract="0.62927537"
                           z3="3.21214"
                           zFract="0.37393292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0520"
                           xFract="0.58811544"
                           y3="5.90548"
                           yFract="0.68747109"
                           z3="8.25074"
                           zFract="0.96048844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80025"
                           xFract="0.79163342"
                           y3="5.79328"
                           yFract="0.67440962"
                           z3="5.23041"
                           zFract="0.60888458"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68901"
                           xFract="0.3130341"
                           y3="4.43124"
                           yFract="0.51585128"
                           z3="7.56561"
                           zFract="0.88073081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.55605"
                           xFract="0.06473111"
                           y3="3.7149"
                           yFract="0.43246042"
                           z3="5.48267"
                           zFract="0.63825077"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33656"
                           xFract="0.38841695"
                           y3="0.91027"
                           yFract="0.10596671"
                           z3="5.69094"
                           zFract="0.66249598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28668"
                           xFract="0.14978551"
                           y3="1.28437"
                           yFract="0.14951659"
                           z3="7.44404"
                           zFract="0.86657855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.72474"
                           xFract="0.55001832"
                           y3="7.7078"
                           yFract="0.89728349"
                           z3="5.57087"
                           zFract="0.64851834"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59641"
                           xFract="0.88431631"
                           y3="7.5471"
                           yFract="0.87857602"
                           z3="7.87075"
                           zFract="0.91625289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60818"
                           xFract="0.53644929"
                           y3="2.77551"
                           yFract="0.32310378"
                           z3="3.36084"
                           zFract="0.39124345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.35642"
                           xFract="0.04149171"
                           y3="3.33597"
                           yFract="0.38834827"
                           z3="0.41615"
                           zFract="0.04844502"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52356"
                           xFract="0.41018607"
                           y3="1.51432"
                           yFract="0.17628562"
                           z3="1.47759"
                           zFract="0.1720098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79656"
                           xFract="0.55837906"
                           y3="1.41103"
                           yFract="0.16426139"
                           z3="7.43783"
                           zFract="0.86585563"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.21315"
                           xFract="0.0248133"
                           y3="1.11167"
                           yFract="0.12941217"
                           z3="4.40184"
                           zFract="0.51242875"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.16879"
                           xFract="0.71812364"
                           y3="6.7077"
                           yFract="0.78085945"
                           z3="2.10269"
                           zFract="0.24477919"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40532"
                           xFract="0.51283387"
                           y3="3.95524"
                           yFract="0.46043898"
                           z3="8.18992"
                           zFract="0.95340823"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.86642"
                           xFract="0.45009923"
                           y3="8.56735"
                           yFract="0.99734577"
                           z3="4.14525"
                           zFract="0.4825585"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.11886"
                           xFract="0.94513597"
                           y3="4.66982"
                           yFract="0.54362495"
                           z3="4.09018"
                           zFract="0.47614767"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.23881"
                           xFract="0.49345004"
                           y3="0.38557"
                           yFract="0.04488513"
                           z3="0.41295"
                           zFract="0.0480725"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.18126"
                           xFract="0.7195753"
                           y3="1.61732"
                           yFract="0.1882761"
                           z3="2.01651"
                           zFract="0.23474677"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.23141"
                           xFract="0.72541339"
                           y3="6.86813"
                           yFract="0.79953549"
                           z3="6.86185"
                           zFract="0.79880442"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83451"
                           xFract="0.21355971"
                           y3="6.57123"
                           yFract="0.76497265"
                           z3="7.44464"
                           zFract="0.8666484"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51152"
                           xFract="0.87443406"
                           y3="4.02508"
                           yFract="0.46856922"
                           z3="7.7264"
                           zFract="0.89944876"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.54531"
                           xFract="0.29630564"
                           y3="5.79886"
                           yFract="0.6750592"
                           z3="2.20147"
                           zFract="0.2562784"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52056"
                           xFract="0.06059964"
                           y3="7.9565"
                           yFract="0.92623525"
                           z3="4.30734"
                           zFract="0.50142778"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.95385"
                           xFract="0.22745237"
                           y3="2.78825"
                           yFract="0.32458687"
                           z3="6.30575"
                           zFract="0.73406748"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.3100"
                           xFract="0.03608784"
                           y3="0.09436"
                           yFract="0.01098467"
                           z3="0.10311"
                           zFract="0.01200328"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.55146"
                           xFract="0.18060918"
                           y3="2.1267"
                           yFract="0.24757425"
                           z3="1.30454"
                           zFract="0.15186463"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.79354"
                           xFract="0.79085229"
                           y3="1.69488"
                           yFract="0.19730505"
                           z3="4.9873"
                           zFract="0.58058356"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.95725"
                           xFract="0.57708536"
                           y3="4.38491"
                           yFract="0.51045789"
                           z3="4.56328"
                           zFract="0.53122237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;;;;s4s7s12s15s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67405"
                           xFract="0.19488018"
                           y3="2.63083"
                           yFract="0.30626123"
                           z3="3.07045"
                           zFract="0.35743845"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.71276"
                           xFract="0.6650361"
                           y3="5.26043"
                           yFract="0.61237928"
                           z3="3.19497"
                           zFract="0.37193412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24124"
                           xFract="0.84297012"
                           y3="5.40168"
                           yFract="0.62882253"
                           z3="0.99277"
                           zFract="0.11557074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98438"
                           xFract="0.81306843"
                           y3="2.94015"
                           yFract="0.34226991"
                           z3="3.18009"
                           zFract="0.37020191"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30273"
                           xFract="0.73371592"
                           y3="3.34783"
                           yFract="0.38972892"
                           z3="0.76564"
                           zFract="0.08912999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.95006"
                           xFract="0.92548556"
                           y3="1.18884"
                           yFract="0.13839572"
                           z3="1.32704"
                           zFract="0.15448391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74315"
                           xFract="0.66857387"
                           y3="0.50968"
                           yFract="0.05933307"
                           z3="4.0851"
                           zFract="0.47555629"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.61875"
                           xFract="0.65409217"
                           y3="8.2965"
                           yFract="0.96581547"
                           z3="1.2833"
                           zFract="0.14939203"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.14055"
                           xFract="0.94766095"
                           y3="6.93516"
                           yFract="0.80733861"
                           z3="2.87859"
                           zFract="0.33510357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0636"
                           xFract="0.35664103"
                           y3="7.55778"
                           yFract="0.8798193"
                           z3="8.43827"
                           zFract="0.98231925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97108"
                           xFract="0.22945815"
                           y3="7.3259"
                           yFract="0.85282559"
                           z3="5.5864"
                           zFract="0.65032623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13309"
                           xFract="0.36473052"
                           y3="4.20778"
                           yFract="0.48983776"
                           z3="3.80395"
                           zFract="0.44282694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.39525"
                           xFract="0.046012"
                           y3="5.3784"
                           yFract="0.62611245"
                           z3="7.46353"
                           zFract="0.86884743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.79521"
                           xFract="0.7910467"
                           y3="2.70503"
                           yFract="0.31489903"
                           z3="6.54039"
                           zFract="0.76138249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.34707"
                           xFract="0.50605285"
                           y3="2.98697"
                           yFract="0.34772034"
                           z3="6.01755"
                           zFract="0.70051743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.91842"
                           xFract="0.33974027"
                           y3="7.23383"
                           yFract="0.8421075"
                           z3="3.14645"
                           zFract="0.36628579"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.20759"
                           xFract="0.14057845"
                           y3="6.92129"
                           yFract="0.80572397"
                           z3="1.17549"
                           zFract="0.13684161"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36684"
                           xFract="0.39194192"
                           y3="3.8848"
                           yFract="0.45223889"
                           z3="1.58821"
                           zFract="0.18488734"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.14703"
                           xFract="0.13352851"
                           y3="5.40335"
                           yFract="0.62901694"
                           z3="3.21097"
                           zFract="0.37379672"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.05567"
                           xFract="0.58854267"
                           y3="5.9113"
                           yFract="0.68814861"
                           z3="8.24303"
                           zFract="0.9595909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79954"
                           xFract="0.79155076"
                           y3="5.79339"
                           yFract="0.67442243"
                           z3="5.23463"
                           zFract="0.60937584"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68561"
                           xFract="0.3126383"
                           y3="4.43701"
                           yFract="0.51652298"
                           z3="7.57183"
                           zFract="0.88145489"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.5469"
                           xFract="0.06366594"
                           y3="3.72101"
                           yFract="0.4331717"
                           z3="5.4807"
                           zFract="0.63802143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33406"
                           xFract="0.38812592"
                           y3="0.90758"
                           yFract="0.10565357"
                           z3="5.6906"
                           zFract="0.6624564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2851"
                           xFract="0.14960157"
                           y3="1.28317"
                           yFract="0.1493769"
                           z3="7.43608"
                           zFract="0.86565191"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.71374"
                           xFract="0.54873778"
                           y3="7.69406"
                           yFract="0.89568398"
                           z3="5.56824"
                           zFract="0.64821218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59731"
                           xFract="0.88442108"
                           y3="7.55291"
                           yFract="0.87925237"
                           z3="7.87448"
                           zFract="0.91668711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60883"
                           xFract="0.53652496"
                           y3="2.78445"
                           yFract="0.3241445"
                           z3="3.35584"
                           zFract="0.39066138"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36191"
                           xFract="0.04213081"
                           y3="3.33917"
                           yFract="0.38872079"
                           z3="0.41204"
                           zFract="0.04796656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5217"
                           xFract="0.40996955"
                           y3="1.51912"
                           yFract="0.1768444"
                           z3="1.47913"
                           zFract="0.17218907"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79537"
                           xFract="0.55824053"
                           y3="1.41269"
                           yFract="0.16445463"
                           z3="7.43599"
                           zFract="0.86564143"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.2179"
                           xFract="0.02536626"
                           y3="1.10632"
                           yFract="0.12878937"
                           z3="4.40571"
                           zFract="0.51287927"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.16678"
                           xFract="0.71788965"
                           y3="6.70828"
                           yFract="0.78092697"
                           z3="2.10512"
                           zFract="0.24506207"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40452"
                           xFract="0.51274074"
                           y3="3.9509"
                           yFract="0.45993375"
                           z3="8.1813"
                           zFract="0.95240476"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.87558"
                           xFract="0.45116557"
                           y3="8.56512"
                           yFract="0.99708617"
                           z3="4.13692"
                           zFract="0.48158878"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.11589"
                           xFract="0.94479022"
                           y3="4.67025"
                           yFract="0.54367501"
                           z3="4.08987"
                           zFract="0.47611158"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.25527"
                           xFract="0.49536619"
                           y3="0.39307"
                           yFract="0.04575822"
                           z3="0.40361"
                           zFract="0.04698521"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.17119"
                           xFract="0.71840303"
                           y3="1.61024"
                           yFract="0.1874519"
                           z3="2.02674"
                           zFract="0.23593767"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.22955"
                           xFract="0.72519686"
                           y3="6.86668"
                           yFract="0.79936669"
                           z3="6.86036"
                           zFract="0.79863097"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83217"
                           xFract="0.2132873"
                           y3="6.56223"
                           yFract="0.76392494"
                           z3="7.44031"
                           zFract="0.86614434"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51019"
                           xFract="0.87427923"
                           y3="4.01711"
                           yFract="0.46764141"
                           z3="7.7324"
                           zFract="0.90014723"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.54714"
                           xFract="0.29651868"
                           y3="5.80341"
                           yFract="0.67558888"
                           z3="2.20025"
                           zFract="0.25613638"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52092"
                           xFract="0.06064155"
                           y3="7.93768"
                           yFract="0.92404437"
                           z3="4.31628"
                           zFract="0.50246851"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.94248"
                           xFract="0.22612876"
                           y3="2.79528"
                           yFract="0.32540525"
                           z3="6.30973"
                           zFract="0.73453081"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30901"
                           xFract="0.0359726"
                           y3="0.10406"
                           yFract="0.01211387"
                           z3="0.10553"
                           zFract="0.012285"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.55071"
                           xFract="0.18052187"
                           y3="2.11581"
                           yFract="0.24630652"
                           z3="1.30553"
                           zFract="0.15197988"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.79695"
                           xFract="0.79124925"
                           y3="1.70029"
                           yFract="0.19793484"
                           z3="4.97499"
                           zFract="0.57915052"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.96676"
                           xFract="0.57819245"
                           y3="4.38068"
                           yFract="0.50996547"
                           z3="4.56606"
                           zFract="0.531546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3OO4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;;;;s4s7s12s15s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67256"
                           xFract="0.19470672"
                           y3="2.63295"
                           yFract="0.30650803"
                           z3="3.06309"
                           zFract="0.35658166"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.70975"
                           xFract="0.66468569"
                           y3="5.26064"
                           yFract="0.61240372"
                           z3="3.19256"
                           zFract="0.37165357"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24011"
                           xFract="0.84283857"
                           y3="5.39806"
                           yFract="0.62840111"
                           z3="0.99412"
                           zFract="0.11572789"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98398"
                           xFract="0.81302187"
                           y3="2.93858"
                           yFract="0.34208715"
                           z3="3.18397"
                           zFract="0.37065359"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.30091"
                           xFract="0.73350405"
                           y3="3.34568"
                           yFract="0.38947863"
                           z3="0.77566"
                           zFract="0.09029644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.94783"
                           xFract="0.92522596"
                           y3="1.19234"
                           yFract="0.13880316"
                           z3="1.32066"
                           zFract="0.1537412"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74633"
                           xFract="0.66894406"
                           y3="0.50469"
                           yFract="0.05875217"
                           z3="4.08589"
                           zFract="0.47564826"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.62411"
                           xFract="0.65471614"
                           y3="8.29413"
                           yFract="0.96553957"
                           z3="1.28843"
                           zFract="0.14998923"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.1402"
                           xFract="0.94762021"
                           y3="6.92576"
                           yFract="0.80624434"
                           z3="2.87689"
                           zFract="0.33490567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06495"
                           xFract="0.35679818"
                           y3="7.56894"
                           yFract="0.88111846"
                           z3="8.43696"
                           zFract="0.98216675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97298"
                           xFract="0.22967933"
                           y3="7.33331"
                           yFract="0.85368821"
                           z3="5.58853"
                           zFract="0.65057418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13413"
                           xFract="0.36485159"
                           y3="4.21045"
                           yFract="0.49014859"
                           z3="3.80527"
                           zFract="0.44298061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.39028"
                           xFract="0.04543343"
                           y3="5.38018"
                           yFract="0.62631966"
                           z3="7.46799"
                           zFract="0.86936663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.80312"
                           xFract="0.79196752"
                           y3="2.69452"
                           yFract="0.31367554"
                           z3="6.54252"
                           zFract="0.76163045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.34392"
                           xFract="0.50568615"
                           y3="2.98549"
                           yFract="0.34754805"
                           z3="6.01757"
                           zFract="0.70051976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92127"
                           xFract="0.34007205"
                           y3="7.23671"
                           yFract="0.84244277"
                           z3="3.14702"
                           zFract="0.36635215"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.21162"
                           xFract="0.14104759"
                           y3="6.9197"
                           yFract="0.80553888"
                           z3="1.17969"
                           zFract="0.13733054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.36332"
                           xFract="0.39153215"
                           y3="3.88296"
                           yFract="0.45202469"
                           z3="1.5866"
                           zFract="0.18469991"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.15541"
                           xFract="0.13450405"
                           y3="5.40077"
                           yFract="0.62871659"
                           z3="3.21001"
                           zFract="0.37368496"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.05941"
                           xFract="0.58897806"
                           y3="5.91703"
                           yFract="0.68881566"
                           z3="8.23517"
                           zFract="0.9586759"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79893"
                           xFract="0.79147975"
                           y3="5.79353"
                           yFract="0.67443873"
                           z3="5.23903"
                           zFract="0.60988805"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.68213"
                           xFract="0.31223319"
                           y3="4.44282"
                           yFract="0.51719933"
                           z3="7.57804"
                           zFract="0.88217782"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.53778"
                           xFract="0.06260426"
                           y3="3.72711"
                           yFract="0.43388182"
                           z3="5.47852"
                           zFract="0.63776766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.33122"
                           xFract="0.38779531"
                           y3="0.90504"
                           yFract="0.10535788"
                           z3="5.69026"
                           zFract="0.66241682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28349"
                           xFract="0.14941415"
                           y3="1.28199"
                           yFract="0.14923953"
                           z3="7.42808"
                           zFract="0.86472061"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.70294"
                           xFract="0.54748053"
                           y3="7.67996"
                           yFract="0.89404257"
                           z3="5.56588"
                           zFract="0.64793744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59827"
                           xFract="0.88453284"
                           y3="7.55885"
                           yFract="0.87994386"
                           z3="7.87824"
                           zFract="0.91712482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.60973"
                           xFract="0.53662973"
                           y3="2.79308"
                           yFract="0.32514914"
                           z3="3.35074"
                           zFract="0.39006768"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.36741"
                           xFract="0.04277108"
                           y3="3.34237"
                           yFract="0.38909331"
                           z3="0.40788"
                           zFract="0.04748229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51951"
                           xFract="0.4097146"
                           y3="1.52421"
                           yFract="0.17743694"
                           z3="1.48094"
                           zFract="0.17239978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79428"
                           xFract="0.55811364"
                           y3="1.41417"
                           yFract="0.16462692"
                           z3="7.43438"
                           zFract="0.86545401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.22251"
                           xFract="0.02590292"
                           y3="1.10111"
                           yFract="0.12818286"
                           z3="4.40966"
                           zFract="0.5133391"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.1657"
                           xFract="0.71776393"
                           y3="6.70849"
                           yFract="0.78095141"
                           z3="2.10767"
                           zFract="0.24535892"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40388"
                           xFract="0.51266624"
                           y3="3.94679"
                           yFract="0.45945529"
                           z3="8.17316"
                           zFract="0.95145716"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.88457"
                           xFract="0.45221211"
                           y3="8.56249"
                           yFract="0.99678"
                           z3="4.12779"
                           zFract="0.48052594"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.11291"
                           xFract="0.94444332"
                           y3="4.6706"
                           yFract="0.54371575"
                           z3="4.08989"
                           zFract="0.47611391"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.27153"
                           xFract="0.49725905"
                           y3="0.39973"
                           yFract="0.04653353"
                           z3="0.39243"
                           zFract="0.04568372"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.16127"
                           xFract="0.71724822"
                           y3="1.60333"
                           yFract="0.18664749"
                           z3="2.03692"
                           zFract="0.23712274"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.22684"
                           xFract="0.72488138"
                           y3="6.86495"
                           yFract="0.7991653"
                           z3="6.85821"
                           zFract="0.79838068"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83015"
                           xFract="0.21305215"
                           y3="6.55294"
                           yFract="0.76284347"
                           z3="7.43558"
                           zFract="0.86559371"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.50925"
                           xFract="0.87416981"
                           y3="4.00929"
                           yFract="0.46673107"
                           z3="7.7389"
                           zFract="0.90090391"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.54925"
                           xFract="0.29676431"
                           y3="5.80747"
                           yFract="0.67606151"
                           z3="2.1977"
                           zFract="0.25583953"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52167"
                           xFract="0.06072886"
                           y3="7.91799"
                           yFract="0.92175221"
                           z3="4.3251"
                           zFract="0.50349527"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.93126"
                           xFract="0.22482261"
                           y3="2.80192"
                           yFract="0.32617823"
                           z3="6.31427"
                           zFract="0.73505932"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30817"
                           xFract="0.03587481"
                           y3="0.11322"
                           yFract="0.01318021"
                           z3="0.1077"
                           zFract="0.01253762"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.55004"
                           xFract="0.18044387"
                           y3="2.10516"
                           yFract="0.24506673"
                           z3="1.30636"
                           zFract="0.1520765"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.80135"
                           xFract="0.79176147"
                           y3="1.70609"
                           yFract="0.19861003"
                           z3="4.9627"
                           zFract="0.57771981"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.97586"
                           xFract="0.5792518"
                           y3="4.37602"
                           yFract="0.50942299"
                           z3="4.56963"
                           zFract="0.53196159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a28" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;;;;s4s7s12s15s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.67097"
                           xFract="0.19452163"
                           y3="2.63502"
                           yFract="0.306749"
                           z3="3.05577"
                           zFract="0.35572952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.70668"
                           xFract="0.66432831"
                           y3="5.26097"
                           yFract="0.61244214"
                           z3="3.18996"
                           zFract="0.3713509"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23907"
                           xFract="0.8427175"
                           y3="5.39463"
                           yFract="0.62800182"
                           z3="0.99547"
                           zFract="0.11588505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.9838"
                           xFract="0.81300091"
                           y3="2.9371"
                           yFract="0.34191486"
                           z3="3.18793"
                           zFract="0.37111458"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29894"
                           xFract="0.73327472"
                           y3="3.34334"
                           yFract="0.38920623"
                           z3="0.78567"
                           zFract="0.09146173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.94553"
                           xFract="0.92495821"
                           y3="1.19584"
                           yFract="0.1392106"
                           z3="1.31429"
                           zFract="0.15299965"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.74948"
                           xFract="0.66931076"
                           y3="0.49971"
                           yFract="0.05817244"
                           z3="4.08657"
                           zFract="0.47572742"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.62968"
                           xFract="0.65536455"
                           y3="8.29155"
                           yFract="0.96523923"
                           z3="1.29369"
                           zFract="0.15060156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13959"
                           xFract="0.9475492"
                           y3="6.91659"
                           yFract="0.80517683"
                           z3="2.87529"
                           zFract="0.33471941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06643"
                           xFract="0.35697047"
                           y3="7.58023"
                           yFract="0.88243276"
                           z3="8.43552"
                           zFract="0.98199912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97473"
                           xFract="0.22988306"
                           y3="7.34072"
                           yFract="0.85455082"
                           z3="5.59072"
                           zFract="0.65082913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13498"
                           xFract="0.36495054"
                           y3="4.21351"
                           yFract="0.49050481"
                           z3="3.80699"
                           zFract="0.44318084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.38517"
                           xFract="0.04483856"
                           y3="5.38192"
                           yFract="0.62652222"
                           z3="7.4725"
                           zFract="0.86989165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.8111"
                           xFract="0.79289649"
                           y3="2.68396"
                           yFract="0.31244622"
                           z3="6.54462"
                           zFract="0.76187491"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.34076"
                           xFract="0.50531828"
                           y3="2.98436"
                           yFract="0.34741651"
                           z3="6.01744"
                           zFract="0.70050463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92433"
                           xFract="0.34042827"
                           y3="7.23987"
                           yFract="0.84281063"
                           z3="3.14777"
                           zFract="0.36643946"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.21558"
                           xFract="0.14150858"
                           y3="6.91817"
                           yFract="0.80536077"
                           z3="1.18376"
                           zFract="0.13780434"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35983"
                           xFract="0.39112587"
                           y3="3.88122"
                           yFract="0.45182213"
                           z3="1.58469"
                           zFract="0.18447756"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.16354"
                           xFract="0.13545048"
                           y3="5.39784"
                           yFract="0.6283755"
                           z3="3.20926"
                           zFract="0.37359766"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.06319"
                           xFract="0.58941809"
                           y3="5.92266"
                           yFract="0.68947106"
                           z3="8.22717"
                           zFract="0.9577446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79842"
                           xFract="0.79142038"
                           y3="5.79369"
                           yFract="0.67445735"
                           z3="5.24361"
                           zFract="0.61042122"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.67857"
                           xFract="0.31181876"
                           y3="4.44866"
                           yFract="0.51787918"
                           z3="7.58424"
                           zFract="0.88289957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.5287"
                           xFract="0.06154724"
                           y3="3.7332"
                           yFract="0.43459077"
                           z3="5.47611"
                           zFract="0.6374871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.32806"
                           xFract="0.38742745"
                           y3="0.90264"
                           yFract="0.10507849"
                           z3="5.68992"
                           zFract="0.66237724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28185"
                           xFract="0.14922323"
                           y3="1.28084"
                           yFract="0.14910566"
                           z3="7.42005"
                           zFract="0.86378582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.69231"
                           xFract="0.54624306"
                           y3="7.66551"
                           yFract="0.89236041"
                           z3="5.56378"
                           zFract="0.64769298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59927"
                           xFract="0.88464925"
                           y3="7.56494"
                           yFract="0.88065281"
                           z3="7.88202"
                           zFract="0.91756486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61086"
                           xFract="0.53676127"
                           y3="2.80139"
                           yFract="0.32611653"
                           z3="3.34553"
                           zFract="0.38946117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.3729"
                           xFract="0.04341018"
                           y3="3.34556"
                           yFract="0.38946467"
                           z3="0.40369"
                           zFract="0.04699452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5170"
                           xFract="0.40942241"
                           y3="1.52954"
                           yFract="0.17805742"
                           z3="1.48296"
                           zFract="0.17263493"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.7933"
                           xFract="0.55799955"
                           y3="1.41549"
                           yFract="0.16478059"
                           z3="7.4330"
                           zFract="0.86529336"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.22699"
                           xFract="0.02642445"
                           y3="1.0960"
                           yFract="0.12758799"
                           z3="4.4137"
                           zFract="0.51380941"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.16556"
                           xFract="0.71774763"
                           y3="6.70831"
                           yFract="0.78093046"
                           z3="2.11034"
                           zFract="0.24566974"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4034"
                           xFract="0.51261036"
                           y3="3.94292"
                           yFract="0.45900478"
                           z3="8.16546"
                           zFract="0.95056079"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.89338"
                           xFract="0.45323771"
                           y3="8.55951"
                           yFract="0.99643309"
                           z3="4.11791"
                           zFract="0.47937578"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.1099"
                           xFract="0.94409291"
                           y3="4.67087"
                           yFract="0.54374718"
                           z3="4.09022"
                           zFract="0.47615232"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.28753"
                           xFract="0.49912165"
                           y3="0.40565"
                           yFract="0.04722269"
                           z3="0.37956"
                           zFract="0.04418549"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.15151"
                           xFract="0.71611204"
                           y3="1.59658"
                           yFract="0.18586171"
                           z3="2.04705"
                           zFract="0.238302"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.22331"
                           xFract="0.72447045"
                           y3="6.86298"
                           yFract="0.79893597"
                           z3="6.85542"
                           zFract="0.79805589"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.82852"
                           xFract="0.2128624"
                           y3="6.54341"
                           yFract="0.76173406"
                           z3="7.4305"
                           zFract="0.86500233"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.50869"
                           xFract="0.87410462"
                           y3="4.00164"
                           yFract="0.46584051"
                           z3="7.74589"
                           zFract="0.90171764"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.55167"
                           xFract="0.29704603"
                           y3="5.81105"
                           yFract="0.67647827"
                           z3="2.19381"
                           zFract="0.25538668"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52277"
                           xFract="0.06085691"
                           y3="7.89756"
                           yFract="0.91937391"
                           z3="4.33378"
                           zFract="0.50450573"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.92018"
                           xFract="0.22353276"
                           y3="2.80821"
                           yFract="0.32691046"
                           z3="6.31938"
                           zFract="0.73565419"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30752"
                           xFract="0.03579914"
                           y3="0.12179"
                           yFract="0.01417787"
                           z3="0.10957"
                           zFract="0.01275531"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54945"
                           xFract="0.18037519"
                           y3="2.09476"
                           yFract="0.24385604"
                           z3="1.30703"
                           zFract="0.1521545"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.80675"
                           xFract="0.7923901"
                           y3="1.71227"
                           yFract="0.19932946"
                           z3="4.95044"
                           zFract="0.5762926"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.98454"
                           xFract="0.58026226"
                           y3="4.37095"
                           yFract="0.50883278"
                           z3="4.57397"
                           zFract="0.53246682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;;;;s4s7s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.66928"
                           xFract="0.19432489"
                           y3="2.63706"
                           yFract="0.30698648"
                           z3="3.0485"
                           zFract="0.3548832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.70354"
                           xFract="0.66396277"
                           y3="5.26141"
                           yFract="0.61249336"
                           z3="3.18717"
                           zFract="0.37102611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2381"
                           xFract="0.84260458"
                           y3="5.39137"
                           yFract="0.62762232"
                           z3="0.99681"
                           zFract="0.11604104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98387"
                           xFract="0.81300906"
                           y3="2.93574"
                           yFract="0.34175654"
                           z3="3.19196"
                           zFract="0.37158372"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29683"
                           xFract="0.73302909"
                           y3="3.34082"
                           yFract="0.38891287"
                           z3="0.79568"
                           zFract="0.09262702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.94317"
                           xFract="0.92468347"
                           y3="1.19932"
                           yFract="0.13961572"
                           z3="1.30794"
                           zFract="0.15226043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75261"
                           xFract="0.66967513"
                           y3="0.49475"
                           yFract="0.05759503"
                           z3="4.08716"
                           zFract="0.4757961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.63543"
                           xFract="0.65603393"
                           y3="8.28878"
                           yFract="0.96491676"
                           z3="1.29908"
                           zFract="0.15122902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13871"
                           xFract="0.94744676"
                           y3="6.90764"
                           yFract="0.80413494"
                           z3="2.87379"
                           zFract="0.33454479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06802"
                           xFract="0.35715557"
                           y3="7.59164"
                           yFract="0.88376102"
                           z3="8.43394"
                           zFract="0.98181519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97633"
                           xFract="0.23006932"
                           y3="7.34812"
                           yFract="0.85541228"
                           z3="5.59297"
                           zFract="0.65109105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13564"
                           xFract="0.36502737"
                           y3="4.21696"
                           yFract="0.49090643"
                           z3="3.8091"
                           zFract="0.44342647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.3799"
                           xFract="0.04422507"
                           y3="5.38362"
                           yFract="0.62672012"
                           z3="7.47707"
                           zFract="0.87042366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.81915"
                           xFract="0.79383361"
                           y3="2.67335"
                           yFract="0.31121109"
                           z3="6.54671"
                           zFract="0.76211822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.3376"
                           xFract="0.50495042"
                           y3="2.98358"
                           yFract="0.34732571"
                           z3="6.01717"
                           zFract="0.70047319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.92761"
                           xFract="0.3408101"
                           y3="7.24332"
                           yFract="0.84321226"
                           z3="3.14872"
                           zFract="0.36655005"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.21945"
                           xFract="0.1419591"
                           y3="6.9167"
                           yFract="0.80518964"
                           z3="1.18771"
                           zFract="0.13826417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35638"
                           xFract="0.39072425"
                           y3="3.8796"
                           yFract="0.45163354"
                           z3="1.58247"
                           zFract="0.18421913"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.17141"
                           xFract="0.13636665"
                           y3="5.39455"
                           yFract="0.62799251"
                           z3="3.20872"
                           zFract="0.37353479"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.06701"
                           xFract="0.58986279"
                           y3="5.9282"
                           yFract="0.69011598"
                           z3="8.2190"
                           zFract="0.95679351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79801"
                           xFract="0.79137265"
                           y3="5.79387"
                           yFract="0.67447831"
                           z3="5.24836"
                           zFract="0.61097418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.67494"
                           xFract="0.31139618"
                           y3="4.45456"
                           yFract="0.51856602"
                           z3="7.59043"
                           zFract="0.88362017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.51966"
                           xFract="0.06049487"
                           y3="3.73928"
                           yFract="0.43529856"
                           z3="5.47348"
                           zFract="0.63718094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.32457"
                           xFract="0.38702117"
                           y3="0.90037"
                           yFract="0.10481423"
                           z3="5.68955"
                           zFract="0.66233416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.28018"
                           xFract="0.14902882"
                           y3="1.27972"
                           yFract="0.14897528"
                           z3="7.41199"
                           zFract="0.86284754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.68185"
                           xFract="0.54502539"
                           y3="7.65072"
                           yFract="0.89063867"
                           z3="5.56193"
                           zFract="0.64747761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60031"
                           xFract="0.88477032"
                           y3="7.57115"
                           yFract="0.88137573"
                           z3="7.88582"
                           zFract="0.91800722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61225"
                           xFract="0.53692309"
                           y3="2.80937"
                           yFract="0.3270455"
                           z3="3.34021"
                           zFract="0.38884186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.3784"
                           xFract="0.04405045"
                           y3="3.34875"
                           yFract="0.38983602"
                           z3="0.39947"
                           zFract="0.04650326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5142"
                           xFract="0.40909645"
                           y3="1.53509"
                           yFract="0.17870351"
                           z3="1.48517"
                           zFract="0.1728922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79242"
                           xFract="0.55789711"
                           y3="1.41664"
                           yFract="0.16491446"
                           z3="7.43182"
                           zFract="0.86515599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.23136"
                           xFract="0.02693317"
                           y3="1.09096"
                           yFract="0.12700127"
                           z3="4.41782"
                           zFract="0.51428902"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.16638"
                           xFract="0.71784309"
                           y3="6.70773"
                           yFract="0.78086294"
                           z3="2.11314"
                           zFract="0.2459957"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40307"
                           xFract="0.51257194"
                           y3="3.93929"
                           yFract="0.4585822"
                           z3="8.15821"
                           zFract="0.9497168"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.90202"
                           xFract="0.45424351"
                           y3="8.55622"
                           yFract="0.9960501"
                           z3="4.10736"
                           zFract="0.47814763"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.10687"
                           xFract="0.94374018"
                           y3="4.6711"
                           yFract="0.54377396"
                           z3="4.09085"
                           zFract="0.47622566"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.30319"
                           xFract="0.50094467"
                           y3="0.4109"
                           yFract="0.04783385"
                           z3="0.36521"
                           zFract="0.04251497"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.14194"
                           xFract="0.71499797"
                           y3="1.59001"
                           yFract="0.18509688"
                           z3="2.05712"
                           zFract="0.23947427"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.21903"
                           xFract="0.7239722"
                           y3="6.86079"
                           yFract="0.79868102"
                           z3="6.85203"
                           zFract="0.79766125"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.82735"
                           xFract="0.2127262"
                           y3="6.5337"
                           yFract="0.76060369"
                           z3="7.42512"
                           zFract="0.86437603"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5085"
                           xFract="0.8740825"
                           y3="3.99416"
                           yFract="0.46496975"
                           z3="7.75336"
                           zFract="0.90258724"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.55443"
                           xFract="0.29736732"
                           y3="5.81416"
                           yFract="0.67684031"
                           z3="2.18859"
                           zFract="0.25477901"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52419"
                           xFract="0.06102222"
                           y3="7.87651"
                           yFract="0.91692342"
                           z3="4.34232"
                           zFract="0.50549989"/>
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                           id="a44"
                           x3="1.90924"
                           xFract="0.22225921"
                           y3="2.81416"
                           yFract="0.32760312"
                           z3="6.32503"
                           zFract="0.73631192"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30706"
                           xFract="0.03574559"
                           y3="0.12974"
                           yFract="0.01510334"
                           z3="0.1111"
                           zFract="0.01293342"/>
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                           x3="1.54893"
                           xFract="0.18031466"
                           y3="2.0846"
                           yFract="0.24267329"
                           z3="1.30749"
                           zFract="0.15220805"/>
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                           id="a47"
                           x3="6.81313"
                           xFract="0.79313281"
                           y3="1.71883"
                           yFract="0.20009312"
                           z3="4.93822"
                           zFract="0.57487004"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99281"
                           xFract="0.58122499"
                           y3="4.36546"
                           yFract="0.50819367"
                           z3="4.57907"
                           zFract="0.53306052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O3O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;;;;s2s4s7s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6675"
                           xFract="0.19411768"
                           y3="2.63907"
                           yFract="0.30722047"
                           z3="3.0413"
                           zFract="0.35404503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.70034"
                           xFract="0.66359025"
                           y3="5.26196"
                           yFract="0.61255739"
                           z3="3.1842"
                           zFract="0.37068036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23722"
                           xFract="0.84250214"
                           y3="5.38829"
                           yFract="0.62726376"
                           z3="0.99815"
                           zFract="0.11619704"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98416"
                           xFract="0.81304282"
                           y3="2.93447"
                           yFract="0.34160869"
                           z3="3.19606"
                           zFract="0.37206101"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29458"
                           xFract="0.73276716"
                           y3="3.33812"
                           yFract="0.38859856"
                           z3="0.80569"
                           zFract="0.09379231"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.94073"
                           xFract="0.92439943"
                           y3="1.20281"
                           yFract="0.140022"
                           z3="1.30163"
                           zFract="0.15152587"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75572"
                           xFract="0.67003717"
                           y3="0.48981"
                           yFract="0.05701996"
                           z3="4.08767"
                           zFract="0.47585547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.64135"
                           xFract="0.65672309"
                           y3="8.28584"
                           yFract="0.96457451"
                           z3="1.30458"
                           zFract="0.15186929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13757"
                           xFract="0.94731405"
                           y3="6.89891"
                           yFract="0.80311866"
                           z3="2.87239"
                           zFract="0.33438181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.06972"
                           xFract="0.35735347"
                           y3="7.60317"
                           yFract="0.88510326"
                           z3="8.43222"
                           zFract="0.98161496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97778"
                           xFract="0.23023811"
                           y3="7.35552"
                           yFract="0.85627373"
                           z3="5.59528"
                           zFract="0.65135997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13613"
                           xFract="0.36508442"
                           y3="4.2208"
                           yFract="0.49135345"
                           z3="3.8116"
                           zFract="0.4437175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.37446"
                           xFract="0.04359179"
                           y3="5.38528"
                           yFract="0.62691336"
                           z3="7.48168"
                           zFract="0.87096032"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.82727"
                           xFract="0.79477888"
                           y3="2.66269"
                           yFract="0.30997013"
                           z3="6.54878"
                           zFract="0.76235919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.33443"
                           xFract="0.50458139"
                           y3="2.98316"
                           yFract="0.34727681"
                           z3="6.01675"
                           zFract="0.7004243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93111"
                           xFract="0.34121755"
                           y3="7.24704"
                           yFract="0.84364531"
                           z3="3.14985"
                           zFract="0.36668159"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.22325"
                           xFract="0.14240147"
                           y3="6.9153"
                           yFract="0.80502666"
                           z3="1.19152"
                           zFract="0.1387077"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.35296"
                           xFract="0.39032612"
                           y3="3.87809"
                           yFract="0.45145776"
                           z3="1.57996"
                           zFract="0.18392693"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.17902"
                           xFract="0.13725255"
                           y3="5.3909"
                           yFract="0.6275676"
                           z3="3.20839"
                           zFract="0.37349638"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.07089"
                           xFract="0.59031447"
                           y3="5.93364"
                           yFract="0.69074927"
                           z3="8.21069"
                           zFract="0.95582612"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.7977"
                           xFract="0.79133656"
                           y3="5.79407"
                           yFract="0.67450159"
                           z3="5.25329"
                           zFract="0.61154809"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.67123"
                           xFract="0.31096429"
                           y3="4.46051"
                           yFract="0.51925867"
                           z3="7.59662"
                           zFract="0.88434076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.51066"
                           xFract="0.05944716"
                           y3="3.74533"
                           yFract="0.43600285"
                           z3="5.47065"
                           zFract="0.63685149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.32077"
                           xFract="0.3865788"
                           y3="0.89822"
                           yFract="0.10456394"
                           z3="5.68915"
                           zFract="0.6622876"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27848"
                           xFract="0.14883092"
                           y3="1.27862"
                           yFract="0.14884722"
                           z3="7.40389"
                           zFract="0.8619046"/>
                     <atom elementType="Cu"
                           id="a26"
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                           xFract="0.54382634"
                           y3="7.63558"
                           yFract="0.88887618"
                           z3="5.56033"
                           zFract="0.64729135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60138"
                           xFract="0.88489488"
                           y3="7.57749"
                           yFract="0.88211379"
                           z3="7.88962"
                           zFract="0.91844959"/>
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                           id="a28"
                           x3="4.61388"
                           xFract="0.53711284"
                           y3="2.81703"
                           yFract="0.32793722"
                           z3="3.33478"
                           zFract="0.38820974"/>
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                           id="a29"
                           x3="0.38391"
                           xFract="0.04469188"
                           y3="3.35192"
                           yFract="0.39020505"
                           z3="0.39523"
                           zFract="0.04600967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51114"
                           xFract="0.40874023"
                           y3="1.5408"
                           yFract="0.17936822"
                           z3="1.48755"
                           zFract="0.17316926"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79165"
                           xFract="0.55780747"
                           y3="1.41764"
                           yFract="0.16503087"
                           z3="7.43084"
                           zFract="0.86504191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.23563"
                           xFract="0.02743025"
                           y3="1.08596"
                           yFract="0.12641921"
                           z3="4.42203"
                           zFract="0.51477912"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.16815"
                           xFract="0.71804914"
                           y3="6.70673"
                           yFract="0.78074653"
                           z3="2.11606"
                           zFract="0.24633562"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40288"
                           xFract="0.51254982"
                           y3="3.9359"
                           yFract="0.45818756"
                           z3="8.15138"
                           zFract="0.9489217"/>
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                           id="a35"
                           x3="3.91047"
                           xFract="0.45522719"
                           y3="8.55267"
                           yFract="0.99563683"
                           z3="4.09621"
                           zFract="0.47684963"/>
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                           id="a36"
                           x3="8.10383"
                           xFract="0.94338629"
                           y3="4.6713"
                           yFract="0.54379724"
                           z3="4.09174"
                           zFract="0.47632927"/>
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                           id="a37"
                           x3="4.31844"
                           xFract="0.50271996"
                           y3="0.41556"
                           yFract="0.04837634"
                           z3="0.34957"
                           zFract="0.04069428"/>
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                           id="a38"
                           x3="6.13259"
                           xFract="0.71390951"
                           y3="1.58363"
                           yFract="0.18435417"
                           z3="2.06713"
                           zFract="0.24063956"/>
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                           id="a39"
                           x3="6.21405"
                           xFract="0.72339247"
                           y3="6.85842"
                           yFract="0.79840512"
                           z3="6.84808"
                           zFract="0.79720142"/>
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                           id="a40"
                           x3="1.8267"
                           xFract="0.21265053"
                           y3="6.52387"
                           yFract="0.75945936"
                           z3="7.41948"
                           zFract="0.86371947"/>
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                           x3="7.50867"
                           xFract="0.87410229"
                           y3="3.98686"
                           yFract="0.46411994"
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                           xFract="0.2977282"
                           y3="5.81684"
                           yFract="0.6771523"
                           z3="2.18204"
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                           id="a43"
                           x3="0.52587"
                           xFract="0.06121779"
                           y3="7.85496"
                           yFract="0.91441474"
                           z3="4.35068"
                           zFract="0.5064731"/>
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                           x3="1.89844"
                           xFract="0.22100195"
                           y3="2.81978"
                           yFract="0.32825735"
                           z3="6.3312"
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                           xFract="0.03571882"
                           y3="0.13702"
                           yFract="0.01595083"
                           z3="0.11223"
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                           x3="1.54847"
                           xFract="0.18026111"
                           y3="2.0747"
                           yFract="0.2415208"
                           z3="1.30773"
                           zFract="0.15223599"/>
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                           x3="6.8205"
                           xFract="0.79399077"
                           y3="1.72573"
                           yFract="0.20089637"
                           z3="4.92606"
                           zFract="0.57345446"/>
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                           x3="5.00066"
                           xFract="0.58213883"
                           y3="4.3596"
                           yFract="0.50751149"
                           z3="4.58489"
                           zFract="0.53373804"/>
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                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
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                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O3O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;;;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.66561"
                           xFract="0.19389766"
                           y3="2.64105"
                           yFract="0.30745097"
                           z3="3.03417"
                           zFract="0.35321501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.69706"
                           xFract="0.66320842"
                           y3="5.2626"
                           yFract="0.61263189"
                           z3="3.18107"
                           zFract="0.37031599"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23641"
                           xFract="0.84240785"
                           y3="5.38538"
                           yFract="0.626925"
                           z3="0.99947"
                           zFract="0.1163507"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.9847"
                           xFract="0.81310568"
                           y3="2.93332"
                           yFract="0.34147482"
                           z3="3.20024"
                           zFract="0.37254762"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.29218"
                           xFract="0.73248777"
                           y3="3.33523"
                           yFract="0.38826213"
                           z3="0.81571"
                           zFract="0.09495876"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.93819"
                           xFract="0.92410374"
                           y3="1.20631"
                           yFract="0.14042944"
                           z3="1.29535"
                           zFract="0.1507948"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.75881"
                           xFract="0.67039689"
                           y3="0.48488"
                           yFract="0.05644604"
                           z3="4.0881"
                           zFract="0.47590553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.64744"
                           xFract="0.65743204"
                           y3="8.28273"
                           yFract="0.96421247"
                           z3="1.31019"
                           zFract="0.15252236"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13617"
                           xFract="0.94715107"
                           y3="6.89039"
                           yFract="0.80212683"
                           z3="2.8711"
                           zFract="0.33423164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07151"
                           xFract="0.35756185"
                           y3="7.61481"
                           yFract="0.8864583"
                           z3="8.43035"
                           zFract="0.98139727"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97909"
                           xFract="0.23039061"
                           y3="7.3629"
                           yFract="0.85713285"
                           z3="5.59766"
                           zFract="0.65163703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13644"
                           xFract="0.3651205"
                           y3="4.22502"
                           yFract="0.49184471"
                           z3="3.81451"
                           zFract="0.44405626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36885"
                           xFract="0.04293871"
                           y3="5.38689"
                           yFract="0.62710079"
                           z3="7.48635"
                           zFract="0.87150396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.83545"
                           xFract="0.79573113"
                           y3="2.65198"
                           yFract="0.30872335"
                           z3="6.55082"
                           zFract="0.76259667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.33127"
                           xFract="0.50421353"
                           y3="2.98308"
                           yFract="0.3472675"
                           z3="6.01618"
                           zFract="0.70035795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93483"
                           xFract="0.3416506"
                           y3="7.25101"
                           yFract="0.84410747"
                           z3="3.15115"
                           zFract="0.36683293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.22698"
                           xFract="0.14283569"
                           y3="6.91397"
                           yFract="0.80487183"
                           z3="1.19519"
                           zFract="0.13913494"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34958"
                           xFract="0.38993264"
                           y3="3.8767"
                           yFract="0.45129595"
                           z3="1.57714"
                           zFract="0.18359865"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.18636"
                           xFract="0.13810701"
                           y3="5.3869"
                           yFract="0.62710195"
                           z3="3.20827"
                           zFract="0.37348241"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.0748"
                           xFract="0.59076964"
                           y3="5.93897"
                           yFract="0.69136974"
                           z3="8.20223"
                           zFract="0.95484127"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79749"
                           xFract="0.79131212"
                           y3="5.79429"
                           yFract="0.6745272"
                           z3="5.25839"
                           zFract="0.61214179"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66746"
                           xFract="0.31052542"
                           y3="4.46652"
                           yFract="0.51995831"
                           z3="7.6028"
                           zFract="0.88506019"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.50173"
                           xFract="0.05840759"
                           y3="3.75136"
                           yFract="0.43670482"
                           z3="5.46761"
                           zFract="0.6364976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.31668"
                           xFract="0.38610268"
                           y3="0.89618"
                           yFract="0.10432646"
                           z3="5.68872"
                           zFract="0.66223754"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27674"
                           xFract="0.14862837"
                           y3="1.27756"
                           yFract="0.14872382"
                           z3="7.39576"
                           zFract="0.86095816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.66142"
                           xFract="0.54264708"
                           y3="7.62013"
                           yFract="0.88707761"
                           z3="5.55895"
                           zFract="0.6471307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60245"
                           xFract="0.88501944"
                           y3="7.58394"
                           yFract="0.88286465"
                           z3="7.89343"
                           zFract="0.91889312"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.61576"
                           xFract="0.53733169"
                           y3="2.82437"
                           yFract="0.32879169"
                           z3="3.32924"
                           zFract="0.38756481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.38943"
                           xFract="0.04533448"
                           y3="3.35507"
                           yFract="0.39057175"
                           z3="0.39096"
                           zFract="0.04551259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50784"
                           xFract="0.40835607"
                           y3="1.54664"
                           yFract="0.18004807"
                           z3="1.49004"
                           zFract="0.17345913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79101"
                           xFract="0.55773297"
                           y3="1.41851"
                           yFract="0.16513215"
                           z3="7.43003"
                           zFract="0.86494762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.23979"
                           xFract="0.02791453"
                           y3="1.08098"
                           yFract="0.12583947"
                           z3="4.42632"
                           zFract="0.51527853"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.17088"
                           xFract="0.71836694"
                           y3="6.70529"
                           yFract="0.78057889"
                           z3="2.11911"
                           zFract="0.24669068"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40283"
                           xFract="0.512544"
                           y3="3.93277"
                           yFract="0.45782319"
                           z3="8.14496"
                           zFract="0.94817433"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.91874"
                           xFract="0.45618992"
                           y3="8.54889"
                           yFract="0.99519679"
                           z3="4.08456"
                           zFract="0.47549343"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.10078"
                           xFract="0.94303123"
                           y3="4.67149"
                           yFract="0.54381936"
                           z3="4.09287"
                           zFract="0.47646082"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.33322"
                           xFract="0.50444054"
                           y3="0.41969"
                           yFract="0.04885712"
                           z3="0.33291"
                           zFract="0.03875485"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.12346"
                           xFract="0.71284667"
                           y3="1.57743"
                           yFract="0.18363241"
                           z3="2.07706"
                           zFract="0.24179554"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.20843"
                           xFract="0.72273823"
                           y3="6.85591"
                           yFract="0.79811293"
                           z3="6.84361"
                           zFract="0.79668106"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.82662"
                           xFract="0.21264122"
                           y3="6.51397"
                           yFract="0.75830687"
                           z3="7.41365"
                           zFract="0.86304078"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.50919"
                           xFract="0.87416282"
                           y3="3.97975"
                           yFract="0.46329224"
                           z3="7.76973"
                           zFract="0.90449291"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.56099"
                           xFract="0.29813099"
                           y3="5.8191"
                           yFract="0.67741539"
                           z3="2.17421"
                           zFract="0.253105"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52779"
                           xFract="0.0614413"
                           y3="7.83303"
                           yFract="0.91186181"
                           z3="4.35887"
                           zFract="0.50742651"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.88775"
                           xFract="0.21975751"
                           y3="2.82511"
                           yFract="0.32887783"
                           z3="6.33788"
                           zFract="0.73780781"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30683"
                           xFract="0.03571882"
                           y3="0.14358"
                           yFract="0.01671449"
                           z3="0.11294"
                           zFract="0.01314762"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54806"
                           xFract="0.18021338"
                           y3="2.06508"
                           yFract="0.24040092"
                           z3="1.30774"
                           zFract="0.15223715"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.82882"
                           xFract="0.79495932"
                           y3="1.73293"
                           yFract="0.20173454"
                           z3="4.91398"
                           zFract="0.5720482"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0081"
                           xFract="0.58300494"
                           y3="4.35338"
                           yFract="0.50678741"
                           z3="4.59138"
                           zFract="0.53449356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.66364"
                           xFract="0.19366832"
                           y3="2.64302"
                           yFract="0.3076803"
                           z3="3.02711"
                           zFract="0.35239314"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.69371"
                           xFract="0.66281844"
                           y3="5.26332"
                           yFract="0.61271571"
                           z3="3.1778"
                           zFract="0.36993532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23568"
                           xFract="0.84232287"
                           y3="5.38265"
                           yFract="0.6266072"
                           z3="1.00078"
                           zFract="0.1165032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98548"
                           xFract="0.81319648"
                           y3="2.93226"
                           yFract="0.34135142"
                           z3="3.20448"
                           zFract="0.3730412"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28964"
                           xFract="0.73219208"
                           y3="3.33215"
                           yFract="0.38790358"
                           z3="0.82572"
                           zFract="0.09612405"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.93555"
                           xFract="0.92379641"
                           y3="1.20983"
                           yFract="0.14083921"
                           z3="1.28912"
                           zFract="0.15006955"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76188"
                           xFract="0.67075427"
                           y3="0.47998"
                           yFract="0.05587562"
                           z3="4.08848"
                           zFract="0.47594976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.65365"
                           xFract="0.65815496"
                           y3="8.27948"
                           yFract="0.96383413"
                           z3="1.3159"
                           zFract="0.15318708"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13451"
                           xFract="0.94695782"
                           y3="6.88209"
                           yFract="0.80116061"
                           z3="2.86991"
                           zFract="0.33409311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07338"
                           xFract="0.35777954"
                           y3="7.62654"
                           yFract="0.88782382"
                           z3="8.42831"
                           zFract="0.98115979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98026"
                           xFract="0.23052682"
                           y3="7.37026"
                           yFract="0.85798965"
                           z3="5.60011"
                           zFract="0.65192224"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13658"
                           xFract="0.3651368"
                           y3="4.22961"
                           yFract="0.49237905"
                           z3="3.81781"
                           zFract="0.44444042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.36307"
                           xFract="0.04226585"
                           y3="5.38846"
                           yFract="0.62728356"
                           z3="7.49106"
                           zFract="0.87205227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.8437"
                           xFract="0.79669153"
                           y3="2.64123"
                           yFract="0.30747192"
                           z3="6.55284"
                           zFract="0.76283182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.3281"
                           xFract="0.5038445"
                           y3="2.98337"
                           yFract="0.34730126"
                           z3="6.01547"
                           zFract="0.70027529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.93874"
                           xFract="0.34210577"
                           y3="7.2552"
                           yFract="0.84459524"
                           z3="3.15259"
                           zFract="0.36700056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.23063"
                           xFract="0.14326059"
                           y3="6.91271"
                           yFract="0.80472515"
                           z3="1.19872"
                           zFract="0.13954587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34622"
                           xFract="0.3895415"
                           y3="3.87546"
                           yFract="0.4511516"
                           z3="1.57403"
                           zFract="0.18323661"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.19342"
                           xFract="0.13892889"
                           y3="5.38256"
                           yFract="0.62659672"
                           z3="3.20837"
                           zFract="0.37349405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.07875"
                           xFract="0.59122947"
                           y3="5.94419"
                           yFract="0.69197742"
                           z3="8.19362"
                           zFract="0.95383896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79739"
                           xFract="0.79130048"
                           y3="5.79451"
                           yFract="0.67455281"
                           z3="5.26364"
                           zFract="0.61275296"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.66364"
                           xFract="0.31008072"
                           y3="4.47259"
                           yFract="0.52066493"
                           z3="7.60897"
                           zFract="0.88577845"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.49286"
                           xFract="0.05737501"
                           y3="3.75735"
                           yFract="0.43740213"
                           z3="5.46438"
                           zFract="0.63612158"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.3123"
                           xFract="0.38559279"
                           y3="0.89424"
                           yFract="0.10410062"
                           z3="5.68823"
                           zFract="0.6621805"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27497"
                           xFract="0.14842232"
                           y3="1.27652"
                           yFract="0.14860276"
                           z3="7.3876"
                           zFract="0.86000824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.65144"
                           xFract="0.54148529"
                           y3="7.60437"
                           yFract="0.88524295"
                           z3="5.55778"
                           zFract="0.6469945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60353"
                           xFract="0.88514517"
                           y3="7.5905"
                           yFract="0.88362831"
                           z3="7.89723"
                           zFract="0.91933549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6179"
                           xFract="0.53758082"
                           y3="2.83138"
                           yFract="0.32960774"
                           z3="3.32358"
                           zFract="0.38690592"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.39497"
                           xFract="0.04597941"
                           y3="3.35819"
                           yFract="0.39093495"
                           z3="0.38669"
                           zFract="0.04501551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50433"
                           xFract="0.40794746"
                           y3="1.55257"
                           yFract="0.1807384"
                           z3="1.49262"
                           zFract="0.17375947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79049"
                           xFract="0.55767243"
                           y3="1.41924"
                           yFract="0.16521713"
                           z3="7.42937"
                           zFract="0.86487078"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.24385"
                           xFract="0.02838716"
                           y3="1.0760"
                           yFract="0.12525974"
                           z3="4.43068"
                           zFract="0.51578609"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.17458"
                           xFract="0.71879767"
                           y3="6.70342"
                           yFract="0.7803612"
                           z3="2.12226"
                           zFract="0.24705738"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40289"
                           xFract="0.51255099"
                           y3="3.92988"
                           yFract="0.45748676"
                           z3="8.13895"
                           zFract="0.94747469"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.92684"
                           xFract="0.45713286"
                           y3="8.54495"
                           yFract="0.99473813"
                           z3="4.0725"
                           zFract="0.47408949"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0977"
                           xFract="0.94267268"
                           y3="4.67169"
                           yFract="0.54384264"
                           z3="4.09422"
                           zFract="0.47661797"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.34748"
                           xFract="0.50610058"
                           y3="0.4233"
                           yFract="0.04927737"
                           z3="0.31546"
                           zFract="0.03672346"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.11458"
                           xFract="0.71181293"
                           y3="1.57142"
                           yFract="0.18293277"
                           z3="2.08692"
                           zFract="0.24294336"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.20224"
                           xFract="0.72201764"
                           y3="6.8533"
                           yFract="0.79780909"
                           z3="6.83865"
                           zFract="0.79610365"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.82715"
                           xFract="0.21270291"
                           y3="6.50404"
                           yFract="0.7571509"
                           z3="7.40765"
                           zFract="0.86234231"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51004"
                           xFract="0.87426177"
                           y3="3.97282"
                           yFract="0.46248551"
                           z3="7.77859"
                           zFract="0.90552432"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.5648"
                           xFract="0.29857452"
                           y3="5.82099"
                           yFract="0.67763541"
                           z3="2.16516"
                           zFract="0.25205147"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52988"
                           xFract="0.0616846"
                           y3="7.81084"
                           yFract="0.90927862"
                           z3="4.36684"
                           zFract="0.50835432"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.87718"
                           xFract="0.21852703"
                           y3="2.83017"
                           yFract="0.32946688"
                           z3="6.34503"
                           zFract="0.73864016"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30709"
                           xFract="0.03574908"
                           y3="0.14939"
                           yFract="0.01739085"
                           z3="0.11319"
                           zFract="0.01317672"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54768"
                           xFract="0.18016914"
                           y3="2.05572"
                           yFract="0.2393113"
                           z3="1.3075"
                           zFract="0.15220921"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.83809"
                           xFract="0.79603846"
                           y3="1.7404"
                           yFract="0.20260414"
                           z3="4.9020"
                           zFract="0.57065358"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.01513"
                           xFract="0.58382331"
                           y3="4.34684"
                           yFract="0.50602607"
                           z3="4.59849"
                           zFract="0.53532125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.66157"
                           xFract="0.19342735"
                           y3="2.64497"
                           yFract="0.3079073"
                           z3="3.02016"
                           zFract="0.35158407"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.69027"
                           xFract="0.66241798"
                           y3="5.26412"
                           yFract="0.61280884"
                           z3="3.1744"
                           zFract="0.36953952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23504"
                           xFract="0.84224836"
                           y3="5.38009"
                           yFract="0.62630918"
                           z3="1.00208"
                           zFract="0.11665454"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.9865"
                           xFract="0.81331523"
                           y3="2.93132"
                           yFract="0.34124199"
                           z3="3.20878"
                           zFract="0.37354178"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28695"
                           xFract="0.73187893"
                           y3="3.3289"
                           yFract="0.38752523"
                           z3="0.83572"
                           zFract="0.09728817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.93281"
                           xFract="0.92347744"
                           y3="1.21336"
                           yFract="0.14125015"
                           z3="1.28296"
                           zFract="0.14935245"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.76495"
                           xFract="0.67111166"
                           y3="0.47509"
                           yFract="0.05530637"
                           z3="4.08882"
                           zFract="0.47598934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.65999"
                           xFract="0.65889301"
                           y3="8.27609"
                           yFract="0.96343949"
                           z3="1.32168"
                           zFract="0.15385994"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13261"
                           xFract="0.94673664"
                           y3="6.8740"
                           yFract="0.80021883"
                           z3="2.86884"
                           zFract="0.33396855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07533"
                           xFract="0.35800654"
                           y3="7.63835"
                           yFract="0.88919865"
                           z3="8.42612"
                           zFract="0.98090484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98129"
                           xFract="0.23064672"
                           y3="7.37758"
                           yFract="0.85884179"
                           z3="5.60263"
                           zFract="0.6522156"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13656"
                           xFract="0.36513447"
                           y3="4.23455"
                           yFract="0.49295412"
                           z3="3.8215"
                           zFract="0.44486998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35712"
                           xFract="0.0415732"
                           y3="5.38998"
                           yFract="0.6274605"
                           z3="7.49582"
                           zFract="0.87260639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.85201"
                           xFract="0.79765892"
                           y3="2.63045"
                           yFract="0.30621699"
                           z3="6.55484"
                           zFract="0.76306465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.32493"
                           xFract="0.50347548"
                           y3="2.98401"
                           yFract="0.34737576"
                           z3="6.01462"
                           zFract="0.70017634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94285"
                           xFract="0.34258423"
                           y3="7.25959"
                           yFract="0.84510629"
                           z3="3.15416"
                           zFract="0.36718333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2342"
                           xFract="0.14367618"
                           y3="6.91152"
                           yFract="0.80458662"
                           z3="1.2021"
                           zFract="0.13993934"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.34291"
                           xFract="0.38915617"
                           y3="3.87435"
                           yFract="0.45102238"
                           z3="1.57064"
                           zFract="0.18284197"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.20021"
                           xFract="0.13971933"
                           y3="5.37789"
                           yFract="0.62605308"
                           z3="3.20866"
                           zFract="0.37352781"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.08273"
                           xFract="0.59169279"
                           y3="5.94929"
                           yFract="0.69257112"
                           z3="8.18488"
                           zFract="0.95282152"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79739"
                           xFract="0.79130048"
                           y3="5.79474"
                           yFract="0.67457958"
                           z3="5.26905"
                           zFract="0.61338275"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65976"
                           xFract="0.30962904"
                           y3="4.47871"
                           yFract="0.52137738"
                           z3="7.61514"
                           zFract="0.88649672"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.48408"
                           xFract="0.05635291"
                           y3="3.7633"
                           yFract="0.43809478"
                           z3="5.46096"
                           zFract="0.63572345"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.30765"
                           xFract="0.38505147"
                           y3="0.89239"
                           yFract="0.10388526"
                           z3="5.68768"
                           zFract="0.66211647"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27316"
                           xFract="0.14821161"
                           y3="1.27551"
                           yFract="0.14848518"
                           z3="7.37942"
                           zFract="0.85905598"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.64161"
                           xFract="0.54034095"
                           y3="7.58833"
                           yFract="0.8833757"
                           z3="5.55682"
                           zFract="0.64688275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60459"
                           xFract="0.88526856"
                           y3="7.59714"
                           yFract="0.88440129"
                           z3="7.9010"
                           zFract="0.91977436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62028"
                           xFract="0.53785788"
                           y3="2.83807"
                           yFract="0.33038654"
                           z3="3.31781"
                           zFract="0.38623422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.40053"
                           xFract="0.04662666"
                           y3="3.36127"
                           yFract="0.3912935"
                           z3="0.38242"
                           zFract="0.04451843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50064"
                           xFract="0.4075179"
                           y3="1.55854"
                           yFract="0.18143338"
                           z3="1.49527"
                           zFract="0.17406797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.7901"
                           xFract="0.55762703"
                           y3="1.41987"
                           yFract="0.16529047"
                           z3="7.42884"
                           zFract="0.86480909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.24782"
                           xFract="0.02884932"
                           y3="1.07099"
                           yFract="0.12467652"
                           z3="4.43513"
                           zFract="0.51630412"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.17924"
                           xFract="0.71934015"
                           y3="6.70112"
                           yFract="0.78009345"
                           z3="2.12552"
                           zFract="0.24743688"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40306"
                           xFract="0.51257078"
                           y3="3.92725"
                           yFract="0.45718059"
                           z3="8.13334"
                           zFract="0.94682162"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.93478"
                           xFract="0.45805718"
                           y3="8.54088"
                           yFract="0.99426433"
                           z3="4.06015"
                           zFract="0.4726518"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0946"
                           xFract="0.9423118"
                           y3="4.67192"
                           yFract="0.54386941"
                           z3="4.09576"
                           zFract="0.47679725"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.36116"
                           xFract="0.5076931"
                           y3="0.42642"
                           yFract="0.04964058"
                           z3="0.29749"
                           zFract="0.03463152"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.10596"
                           xFract="0.71080945"
                           y3="1.56562"
                           yFract="0.18225758"
                           z3="2.09667"
                           zFract="0.24407838"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.19554"
                           xFract="0.72123767"
                           y3="6.85064"
                           yFract="0.79749944"
                           z3="6.83325"
                           zFract="0.79547502"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.82834"
                           xFract="0.21284145"
                           y3="6.49413"
                           yFract="0.75599725"
                           z3="7.40154"
                           zFract="0.86163103"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5112"
                           xFract="0.87439681"
                           y3="3.9661"
                           yFract="0.46170322"
                           z3="7.78787"
                           zFract="0.90660463"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.56896"
                           xFract="0.2990588"
                           y3="5.82254"
                           yFract="0.67781585"
                           z3="2.15496"
                           zFract="0.25086406"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53211"
                           xFract="0.0619442"
                           y3="7.7885"
                           yFract="0.90667797"
                           z3="4.37457"
                           zFract="0.50925419"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.86673"
                           xFract="0.21731052"
                           y3="2.83498"
                           yFract="0.33002682"
                           z3="6.35264"
                           zFract="0.73952606"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30761"
                           xFract="0.03580962"
                           y3="0.15443"
                           yFract="0.01797757"
                           z3="0.11295"
                           zFract="0.01314878"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54734"
                           xFract="0.18012956"
                           y3="2.04666"
                           yFract="0.2382566"
                           z3="1.30699"
                           zFract="0.15214984"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.84827"
                           xFract="0.79722354"
                           y3="1.74808"
                           yFract="0.20349819"
                           z3="4.89014"
                           zFract="0.56927293"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.02175"
                           xFract="0.58459396"
                           y3="4.34001"
                           yFract="0.50523098"
                           z3="4.60616"
                           zFract="0.53621414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O3O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.65942"
                           xFract="0.19317706"
                           y3="2.64693"
                           yFract="0.30813547"
                           z3="3.0133"
                           zFract="0.35078548"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.68676"
                           xFract="0.66200937"
                           y3="5.26498"
                           yFract="0.61290895"
                           z3="3.1709"
                           zFract="0.36913208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23447"
                           xFract="0.84218201"
                           y3="5.37771"
                           yFract="0.62603212"
                           z3="1.00335"
                           zFract="0.11680238"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98776"
                           xFract="0.8134619"
                           y3="2.93049"
                           yFract="0.34114537"
                           z3="3.21314"
                           zFract="0.37404934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28411"
                           xFract="0.73154832"
                           y3="3.32547"
                           yFract="0.38712594"
                           z3="0.84571"
                           zFract="0.09845113"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.92996"
                           xFract="0.92314567"
                           y3="1.21692"
                           yFract="0.14166458"
                           z3="1.27686"
                           zFract="0.14864234"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7680"
                           xFract="0.67146672"
                           y3="0.47024"
                           yFract="0.05474177"
                           z3="4.08912"
                           zFract="0.47602427"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.66641"
                           xFract="0.65964038"
                           y3="8.27259"
                           yFract="0.96303205"
                           z3="1.32751"
                           zFract="0.15453862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.13047"
                           xFract="0.94648752"
                           y3="6.86614"
                           yFract="0.79930383"
                           z3="2.86789"
                           zFract="0.33385795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07734"
                           xFract="0.35824053"
                           y3="7.65022"
                           yFract="0.89058046"
                           z3="8.42375"
                           zFract="0.98062895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98217"
                           xFract="0.23074916"
                           y3="7.38486"
                           yFract="0.85968927"
                           z3="5.60522"
                           zFract="0.65251711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13639"
                           xFract="0.36511468"
                           y3="4.23984"
                           yFract="0.49356995"
                           z3="3.82559"
                           zFract="0.44534611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.35098"
                           xFract="0.04085842"
                           y3="5.39145"
                           yFract="0.62763163"
                           z3="7.50063"
                           zFract="0.87316633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.86037"
                           xFract="0.79863213"
                           y3="2.61964"
                           yFract="0.30495858"
                           z3="6.5568"
                           zFract="0.76329282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.32176"
                           xFract="0.50310645"
                           y3="2.98501"
                           yFract="0.34749217"
                           z3="6.01363"
                           zFract="0.70006109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.94714"
                           xFract="0.34308364"
                           y3="7.26414"
                           yFract="0.84563596"
                           z3="3.15585"
                           zFract="0.36738007"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.23769"
                           xFract="0.14408246"
                           y3="6.91041"
                           yFract="0.80445741"
                           z3="1.20531"
                           zFract="0.14031303"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33962"
                           xFract="0.38877318"
                           y3="3.87341"
                           yFract="0.45091295"
                           z3="1.56696"
                           zFract="0.18241357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.20672"
                           xFract="0.14047717"
                           y3="5.37291"
                           yFract="0.62547334"
                           z3="3.20915"
                           zFract="0.37358485"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.08672"
                           xFract="0.59215728"
                           y3="5.95426"
                           yFract="0.69314969"
                           z3="8.1760"
                           zFract="0.95178777"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79749"
                           xFract="0.79131212"
                           y3="5.79497"
                           yFract="0.67460636"
                           z3="5.27459"
                           zFract="0.61402768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65583"
                           xFract="0.30917154"
                           y3="4.48489"
                           yFract="0.5220968"
                           z3="7.6213"
                           zFract="0.88721382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.47539"
                           xFract="0.05534129"
                           y3="3.7692"
                           yFract="0.43878161"
                           z3="5.45737"
                           zFract="0.63530553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.30275"
                           xFract="0.38448105"
                           y3="0.89063"
                           yFract="0.10368037"
                           z3="5.68707"
                           zFract="0.66204546"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.27131"
                           xFract="0.14799625"
                           y3="1.27453"
                           yFract="0.14837109"
                           z3="7.37122"
                           zFract="0.8581014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.63194"
                           xFract="0.53921525"
                           y3="7.57204"
                           yFract="0.88147934"
                           z3="5.55605"
                           zFract="0.64679311"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60563"
                           xFract="0.88538963"
                           y3="7.60387"
                           yFract="0.88518475"
                           z3="7.90475"
                           zFract="0.92021091"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62291"
                           xFract="0.53816404"
                           y3="2.84442"
                           yFract="0.33112576"
                           z3="3.31194"
                           zFract="0.38555088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.40612"
                           xFract="0.0472774"
                           y3="3.3643"
                           yFract="0.39164623"
                           z3="0.37815"
                           zFract="0.04402135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4968"
                           xFract="0.40707088"
                           y3="1.56452"
                           yFract="0.18212953"
                           z3="1.49795"
                           zFract="0.17437995"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.78986"
                           xFract="0.55759909"
                           y3="1.4204"
                           yFract="0.16535217"
                           z3="7.4284"
                           zFract="0.86475786"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.25169"
                           xFract="0.02929984"
                           y3="1.06594"
                           yFract="0.12408863"
                           z3="4.43964"
                           zFract="0.51682914"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.18486"
                           xFract="0.71999439"
                           y3="6.6984"
                           yFract="0.77977681"
                           z3="2.12886"
                           zFract="0.2478257"/>
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                           id="a34"
                           x3="4.40331"
                           xFract="0.51259988"
                           y3="3.92487"
                           yFract="0.45690353"
                           z3="8.12811"
                           zFract="0.94621278"/>
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                           id="a35"
                           x3="3.94256"
                           xFract="0.45896287"
                           y3="8.53674"
                           yFract="0.99378238"
                           z3="4.04761"
                           zFract="0.47119199"/>
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                           xFract="0.94194627"
                           y3="4.6722"
                           yFract="0.54390201"
                           z3="4.09745"
                           zFract="0.47699398"/>
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                           x3="4.37422"
                           xFract="0.50921344"
                           y3="0.42902"
                           yFract="0.04994325"
                           z3="0.27929"
                           zFract="0.03251282"/>
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                           x3="6.09761"
                           xFract="0.70983741"
                           y3="1.56003"
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                           z3="2.10631"
                           zFract="0.2452006"/>
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                           xFract="0.72040649"
                           y3="6.84796"
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                           y3="6.48428"
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                           zFract="0.86091043"/>
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                           x3="7.51265"
                           xFract="0.87456561"
                           y3="3.95959"
                           yFract="0.46094537"
                           z3="7.79755"
                           zFract="0.9077315"/>
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                           x3="2.57343"
                           xFract="0.29957916"
                           y3="5.8238"
                           yFract="0.67796253"
                           z3="2.1437"
                           zFract="0.24955326"/>
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                           id="a43"
                           x3="0.53444"
                           xFract="0.06221544"
                           y3="7.76612"
                           yFract="0.90407266"
                           z3="4.38204"
                           zFract="0.51012379"/>
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                           x3="1.85638"
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                           y3="2.83956"
                           yFract="0.33055999"
                           z3="6.36065"
                           zFract="0.74045853"/>
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                           x3="0.30842"
                           xFract="0.03590391"
                           y3="0.15866"
                           yFract="0.01846999"
                           z3="0.11219"
                           zFract="0.01306031"/>
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                           x3="1.54701"
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                           y3="2.0379"
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                           zFract="0.5679109"/>
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                           y3="4.33293"
                           yFract="0.50440678"
                           z3="4.61433"
                           zFract="0.53716522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.65718"
                           xFract="0.1929163"
                           y3="2.64888"
                           yFract="0.30836248"
                           z3="3.00657"
                           zFract="0.35000203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.68315"
                           xFract="0.66158912"
                           y3="5.26587"
                           yFract="0.61301256"
                           z3="3.16733"
                           zFract="0.36871648"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23399"
                           xFract="0.84212613"
                           y3="5.37551"
                           yFract="0.62577601"
                           z3="1.00459"
                           zFract="0.11694673"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.98926"
                           xFract="0.81363652"
                           y3="2.92977"
                           yFract="0.34106155"
                           z3="3.21753"
                           zFract="0.37456039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.28113"
                           xFract="0.73120141"
                           y3="3.32186"
                           yFract="0.38670569"
                           z3="0.85567"
                           zFract="0.0996106"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.9270"
                           xFract="0.92280109"
                           y3="1.2205"
                           yFract="0.14208133"
                           z3="1.27084"
                           zFract="0.14794153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77105"
                           xFract="0.67182177"
                           y3="0.46544"
                           yFract="0.05418299"
                           z3="4.0894"
                           zFract="0.47605686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.67291"
                           xFract="0.66039706"
                           y3="8.26899"
                           yFract="0.96261296"
                           z3="1.33339"
                           zFract="0.15522313"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.12809"
                           xFract="0.94621046"
                           y3="6.8585"
                           yFract="0.79841444"
                           z3="2.86706"
                           zFract="0.33376133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0794"
                           xFract="0.35848034"
                           y3="7.66214"
                           yFract="0.8919681"
                           z3="8.42122"
                           zFract="0.98033442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98293"
                           xFract="0.23083764"
                           y3="7.39208"
                           yFract="0.86052977"
                           z3="5.60789"
                           zFract="0.65282793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13607"
                           xFract="0.36507743"
                           y3="4.24545"
                           yFract="0.49422302"
                           z3="3.83006"
                           zFract="0.44586647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.34468"
                           xFract="0.04012503"
                           y3="5.39287"
                           yFract="0.62779693"
                           z3="7.50547"
                           zFract="0.87372977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.86877"
                           xFract="0.79960999"
                           y3="2.60881"
                           yFract="0.30369783"
                           z3="6.55874"
                           zFract="0.76351866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.31859"
                           xFract="0.50273742"
                           y3="2.98635"
                           yFract="0.34764817"
                           z3="6.0125"
                           zFract="0.69992955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95159"
                           xFract="0.34360167"
                           y3="7.26882"
                           yFract="0.84618077"
                           z3="3.15762"
                           zFract="0.36758612"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2411"
                           xFract="0.14447943"
                           y3="6.90938"
                           yFract="0.8043375"
                           z3="1.20837"
                           zFract="0.14066925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33637"
                           xFract="0.38839484"
                           y3="3.87262"
                           yFract="0.45082098"
                           z3="1.56301"
                           zFract="0.18195374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.21294"
                           xFract="0.14120126"
                           y3="5.36762"
                           yFract="0.62485752"
                           z3="3.20982"
                           zFract="0.37366285"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.09073"
                           xFract="0.59262409"
                           y3="5.95909"
                           yFract="0.69371196"
                           z3="8.16701"
                           zFract="0.95074123"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79769"
                           xFract="0.7913354"
                           y3="5.79519"
                           yFract="0.67463197"
                           z3="5.28026"
                           zFract="0.61468773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.65188"
                           xFract="0.30871171"
                           y3="4.49112"
                           yFract="0.52282205"
                           z3="7.62744"
                           zFract="0.88792859"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.46682"
                           xFract="0.05434364"
                           y3="3.77504"
                           yFract="0.43946146"
                           z3="5.45363"
                           zFract="0.63487015"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.29761"
                           xFract="0.38388269"
                           y3="0.88895"
                           yFract="0.1034848"
                           z3="5.68638"
                           zFract="0.66196514"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26942"
                           xFract="0.14777623"
                           y3="1.27358"
                           yFract="0.1482605"
                           z3="7.36302"
                           zFract="0.85714682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.62243"
                           xFract="0.53810817"
                           y3="7.55553"
                           yFract="0.87955737"
                           z3="5.55545"
                           zFract="0.64672326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60663"
                           xFract="0.88550605"
                           y3="7.61065"
                           yFract="0.88597402"
                           z3="7.90845"
                           zFract="0.92064164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62577"
                           xFract="0.53849698"
                           y3="2.85045"
                           yFract="0.33182772"
                           z3="3.30597"
                           zFract="0.3848559"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.41172"
                           xFract="0.04792931"
                           y3="3.36726"
                           yFract="0.39199081"
                           z3="0.3739"
                           zFract="0.0435266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.49283"
                           xFract="0.40660872"
                           y3="1.57048"
                           yFract="0.18282334"
                           z3="1.50063"
                           zFract="0.17469194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.78976"
                           xFract="0.55758745"
                           y3="1.42087"
                           yFract="0.16540689"
                           z3="7.42802"
                           zFract="0.86471363"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.25547"
                           xFract="0.02973988"
                           y3="1.06083"
                           yFract="0.12349377"
                           z3="4.44422"
                           zFract="0.51736231"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.19143"
                           xFract="0.72075922"
                           y3="6.69526"
                           yFract="0.77941128"
                           z3="2.13229"
                           zFract="0.24822499"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40363"
                           xFract="0.51263713"
                           y3="3.92276"
                           yFract="0.4566579"
                           z3="8.12327"
                           zFract="0.94564935"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.95022"
                           xFract="0.45985459"
                           y3="8.53259"
                           yFract="0.99329927"
                           z3="4.03499"
                           zFract="0.46972287"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.08828"
                           xFract="0.94157608"
                           y3="4.67255"
                           yFract="0.54394275"
                           z3="4.09927"
                           zFract="0.47720585"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.38661"
                           xFract="0.51065579"
                           y3="0.43106"
                           yFract="0.05018073"
                           z3="0.26115"
                           zFract="0.0304011"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.08953"
                           xFract="0.7088968"
                           y3="1.55466"
                           yFract="0.1809817"
                           z3="2.11581"
                           zFract="0.24630652"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.18088"
                           xFract="0.71953107"
                           y3="6.84531"
                           yFract="0.79687896"
                           z3="6.82126"
                           zFract="0.79407924"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83273"
                           xFract="0.2133525"
                           y3="6.47452"
                           yFract="0.75371441"
                           z3="7.38912"
                           zFract="0.86018519"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51436"
                           xFract="0.87476467"
                           y3="3.9533"
                           yFract="0.46021314"
                           z3="7.8076"
                           zFract="0.90890145"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.57819"
                           xFract="0.30013328"
                           y3="5.82481"
                           yFract="0.67808011"
                           z3="2.13149"
                           zFract="0.24813186"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53681"
                           xFract="0.06249134"
                           y3="7.74381"
                           yFract="0.9014755"
                           z3="4.38919"
                           zFract="0.51095614"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.84613"
                           xFract="0.21491242"
                           y3="2.84396"
                           yFract="0.33107221"
                           z3="6.36903"
                           zFract="0.74143406"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.30952"
                           xFract="0.03603197"
                           y3="0.16207"
                           yFract="0.01886696"
                           z3="0.11091"
                           zFract="0.0129113"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54671"
                           xFract="0.18005622"
                           y3="2.02945"
                           yFract="0.23625314"
                           z3="1.30511"
                           zFract="0.15193099"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.87125"
                           xFract="0.7998987"
                           y3="1.76381"
                           yFract="0.20532935"
                           z3="4.86694"
                           zFract="0.56657216"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.03378"
                           xFract="0.58599441"
                           y3="4.32565"
                           yFract="0.50355929"
                           z3="4.62291"
                           zFract="0.53816404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.65485"
                           xFract="0.19264506"
                           y3="2.65084"
                           yFract="0.30859064"
                           z3="2.99997"
                           zFract="0.3492337"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67945"
                           xFract="0.6611584"
                           y3="5.26679"
                           yFract="0.61311966"
                           z3="3.1637"
                           zFract="0.36829391"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23358"
                           xFract="0.8420784"
                           y3="5.37347"
                           yFract="0.62553853"
                           z3="1.00579"
                           zFract="0.11708643"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.9910"
                           xFract="0.81383908"
                           y3="2.92918"
                           yFract="0.34099287"
                           z3="3.22195"
                           zFract="0.37507493"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.27801"
                           xFract="0.7308382"
                           y3="3.31809"
                           yFract="0.38626682"
                           z3="0.8656"
                           zFract="0.10076657"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.92392"
                           xFract="0.92244254"
                           y3="1.2241"
                           yFract="0.14250042"
                           z3="1.2649"
                           zFract="0.14725004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7741"
                           xFract="0.67217683"
                           y3="0.46068"
                           yFract="0.05362886"
                           z3="4.08968"
                           zFract="0.47608946"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.67945"
                           xFract="0.6611584"
                           y3="8.26532"
                           yFract="0.96218573"
                           z3="1.33928"
                           zFract="0.1559088"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.12549"
                           xFract="0.94590778"
                           y3="6.85109"
                           yFract="0.79755182"
                           z3="2.86637"
                           zFract="0.33368101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08151"
                           xFract="0.35872597"
                           y3="7.67408"
                           yFract="0.89335806"
                           z3="8.41851"
                           zFract="0.98001894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98355"
                           xFract="0.23090981"
                           y3="7.39923"
                           yFract="0.86136211"
                           z3="5.61063"
                           zFract="0.6531469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13563"
                           xFract="0.36502621"
                           y3="4.25137"
                           yFract="0.49491218"
                           z3="3.83491"
                           zFract="0.44643107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33822"
                           xFract="0.039373"
                           y3="5.39426"
                           yFract="0.62795875"
                           z3="7.51034"
                           zFract="0.8742967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.87721"
                           xFract="0.80059251"
                           y3="2.59798"
                           yFract="0.30243708"
                           z3="6.56065"
                           zFract="0.763741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.31544"
                           xFract="0.50237072"
                           y3="2.98805"
                           yFract="0.34784607"
                           z3="6.01125"
                           zFract="0.69978403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.95618"
                           xFract="0.34413601"
                           y3="7.27359"
                           yFract="0.84673606"
                           z3="3.15945"
                           zFract="0.36779915"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.24442"
                           xFract="0.14486592"
                           y3="6.90844"
                           yFract="0.80422807"
                           z3="1.21125"
                           zFract="0.14100452"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.33316"
                           xFract="0.38802115"
                           y3="3.87201"
                           yFract="0.45074997"
                           z3="1.55879"
                           zFract="0.18146248"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.21889"
                           xFract="0.14189391"
                           y3="5.36206"
                           yFract="0.62421027"
                           z3="3.21066"
                           zFract="0.37376063"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.09474"
                           xFract="0.59309091"
                           y3="5.96377"
                           yFract="0.69425677"
                           z3="8.15792"
                           zFract="0.94968304"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.7980"
                           xFract="0.79137149"
                           y3="5.79539"
                           yFract="0.67465525"
                           z3="5.28605"
                           zFract="0.61536176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.6479"
                           xFract="0.30824839"
                           y3="4.4974"
                           yFract="0.52355312"
                           z3="7.63356"
                           zFract="0.88864103"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.45839"
                           xFract="0.05336228"
                           y3="3.78079"
                           yFract="0.44013083"
                           z3="5.44974"
                           zFract="0.63441731"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.29226"
                           xFract="0.38325988"
                           y3="0.88734"
                           yFract="0.10329738"
                           z3="5.68561"
                           zFract="0.6618755"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26749"
                           xFract="0.14755155"
                           y3="1.27265"
                           yFract="0.14815224"
                           z3="7.35481"
                           zFract="0.85619108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.61307"
                           xFract="0.53701855"
                           y3="7.53883"
                           yFract="0.87761329"
                           z3="5.55501"
                           zFract="0.64667204"/>
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                           id="a27"
                           x3="7.60757"
                           xFract="0.88561547"
                           y3="7.61747"
                           yFract="0.88676796"
                           z3="7.9121"
                           zFract="0.92106654"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.62887"
                           xFract="0.53885786"
                           y3="2.85614"
                           yFract="0.33249011"
                           z3="3.29992"
                           zFract="0.3841516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.41735"
                           xFract="0.04858471"
                           y3="3.37016"
                           yFract="0.39232841"
                           z3="0.36968"
                           zFract="0.04303534"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48875"
                           xFract="0.40613376"
                           y3="1.57638"
                           yFract="0.18351018"
                           z3="1.50329"
                           zFract="0.1750016"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.78981"
                           xFract="0.55759327"
                           y3="1.4213"
                           yFract="0.16545694"
                           z3="7.42766"
                           zFract="0.86467172"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.25916"
                           xFract="0.03016944"
                           y3="1.05565"
                           yFract="0.12289075"
                           z3="4.44886"
                           zFract="0.51790247"/>
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                           id="a33"
                           x3="6.19893"
                           xFract="0.72163231"
                           y3="6.69174"
                           yFract="0.77900151"
                           z3="2.13577"
                           zFract="0.24863011"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40401"
                           xFract="0.51268137"
                           y3="3.92091"
                           yFract="0.45644254"
                           z3="8.1188"
                           zFract="0.94512898"/>
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                           id="a35"
                           x3="3.95777"
                           xFract="0.4607335"
                           y3="8.52849"
                           yFract="0.99282198"
                           z3="4.02243"
                           zFract="0.46826073"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.08503"
                           xFract="0.94119774"
                           y3="4.6730"
                           yFract="0.54399514"
                           z3="4.10118"
                           zFract="0.4774282"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.39831"
                           xFract="0.51201782"
                           y3="0.4325"
                           yFract="0.05034836"
                           z3="0.24335"
                           zFract="0.02832896"/>
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                           id="a38"
                           x3="6.08175"
                           xFract="0.70799111"
                           y3="1.54952"
                           yFract="0.18038334"
                           z3="2.12515"
                           zFract="0.24739381"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17307"
                           xFract="0.71862189"
                           y3="6.84276"
                           yFract="0.79658211"
                           z3="6.81475"
                           zFract="0.7933214"/>
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                           x3="1.83596"
                           xFract="0.21372851"
                           y3="6.46489"
                           yFract="0.75259335"
                           z3="7.38289"
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                           xFract="0.87499051"
                           y3="3.94723"
                           yFract="0.45950651"
                           z3="7.81799"
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                           xFract="0.30071767"
                           y3="5.82561"
                           yFract="0.67817324"
                           z3="2.11845"
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                           x3="0.53919"
                           xFract="0.0627684"
                           y3="7.72165"
                           yFract="0.8988958"
                           z3="4.3960"
                           zFract="0.51174891"/>
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                           x3="1.83598"
                           xFract="0.21373084"
                           y3="2.8482"
                           yFract="0.33156579"
                           z3="6.37774"
                           zFract="0.74244801"/>
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                           y3="0.16465"
                           yFract="0.0191673"
                           z3="0.1091"
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                           x3="1.5464"
                           xFract="0.18002013"
                           y3="2.02132"
                           yFract="0.23530671"
                           z3="1.30371"
                           zFract="0.15176801"/>
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                           x3="6.88397"
                           xFract="0.80137946"
                           y3="1.7717"
                           yFract="0.20624785"
                           z3="4.85566"
                           zFract="0.56525903"/>
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                           x3="5.0392"
                           xFract="0.58662536"
                           y3="4.31821"
                           yFract="0.50269319"
                           z3="4.63183"
                           zFract="0.53920244"/>
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                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1OO4O4O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.65246"
                           xFract="0.19236683"
                           y3="2.65281"
                           yFract="0.30881998"
                           z3="2.99351"
                           zFract="0.34848168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67566"
                           xFract="0.6607172"
                           y3="5.26772"
                           yFract="0.61322792"
                           z3="3.16005"
                           zFract="0.367869"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23325"
                           xFract="0.84203998"
                           y3="5.37159"
                           yFract="0.62531968"
                           z3="1.00696"
                           zFract="0.11722263"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.99297"
                           xFract="0.81406841"
                           y3="2.92871"
                           yFract="0.34093816"
                           z3="3.22639"
                           zFract="0.3755918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.27475"
                           xFract="0.7304587"
                           y3="3.31416"
                           yFract="0.38580932"
                           z3="0.87549"
                           zFract="0.10191789"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.92074"
                           xFract="0.92207234"
                           y3="1.22772"
                           yFract="0.14292183"
                           z3="1.25906"
                           zFract="0.14657019"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.77715"
                           xFract="0.67253189"
                           y3="0.45598"
                           yFract="0.05308173"
                           z3="4.08995"
                           zFract="0.47612089"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.68601"
                           xFract="0.66192206"
                           y3="8.26158"
                           yFract="0.96175035"
                           z3="1.34517"
                           zFract="0.15659447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.12268"
                           xFract="0.94558066"
                           y3="6.84391"
                           yFract="0.79671598"
                           z3="2.86581"
                           zFract="0.33361582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08365"
                           xFract="0.35897509"
                           y3="7.68602"
                           yFract="0.89474803"
                           z3="8.41563"
                           zFract="0.97968368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98405"
                           xFract="0.23096802"
                           y3="7.4063"
                           yFract="0.86218515"
                           z3="5.61345"
                           zFract="0.65347518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13507"
                           xFract="0.36496102"
                           y3="4.25757"
                           yFract="0.49563394"
                           z3="3.84011"
                           zFract="0.44703642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.33159"
                           xFract="0.03860119"
                           y3="5.3956"
                           yFract="0.62811474"
                           z3="7.51523"
                           zFract="0.87486595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.88569"
                           xFract="0.80157969"
                           y3="2.58716"
                           yFract="0.3011775"
                           z3="6.56252"
                           zFract="0.7639587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.31229"
                           xFract="0.50200402"
                           y3="2.99009"
                           yFract="0.34808355"
                           z3="6.00987"
                           zFract="0.69962338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96089"
                           xFract="0.34468431"
                           y3="7.27841"
                           yFract="0.84729717"
                           z3="3.16131"
                           zFract="0.36801568"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.24766"
                           xFract="0.14524309"
                           y3="6.90759"
                           yFract="0.80412912"
                           z3="1.21395"
                           zFract="0.14131883"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32999"
                           xFract="0.38765212"
                           y3="3.87159"
                           yFract="0.45070108"
                           z3="1.55433"
                           zFract="0.18094328"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.22455"
                           xFract="0.1425528"
                           y3="5.35624"
                           yFract="0.62353275"
                           z3="3.21166"
                           zFract="0.37387705"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.09873"
                           xFract="0.59355539"
                           y3="5.96829"
                           yFract="0.69478296"
                           z3="8.14873"
                           zFract="0.94861321"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79841"
                           xFract="0.79141922"
                           y3="5.79558"
                           yFract="0.67467737"
                           z3="5.29193"
                           zFract="0.61604627"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.64392"
                           xFract="0.30778507"
                           y3="4.50373"
                           yFract="0.52429001"
                           z3="7.63965"
                           zFract="0.88934998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.45012"
                           xFract="0.05239955"
                           y3="3.78646"
                           yFract="0.44079089"
                           z3="5.44573"
                           zFract="0.63395049"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.28671"
                           xFract="0.3826138"
                           y3="0.8858"
                           yFract="0.1031181"
                           z3="5.68476"
                           zFract="0.66177655"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26552"
                           xFract="0.14732222"
                           y3="1.27174"
                           yFract="0.1480463"
                           z3="7.34662"
                           zFract="0.85523766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.60387"
                           xFract="0.53594755"
                           y3="7.52198"
                           yFract="0.87565174"
                           z3="5.55471"
                           zFract="0.64663712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60845"
                           xFract="0.88571792"
                           y3="7.62433"
                           yFract="0.88756655"
                           z3="7.91568"
                           zFract="0.9214833"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63217"
                           xFract="0.53924202"
                           y3="2.86152"
                           yFract="0.33311641"
                           z3="3.29377"
                           zFract="0.38343567"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.42301"
                           xFract="0.04924361"
                           y3="3.37298"
                           yFract="0.39265669"
                           z3="0.36551"
                           zFract="0.0425499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4846"
                           xFract="0.40565065"
                           y3="1.58219"
                           yFract="0.18418653"
                           z3="1.50592"
                           zFract="0.17530776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79004"
                           xFract="0.55762005"
                           y3="1.42171"
                           yFract="0.16550467"
                           z3="7.42728"
                           zFract="0.86462748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.26276"
                           xFract="0.03058852"
                           y3="1.0504"
                           yFract="0.12227958"
                           z3="4.45355"
                           zFract="0.51844844"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.20735"
                           xFract="0.7226125"
                           y3="6.68785"
                           yFract="0.77854866"
                           z3="2.13928"
                           zFract="0.24903872"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40442"
                           xFract="0.5127291"
                           y3="3.91932"
                           yFract="0.45625744"
                           z3="8.11469"
                           zFract="0.94465053"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.96524"
                           xFract="0.4616031"
                           y3="8.52449"
                           yFract="0.99235633"
                           z3="4.01001"
                           zFract="0.46681488"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.08172"
                           xFract="0.94081241"
                           y3="4.67357"
                           yFract="0.5440615"
                           z3="4.10314"
                           zFract="0.47765637"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.40929"
                           xFract="0.51329603"
                           y3="0.43325"
                           yFract="0.05043567"
                           z3="0.22618"
                           zFract="0.02633016"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.07425"
                           xFract="0.70711801"
                           y3="1.54462"
                           yFract="0.17981292"
                           z3="2.13431"
                           zFract="0.24846015"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16502"
                           xFract="0.71768477"
                           y3="6.84033"
                           yFract="0.79629922"
                           z3="6.80794"
                           zFract="0.79252863"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.83987"
                           xFract="0.21418368"
                           y3="6.4554"
                           yFract="0.7514886"
                           z3="7.37668"
                           zFract="0.85873701"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51845"
                           xFract="0.8752408"
                           y3="3.9414"
                           yFract="0.45882783"
                           z3="7.8287"
                           zFract="0.91135775"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.58844"
                           xFract="0.30132651"
                           y3="5.82624"
                           yFract="0.67824658"
                           z3="2.10469"
                           zFract="0.24501201"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54152"
                           xFract="0.06303964"
                           y3="7.69975"
                           yFract="0.89634637"
                           z3="4.40243"
                           zFract="0.51249744"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.82592"
                           xFract="0.21255973"
                           y3="2.8523"
                           yFract="0.33204309"
                           z3="6.38674"
                           zFract="0.74349572"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.31263"
                           xFract="0.03639401"
                           y3="0.16638"
                           yFract="0.01936869"
                           z3="0.10676"
                           zFract="0.01242819"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5461"
                           xFract="0.17998521"
                           y3="2.01353"
                           yFract="0.23439986"
                           z3="1.30202"
                           zFract="0.15157127"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.89743"
                           xFract="0.80294637"
                           y3="1.7795"
                           yFract="0.20715586"
                           z3="4.84467"
                           zFract="0.56397966"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.04422"
                           xFract="0.58720975"
                           y3="4.31066"
                           yFract="0.50181427"
                           z3="4.64101"
                           zFract="0.54027111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1OO4O4O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;s5;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.64998"
                           xFract="0.19207813"
                           y3="2.65479"
                           yFract="0.30905047"
                           z3="2.98721"
                           zFract="0.34774828"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.67178"
                           xFract="0.66026552"
                           y3="5.26863"
                           yFract="0.61333386"
                           z3="3.15639"
                           zFract="0.36744293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2330"
                           xFract="0.84201088"
                           y3="5.36988"
                           yFract="0.62512061"
                           z3="1.00808"
                           zFract="0.11735301"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.99519"
                           xFract="0.81432685"
                           y3="2.92837"
                           yFract="0.34089858"
                           z3="3.23083"
                           zFract="0.37610867"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.27135"
                           xFract="0.7300629"
                           y3="3.31007"
                           yFract="0.38533319"
                           z3="0.88532"
                           zFract="0.10306223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.91745"
                           xFract="0.92168935"
                           y3="1.23136"
                           yFract="0.14334557"
                           z3="1.25332"
                           zFract="0.14590199"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78021"
                           xFract="0.67288811"
                           y3="0.45135"
                           yFract="0.05254274"
                           z3="4.09025"
                           zFract="0.47615581"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.69257"
                           xFract="0.66268573"
                           y3="8.25781"
                           yFract="0.96131147"
                           z3="1.35103"
                           zFract="0.15727664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.11968"
                           xFract="0.94523143"
                           y3="6.83696"
                           yFract="0.79590691"
                           z3="2.86539"
                           zFract="0.33356692"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08582"
                           xFract="0.35922771"
                           y3="7.69794"
                           yFract="0.89613566"
                           z3="8.41259"
                           zFract="0.97932978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98442"
                           xFract="0.23101109"
                           y3="7.41327"
                           yFract="0.86299654"
                           z3="5.61635"
                           zFract="0.65381278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13442"
                           xFract="0.36488535"
                           y3="4.26403"
                           yFract="0.49638596"
                           z3="3.84567"
                           zFract="0.44768367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.32483"
                           xFract="0.03781424"
                           y3="5.3969"
                           yFract="0.62826608"
                           z3="7.52014"
                           zFract="0.87543754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.89417"
                           xFract="0.80256687"
                           y3="2.57637"
                           yFract="0.29992141"
                           z3="6.56437"
                           zFract="0.76417406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.30916"
                           xFract="0.50163965"
                           y3="2.99246"
                           yFract="0.34835945"
                           z3="6.00838"
                           zFract="0.69944993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.96569"
                           xFract="0.34524309"
                           y3="7.28324"
                           yFract="0.84785944"
                           z3="3.16318"
                           zFract="0.36823337"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.25079"
                           xFract="0.14560746"
                           y3="6.90683"
                           yFract="0.80404065"
                           z3="1.21647"
                           zFract="0.14161219"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32686"
                           xFract="0.38728775"
                           y3="3.87136"
                           yFract="0.4506743"
                           z3="1.54963"
                           zFract="0.18039615"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.22994"
                           xFract="0.14318027"
                           y3="5.35019"
                           yFract="0.62282845"
                           z3="3.21278"
                           zFract="0.37400743"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.10271"
                           xFract="0.59401871"
                           y3="5.97264"
                           yFract="0.69528935"
                           z3="8.13948"
                           zFract="0.94753639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79893"
                           xFract="0.79147975"
                           y3="5.79573"
                           yFract="0.67469483"
                           z3="5.29789"
                           zFract="0.61674008"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63993"
                           xFract="0.30732058"
                           y3="4.51008"
                           yFract="0.52502923"
                           z3="7.6457"
                           zFract="0.89005428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.44203"
                           xFract="0.05145777"
                           y3="3.79202"
                           yFract="0.44143814"
                           z3="5.44162"
                           zFract="0.63347204"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.28099"
                           xFract="0.38194792"
                           y3="0.88433"
                           yFract="0.10294698"
                           z3="5.68382"
                           zFract="0.66166712"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26351"
                           xFract="0.14708823"
                           y3="1.27085"
                           yFract="0.1479427"
                           z3="7.33845"
                           zFract="0.85428657"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.59484"
                           xFract="0.53489635"
                           y3="7.5050"
                           yFract="0.87367505"
                           z3="5.55456"
                           zFract="0.64661965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60926"
                           xFract="0.88581221"
                           y3="7.63119"
                           yFract="0.88836513"
                           z3="7.91919"
                           zFract="0.92189191"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63569"
                           xFract="0.53965179"
                           y3="2.86658"
                           yFract="0.33370545"
                           z3="3.28756"
                           zFract="0.38271275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.42868"
                           xFract="0.04990367"
                           y3="3.3757"
                           yFract="0.39297334"
                           z3="0.36138"
                           zFract="0.04206911"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48038"
                           xFract="0.40515938"
                           y3="1.58789"
                           yFract="0.18485008"
                           z3="1.50849"
                           zFract="0.17560694"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79043"
                           xFract="0.55766545"
                           y3="1.42214"
                           yFract="0.16555473"
                           z3="7.42684"
                           zFract="0.86457626"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.26627"
                           xFract="0.03099713"
                           y3="1.04506"
                           yFract="0.12165794"
                           z3="4.45829"
                           zFract="0.51900023"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.21664"
                           xFract="0.72369398"
                           y3="6.68363"
                           yFract="0.7780574"
                           z3="2.1428"
                           zFract="0.24944849"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40484"
                           xFract="0.51277799"
                           y3="3.91799"
                           yFract="0.45610261"
                           z3="8.11095"
                           zFract="0.94421515"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.97268"
                           xFract="0.46246921"
                           y3="8.52068"
                           yFract="0.9919128"
                           z3="3.99788"
                           zFract="0.4654028"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0783"
                           xFract="0.94041428"
                           y3="4.67428"
                           yFract="0.54414415"
                           z3="4.10511"
                           zFract="0.4778857"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.41951"
                           xFract="0.51448576"
                           y3="0.43322"
                           yFract="0.05043218"
                           z3="0.20993"
                           zFract="0.02443845"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.06705"
                           xFract="0.70627984"
                           y3="1.53996"
                           yFract="0.17927044"
                           z3="2.14325"
                           zFract="0.24950087"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15679"
                           xFract="0.71672669"
                           y3="6.83809"
                           yFract="0.79603846"
                           z3="6.80087"
                           zFract="0.79170559"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84444"
                           xFract="0.21471569"
                           y3="6.44609"
                           yFract="0.7504048"
                           z3="7.37055"
                           zFract="0.85802341"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.52076"
                           xFract="0.87550971"
                           y3="3.93582"
                           yFract="0.45817825"
                           z3="7.83968"
                           zFract="0.91263596"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.59384"
                           xFract="0.30195514"
                           y3="5.82673"
                           yFract="0.67830362"
                           z3="2.09035"
                           zFract="0.24334266"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54376"
                           xFract="0.06330041"
                           y3="7.67817"
                           yFract="0.89383419"
                           z3="4.40844"
                           zFract="0.51319708"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.81596"
                           xFract="0.21140026"
                           y3="2.85632"
                           yFract="0.33251106"
                           z3="6.39597"
                           zFract="0.74457021"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.31463"
                           xFract="0.03662683"
                           y3="0.16729"
                           yFract="0.01947463"
                           z3="0.1039"
                           zFract="0.01209525"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54578"
                           xFract="0.17994796"
                           y3="2.00607"
                           yFract="0.23353142"
                           z3="1.30001"
                           zFract="0.15133728"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.91159"
                           xFract="0.80459477"
                           y3="1.78711"
                           yFract="0.20804176"
                           z3="4.8340"
                           zFract="0.56273754"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.04884"
                           xFract="0.58774758"
                           y3="4.30306"
                           yFract="0.50092954"
                           z3="4.65036"
                           zFract="0.54135956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1OO4O4O1O4O1OO0O3O3O4/rB:;s2;s2;s3s4;s5;;;s3;;;s1;;;s14;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.64744"
                           xFract="0.19178244"
                           y3="2.6568"
                           yFract="0.30928446"
                           z3="2.98108"
                           zFract="0.34703467"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.6678"
                           xFract="0.65980219"
                           y3="5.26951"
                           yFract="0.6134363"
                           z3="3.15276"
                           zFract="0.36702035"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23282"
                           xFract="0.84198993"
                           y3="5.36833"
                           yFract="0.62494017"
                           z3="1.00915"
                           zFract="0.11747757"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.99763"
                           xFract="0.8146109"
                           y3="2.92818"
                           yFract="0.34087646"
                           z3="3.23525"
                           zFract="0.37662321"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26782"
                           xFract="0.72965196"
                           y3="3.30585"
                           yFract="0.38484193"
                           z3="0.89509"
                           zFract="0.10419957"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.91406"
                           xFract="0.92129471"
                           y3="1.23501"
                           yFract="0.14377048"
                           z3="1.24768"
                           zFract="0.14524542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78328"
                           xFract="0.6732455"
                           y3="0.44681"
                           yFract="0.05201422"
                           z3="4.09057"
                           zFract="0.47619307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.69913"
                           xFract="0.6634494"
                           y3="8.25401"
                           yFract="0.9608691"
                           z3="1.35686"
                           zFract="0.15795533"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.11649"
                           xFract="0.94486007"
                           y3="6.83026"
                           yFract="0.79512695"
                           z3="2.86512"
                           zFract="0.33353549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0880"
                           xFract="0.35948149"
                           y3="7.70983"
                           yFract="0.89751981"
                           z3="8.40937"
                           zFract="0.97895494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98467"
                           xFract="0.2310402"
                           y3="7.42013"
                           yFract="0.86379513"
                           z3="5.61933"
                           zFract="0.65415969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13368"
                           xFract="0.36479921"
                           y3="4.27073"
                           yFract="0.49716592"
                           z3="3.85157"
                           zFract="0.4483705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31793"
                           xFract="0.03701099"
                           y3="5.39817"
                           yFract="0.62841392"
                           z3="7.52506"
                           zFract="0.87601029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.90267"
                           xFract="0.80355637"
                           y3="2.56562"
                           yFract="0.29866998"
                           z3="6.56619"
                           zFract="0.76438593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.30604"
                           xFract="0.50127645"
                           y3="2.99515"
                           yFract="0.3486726"
                           z3="6.00678"
                           zFract="0.69926367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.97057"
                           xFract="0.34581118"
                           y3="7.28803"
                           yFract="0.84841706"
                           z3="3.16503"
                           zFract="0.36844873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.25384"
                           xFract="0.14596252"
                           y3="6.90617"
                           yFract="0.80396382"
                           z3="1.21881"
                           zFract="0.1418846"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32377"
                           xFract="0.38692804"
                           y3="3.87133"
                           yFract="0.45067081"
                           z3="1.54471"
                           zFract="0.1798234"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.23505"
                           xFract="0.14377513"
                           y3="5.34393"
                           yFract="0.62209971"
                           z3="3.21403"
                           zFract="0.37415294"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.10665"
                           xFract="0.59447738"
                           y3="5.97681"
                           yFract="0.69577479"
                           z3="8.13018"
                           zFract="0.94645376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.79955"
                           xFract="0.79155193"
                           y3="5.79586"
                           yFract="0.67470997"
                           z3="5.30391"
                           zFract="0.61744089"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.63595"
                           xFract="0.30685726"
                           y3="4.51647"
                           yFract="0.52577311"
                           z3="7.65171"
                           zFract="0.89075392"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.43415"
                           xFract="0.05054044"
                           y3="3.79746"
                           yFract="0.44207143"
                           z3="5.43742"
                           zFract="0.63298311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.2751"
                           xFract="0.38126225"
                           y3="0.88293"
                           yFract="0.102784"
                           z3="5.68279"
                           zFract="0.66154722"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.26145"
                           xFract="0.14684842"
                           y3="1.26998"
                           yFract="0.14784142"
                           z3="7.33032"
                           zFract="0.85334014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.58597"
                           xFract="0.53386377"
                           y3="7.48794"
                           yFract="0.87168906"
                           z3="5.55452"
                           zFract="0.646615"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60998"
                           xFract="0.88589603"
                           y3="7.63804"
                           yFract="0.88916256"
                           z3="7.9226"
                           zFract="0.92228887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.63939"
                           xFract="0.54008252"
                           y3="2.87133"
                           yFract="0.33425841"
                           z3="3.28129"
                           zFract="0.38198284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.43438"
                           xFract="0.05056722"
                           y3="3.37832"
                           yFract="0.39327834"
                           z3="0.35733"
                           zFract="0.04159764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47613"
                           xFract="0.40466463"
                           y3="1.59345"
                           yFract="0.18549734"
                           z3="1.51098"
                           zFract="0.17589681"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.7910"
                           xFract="0.5577318"
                           y3="1.42261"
                           yFract="0.16560944"
                           z3="7.42629"
                           zFract="0.86451223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.26969"
                           xFract="0.03139526"
                           y3="1.03963"
                           yFract="0.12102582"
                           z3="4.46307"
                           zFract="0.51955669"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.22679"
                           xFract="0.72487556"
                           y3="6.67912"
                           yFract="0.77753238"
                           z3="2.14629"
                           zFract="0.24985477"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40527"
                           xFract="0.51282805"
                           y3="3.91693"
                           yFract="0.45597922"
                           z3="8.10757"
                           zFract="0.94382167"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.9801"
                           xFract="0.46333299"
                           y3="8.51712"
                           yFract="0.99149837"
                           z3="3.98612"
                           zFract="0.46403379"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.07478"
                           xFract="0.94000451"
                           y3="4.67515"
                           yFract="0.54424543"
                           z3="4.10706"
                           zFract="0.47811271"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.42898"
                           xFract="0.51558819"
                           y3="0.43235"
                           yFract="0.0503309"
                           z3="0.19484"
                           zFract="0.02268179"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.06014"
                           xFract="0.70547544"
                           y3="1.53554"
                           yFract="0.1787559"
                           z3="2.15197"
                           zFract="0.25051599"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14847"
                           xFract="0.71575814"
                           y3="6.83608"
                           yFract="0.79580447"
                           z3="6.79356"
                           zFract="0.79085462"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.84963"
                           xFract="0.21531987"
                           y3="6.43698"
                           yFract="0.74934428"
                           z3="7.36451"
                           zFract="0.85732028"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5232"
                           xFract="0.87579376"
                           y3="3.9305"
                           yFract="0.45755893"
                           z3="7.85089"
                           zFract="0.91394094"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.59937"
                           xFract="0.3025989"
                           y3="5.82713"
                           yFract="0.67835018"
                           z3="2.07555"
                           zFract="0.24161975"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54587"
                           xFract="0.06354604"
                           y3="7.65699"
                           yFract="0.89136857"
                           z3="4.4140"
                           zFract="0.51384433"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.8061"
                           xFract="0.21025243"
                           y3="2.86027"
                           yFract="0.33297089"
                           z3="6.40539"
                           zFract="0.74566682"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.31694"
                           xFract="0.03689575"
                           y3="0.16739"
                           yFract="0.01948627"
                           z3="0.10054"
                           zFract="0.0117041"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54545"
                           xFract="0.17990954"
                           y3="1.99897"
                           yFract="0.23270489"
                           z3="1.29769"
                           zFract="0.15106721"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.92641"
                           xFract="0.80632"
                           y3="1.79445"
                           yFract="0.20889623"
                           z3="4.82372"
                           zFract="0.56154082"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.05308"
                           xFract="0.58824116"
                           y3="4.29545"
                           yFract="0.50004364"
                           z3="4.65979"
                           zFract="0.54245733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO1O1OO4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s20s22;s16s26;s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.64483"
                           xFract="0.19147861"
                           y3="2.65883"
                           yFract="0.30952078"
                           z3="2.97512"
                           zFract="0.34634086"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.66372"
                           xFract="0.65932723"
                           y3="5.27035"
                           yFract="0.61353409"
                           z3="3.14918"
                           zFract="0.3666036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23272"
                           xFract="0.84197829"
                           y3="5.36692"
                           yFract="0.62477603"
                           z3="1.01016"
                           zFract="0.11759515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00031"
                           xFract="0.81492288"
                           y3="2.92813"
                           yFract="0.34087064"
                           z3="3.23965"
                           zFract="0.37713543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26416"
                           xFract="0.72922589"
                           y3="3.30149"
                           yFract="0.38433437"
                           z3="0.90478"
                           zFract="0.10532761"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.91058"
                           xFract="0.92088959"
                           y3="1.23866"
                           yFract="0.14419538"
                           z3="1.24216"
                           zFract="0.14460283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78637"
                           xFract="0.67360521"
                           y3="0.44237"
                           yFract="0.05149735"
                           z3="4.09093"
                           zFract="0.47623498"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.70564"
                           xFract="0.66420724"
                           y3="8.25021"
                           yFract="0.96042674"
                           z3="1.36262"
                           zFract="0.15862586"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.11314"
                           xFract="0.94447009"
                           y3="6.8238"
                           yFract="0.79437493"
                           z3="2.8650"
                           zFract="0.33352152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09019"
                           xFract="0.35973643"
                           y3="7.72165"
                           yFract="0.8988958"
                           z3="8.40598"
                           zFract="0.9785603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98481"
                           xFract="0.23105649"
                           y3="7.42686"
                           yFract="0.86457859"
                           z3="5.62238"
                           zFract="0.65451474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13289"
                           xFract="0.36470724"
                           y3="4.27763"
                           yFract="0.49796917"
                           z3="3.85779"
                           zFract="0.44909459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.31092"
                           xFract="0.03619494"
                           y3="5.39942"
                           yFract="0.62855943"
                           z3="7.52997"
                           zFract="0.87658187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.91118"
                           xFract="0.80454704"
                           y3="2.55493"
                           yFract="0.29742553"
                           z3="6.56798"
                           zFract="0.76459431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.30294"
                           xFract="0.50091557"
                           y3="2.99816"
                           yFract="0.349023"
                           z3="6.00508"
                           zFract="0.69906577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9755"
                           xFract="0.34638509"
                           y3="7.29276"
                           yFract="0.84896769"
                           z3="3.16684"
                           zFract="0.36865944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.25678"
                           xFract="0.14630477"
                           y3="6.90561"
                           yFract="0.80389863"
                           z3="1.22095"
                           zFract="0.14213372"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.32074"
                           xFract="0.38657531"
                           y3="3.87151"
                           yFract="0.45069177"
                           z3="1.53959"
                           zFract="0.17922737"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.23989"
                           xFract="0.14433857"
                           y3="5.33749"
                           yFract="0.62135002"
                           z3="3.21538"
                           zFract="0.3743101"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.11055"
                           xFract="0.59493139"
                           y3="5.98078"
                           yFract="0.69623695"
                           z3="8.12084"
                           zFract="0.94536647"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80029"
                           xFract="0.79163807"
                           y3="5.79594"
                           yFract="0.67471928"
                           z3="5.30999"
                           zFract="0.61814867"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.6320"
                           xFract="0.30639743"
                           y3="4.52287"
                           yFract="0.52651815"
                           z3="7.65766"
                           zFract="0.89144657"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.42648"
                           xFract="0.04964756"
                           y3="3.80277"
                           yFract="0.44268958"
                           z3="5.43315"
                           zFract="0.63248603"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.26908"
                           xFract="0.38056145"
                           y3="0.88158"
                           yFract="0.10262684"
                           z3="5.68167"
                           zFract="0.66141683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25936"
                           xFract="0.14660512"
                           y3="1.26912"
                           yFract="0.1477413"
                           z3="7.32224"
                           zFract="0.85239952"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.57727"
                           xFract="0.53285098"
                           y3="7.47082"
                           yFract="0.86969608"
                           z3="5.55459"
                           zFract="0.64662315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.6106"
                           xFract="0.8859682"
                           y3="7.64487"
                           yFract="0.88995766"
                           z3="7.92592"
                           zFract="0.92267536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64327"
                           xFract="0.5405342"
                           y3="2.87577"
                           yFract="0.33477528"
                           z3="3.27496"
                           zFract="0.38124595"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4401"
                           xFract="0.0512331"
                           y3="3.38083"
                           yFract="0.39357053"
                           z3="0.35335"
                           zFract="0.04113432"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47185"
                           xFract="0.40416639"
                           y3="1.59884"
                           yFract="0.1861248"
                           z3="1.51339"
                           zFract="0.17617736"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79175"
                           xFract="0.55781911"
                           y3="1.42316"
                           yFract="0.16567347"
                           z3="7.4256"
                           zFract="0.86443191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.27302"
                           xFract="0.03178291"
                           y3="1.0341"
                           yFract="0.12038206"
                           z3="4.46788"
                           zFract="0.52011663"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.23775"
                           xFract="0.72615144"
                           y3="6.67435"
                           yFract="0.77697709"
                           z3="2.14974"
                           zFract="0.25025639"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40567"
                           xFract="0.51287461"
                           y3="3.91613"
                           yFract="0.45588609"
                           z3="8.10453"
                           zFract="0.94346778"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.98756"
                           xFract="0.46420143"
                           y3="8.51387"
                           yFract="0.99112003"
                           z3="3.97484"
                           zFract="0.46272066"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.07112"
                           xFract="0.93957844"
                           y3="4.6762"
                           yFract="0.54436766"
                           z3="4.10895"
                           zFract="0.47833273"/>
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                           id="a37"
                           x3="4.43768"
                           xFract="0.51660097"
                           y3="0.43055"
                           yFract="0.05012136"
                           z3="0.18116"
                           zFract="0.02108927"/>
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                           id="a38"
                           x3="6.05353"
                           xFract="0.70470595"
                           y3="1.53137"
                           yFract="0.17827046"
                           z3="2.16042"
                           zFract="0.25149967"/>
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                           x3="6.14009"
                           xFract="0.71478261"
                           y3="6.83435"
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                           z3="6.78605"
                           zFract="0.78998036"/>
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                           xFract="0.21599389"
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                           yFract="0.74830705"
                           z3="7.3586"
                           zFract="0.85663228"/>
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                           x3="7.52573"
                           xFract="0.87608828"
                           y3="3.92545"
                           yFract="0.45697105"
                           z3="7.86229"
                           zFract="0.91526804"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.60498"
                           xFract="0.30325197"
                           y3="5.82747"
                           yFract="0.67838976"
                           z3="2.06042"
                           zFract="0.23985843"/>
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                           id="a43"
                           x3="0.54781"
                           xFract="0.06377188"
                           y3="7.63627"
                           yFract="0.88895651"
                           z3="4.41907"
                           zFract="0.51443454"/>
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                           id="a44"
                           x3="1.79632"
                           xFract="0.20911392"
                           y3="2.8642"
                           yFract="0.33342839"
                           z3="6.41496"
                           zFract="0.74678088"/>
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                           x3="0.31954"
                           xFract="0.03719842"
                           y3="0.1667"
                           yFract="0.01940595"
                           z3="0.09671"
                           zFract="0.01125824"/>
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                           id="a46"
                           x3="1.54509"
                           xFract="0.17986763"
                           y3="1.99223"
                           yFract="0.23192027"
                           z3="1.29508"
                           zFract="0.15076337"/>
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                           id="a47"
                           x3="6.94183"
                           xFract="0.80811508"
                           y3="1.80141"
                           yFract="0.20970646"
                           z3="4.81389"
                           zFract="0.56039648"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.05693"
                           xFract="0.58868935"
                           y3="4.28788"
                           yFract="0.4991624"
                           z3="4.66923"
                           zFract="0.54355627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1OO4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.64217"
                           xFract="0.19116895"
                           y3="2.66088"
                           yFract="0.30975942"
                           z3="2.96934"
                           zFract="0.34566799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65954"
                           xFract="0.65884063"
                           y3="5.27113"
                           yFract="0.61362489"
                           z3="3.14567"
                           zFract="0.36619499"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23269"
                           xFract="0.84197479"
                           y3="5.36566"
                           yFract="0.62462935"
                           z3="1.0111"
                           zFract="0.11770458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00321"
                           xFract="0.81526048"
                           y3="2.92825"
                           yFract="0.34088461"
                           z3="3.24399"
                           zFract="0.37764066"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.26038"
                           xFract="0.72878585"
                           y3="3.29701"
                           yFract="0.38381284"
                           z3="0.91439"
                           zFract="0.10644633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.90701"
                           xFract="0.920474"
                           y3="1.24232"
                           yFract="0.14462145"
                           z3="1.23674"
                           zFract="0.14397187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.78947"
                           xFract="0.67396609"
                           y3="0.43803"
                           yFract="0.05099212"
                           z3="4.09133"
                           zFract="0.47628154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.71211"
                           xFract="0.66496043"
                           y3="8.2464"
                           yFract="0.95998321"
                           z3="1.36831"
                           zFract="0.15928825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.10965"
                           xFract="0.94406381"
                           y3="6.81759"
                           yFract="0.79365201"
                           z3="2.86505"
                           zFract="0.33352734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09237"
                           xFract="0.35999021"
                           y3="7.73339"
                           yFract="0.90026248"
                           z3="8.40243"
                           zFract="0.97814703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98483"
                           xFract="0.23105882"
                           y3="7.43346"
                           yFract="0.86534691"
                           z3="5.62551"
                           zFract="0.65487911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13205"
                           xFract="0.36460945"
                           y3="4.28472"
                           yFract="0.49879453"
                           z3="3.86432"
                           zFract="0.44985476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.30379"
                           xFract="0.03536492"
                           y3="5.40064"
                           yFract="0.62870146"
                           z3="7.53487"
                           zFract="0.87715229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.91967"
                           xFract="0.80553538"
                           y3="2.54431"
                           yFract="0.29618923"
                           z3="6.56973"
                           zFract="0.76479803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.29986"
                           xFract="0.50055702"
                           y3="3.00147"
                           yFract="0.34940832"
                           z3="6.00329"
                           zFract="0.69885739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.98045"
                           xFract="0.34696133"
                           y3="7.29737"
                           yFract="0.84950435"
                           z3="3.16858"
                           zFract="0.368862"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.25962"
                           xFract="0.14663539"
                           y3="6.90514"
                           yFract="0.80384391"
                           z3="1.2229"
                           zFract="0.14236072"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31775"
                           xFract="0.38622724"
                           y3="3.87191"
                           yFract="0.45073833"
                           z3="1.53426"
                           zFract="0.17860689"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.24447"
                           xFract="0.14487174"
                           y3="5.33089"
                           yFract="0.62058169"
                           z3="3.2168"
                           zFract="0.3744754"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.11439"
                           xFract="0.59537841"
                           y3="5.98456"
                           yFract="0.69667699"
                           z3="8.11148"
                           zFract="0.94427685"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80113"
                           xFract="0.79173586"
                           y3="5.79598"
                           yFract="0.67472394"
                           z3="5.3161"
                           zFract="0.61885995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.62808"
                           xFract="0.3059411"
                           y3="4.52929"
                           yFract="0.52726551"
                           z3="7.66357"
                           zFract="0.89213457"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.41906"
                           xFract="0.04878378"
                           y3="3.80794"
                           yFract="0.44329143"
                           z3="5.42884"
                           zFract="0.63198429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.26295"
                           xFract="0.37984784"
                           y3="0.8803"
                           yFract="0.10247783"
                           z3="5.68046"
                           zFract="0.66127598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25722"
                           xFract="0.146356"
                           y3="1.26827"
                           yFract="0.14764235"
                           z3="7.31421"
                           zFract="0.85146473"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.56874"
                           xFract="0.53185798"
                           y3="7.45368"
                           yFract="0.86770077"
                           z3="5.55475"
                           zFract="0.64664177"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.61112"
                           xFract="0.88602874"
                           y3="7.65167"
                           yFract="0.89074926"
                           z3="7.92914"
                           zFract="0.92305021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.64732"
                           xFract="0.54100567"
                           y3="2.87992"
                           yFract="0.3352584"
                           z3="3.26859"
                           zFract="0.3805044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.44584"
                           xFract="0.0519013"
                           y3="3.38321"
                           yFract="0.39384759"
                           z3="0.34946"
                           zFract="0.04068148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46758"
                           xFract="0.40366931"
                           y3="1.60406"
                           yFract="0.18673247"
                           z3="1.5157"
                           zFract="0.17644627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79268"
                           xFract="0.55792738"
                           y3="1.42381"
                           yFract="0.16574914"
                           z3="7.42474"
                           zFract="0.86433179"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.27626"
                           xFract="0.03216009"
                           y3="1.02847"
                           yFract="0.11972666"
                           z3="4.47273"
                           zFract="0.52068123"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.24947"
                           xFract="0.72751579"
                           y3="6.66935"
                           yFract="0.77639503"
                           z3="2.15311"
                           zFract="0.2506487"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40604"
                           xFract="0.51291769"
                           y3="3.9156"
                           yFract="0.45582439"
                           z3="8.10183"
                           zFract="0.94315347"/>
                     <atom elementType="O"
                           id="a35"
                           x3="3.99508"
                           xFract="0.46507685"
                           y3="8.5110"
                           yFract="0.99078593"
                           z3="3.96414"
                           zFract="0.46147505"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0673"
                           xFract="0.93913375"
                           y3="4.67745"
                           yFract="0.54451318"
                           z3="4.11074"
                           zFract="0.4785411"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.44562"
                           xFract="0.51752529"
                           y3="0.42774"
                           yFract="0.04979424"
                           z3="0.16908"
                           zFract="0.01968301"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.04721"
                           xFract="0.70397022"
                           y3="1.52744"
                           yFract="0.17781295"
                           z3="2.16861"
                           zFract="0.25245309"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13172"
                           xFract="0.71380823"
                           y3="6.83295"
                           yFract="0.7954401"
                           z3="6.77835"
                           zFract="0.78908398"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.86176"
                           xFract="0.21673195"
                           y3="6.4194"
                           yFract="0.74729775"
                           z3="7.35284"
                           zFract="0.85596174"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.52832"
                           xFract="0.87638979"
                           y3="3.92067"
                           yFract="0.4564146"
                           z3="7.87385"
                           zFract="0.91661377"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.61064"
                           xFract="0.30391087"
                           y3="5.82776"
                           yFract="0.67842352"
                           z3="2.04509"
                           zFract="0.23807383"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54955"
                           xFract="0.06397443"
                           y3="7.61605"
                           yFract="0.88660265"
                           z3="4.42362"
                           zFract="0.51496422"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.78662"
                           xFract="0.20798472"
                           y3="2.86814"
                           yFract="0.33388706"
                           z3="6.42461"
                           zFract="0.74790426"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32245"
                           xFract="0.03753718"
                           y3="0.16525"
                           yFract="0.01923715"
                           z3="0.09245"
                           zFract="0.01076233"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5447"
                           xFract="0.17982223"
                           y3="1.98586"
                           yFract="0.23117873"
                           z3="1.29217"
                           zFract="0.15042461"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.95779"
                           xFract="0.80997303"
                           y3="1.80791"
                           yFract="0.21046314"
                           z3="4.80457"
                           zFract="0.55931152"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06039"
                           xFract="0.58909214"
                           y3="4.28039"
                           yFract="0.49829047"
                           z3="4.67859"
                           zFract="0.54464589"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
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                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s12s16s17;s10;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.63944"
                           xFract="0.19085114"
                           y3="2.66297"
                           yFract="0.31000273"
                           z3="2.96376"
                           zFract="0.34501841"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65526"
                           xFract="0.65834238"
                           y3="5.27182"
                           yFract="0.61370521"
                           z3="3.14224"
                           zFract="0.3657957"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23273"
                           xFract="0.84197945"
                           y3="5.36452"
                           yFract="0.62449664"
                           z3="1.01196"
                           zFract="0.11780469"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00634"
                           xFract="0.81562485"
                           y3="2.92852"
                           yFract="0.34091604"
                           z3="3.24828"
                           zFract="0.37814007"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.25647"
                           xFract="0.72833068"
                           y3="3.29242"
                           yFract="0.38327851"
                           z3="0.92391"
                           zFract="0.10755458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.90337"
                           xFract="0.92005026"
                           y3="1.24597"
                           yFract="0.14504636"
                           z3="1.23143"
                           zFract="0.14335372"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.7926"
                           xFract="0.67433046"
                           y3="0.4338"
                           yFract="0.0504997"
                           z3="4.09178"
                           zFract="0.47633393"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.71853"
                           xFract="0.6657078"
                           y3="8.24261"
                           yFract="0.959542"
                           z3="1.37392"
                           zFract="0.15994132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.10603"
                           xFract="0.9436424"
                           y3="6.81163"
                           yFract="0.79295819"
                           z3="2.86526"
                           zFract="0.33355179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09454"
                           xFract="0.36024282"
                           y3="7.74503"
                           yFract="0.90161752"
                           z3="8.39871"
                           zFract="0.97771398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98474"
                           xFract="0.23104834"
                           y3="7.43992"
                           yFract="0.86609893"
                           z3="5.62872"
                           zFract="0.6552528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1312"
                           xFract="0.3645105"
                           y3="4.29196"
                           yFract="0.49963736"
                           z3="3.87115"
                           zFract="0.45064986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29658"
                           xFract="0.03452559"
                           y3="5.40186"
                           yFract="0.62884348"
                           z3="7.53976"
                           zFract="0.87772155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.92815"
                           xFract="0.80652256"
                           y3="2.53376"
                           yFract="0.29496108"
                           z3="6.57146"
                           zFract="0.76499942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.2968"
                           xFract="0.5002008"
                           y3="3.00508"
                           yFract="0.34982857"
                           z3="6.00142"
                           zFract="0.6986397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.9854"
                           xFract="0.34753758"
                           y3="7.30183"
                           yFract="0.85002355"
                           z3="3.17022"
                           zFract="0.36905292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.26235"
                           xFract="0.14695319"
                           y3="6.90478"
                           yFract="0.803802"
                           z3="1.22465"
                           zFract="0.14256444"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31481"
                           xFract="0.38588498"
                           y3="3.87253"
                           yFract="0.45081051"
                           z3="1.52876"
                           zFract="0.17796662"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.24878"
                           xFract="0.14537348"
                           y3="5.32415"
                           yFract="0.61979707"
                           z3="3.21829"
                           zFract="0.37464886"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.11816"
                           xFract="0.59581728"
                           y3="5.98813"
                           yFract="0.69709258"
                           z3="8.10213"
                           zFract="0.94318839"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80208"
                           xFract="0.79184645"
                           y3="5.79596"
                           yFract="0.67472161"
                           z3="5.32224"
                           zFract="0.61957473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.62421"
                           xFract="0.30549058"
                           y3="4.53572"
                           yFract="0.52801405"
                           z3="7.6694"
                           zFract="0.89281325"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.41189"
                           xFract="0.0479491"
                           y3="3.81297"
                           yFract="0.44387698"
                           z3="5.42451"
                           zFract="0.63148022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25671"
                           xFract="0.37912142"
                           y3="0.87908"
                           yFract="0.10233581"
                           z3="5.67915"
                           zFract="0.66112348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25504"
                           xFract="0.14610222"
                           y3="1.26743"
                           yFract="0.14754457"
                           z3="7.30624"
                           zFract="0.85053693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.56038"
                           xFract="0.53088478"
                           y3="7.43654"
                           yFract="0.86570546"
                           z3="5.55499"
                           zFract="0.64666971"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.61152"
                           xFract="0.8860753"
                           y3="7.65841"
                           yFract="0.89153388"
                           z3="7.93224"
                           zFract="0.92341109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.6515"
                           xFract="0.54149227"
                           y3="2.88379"
                           yFract="0.33570891"
                           z3="3.26218"
                           zFract="0.3797582"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45161"
                           xFract="0.052573"
                           y3="3.38547"
                           yFract="0.39411068"
                           z3="0.34567"
                           zFract="0.04024027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46331"
                           xFract="0.40317223"
                           y3="1.60908"
                           yFract="0.18731686"
                           z3="1.51791"
                           zFract="0.17670354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79381"
                           xFract="0.55805892"
                           y3="1.42458"
                           yFract="0.16583878"
                           z3="7.42367"
                           zFract="0.86420723"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.27941"
                           xFract="0.03252679"
                           y3="1.02275"
                           yFract="0.11906078"
                           z3="4.4776"
                           zFract="0.52124816"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.26191"
                           xFract="0.72896396"
                           y3="6.66419"
                           yFract="0.77579434"
                           z3="2.15636"
                           zFract="0.25102704"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40636"
                           xFract="0.51295494"
                           y3="3.91533"
                           yFract="0.45579296"
                           z3="8.09946"
                           zFract="0.94287757"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.00271"
                           xFract="0.46596507"
                           y3="8.50856"
                           yFract="0.99050188"
                           z3="3.95411"
                           zFract="0.46030743"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.0633"
                           xFract="0.9386681"
                           y3="4.67892"
                           yFract="0.5446843"
                           z3="4.11238"
                           zFract="0.47873202"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.4528"
                           xFract="0.51836113"
                           y3="0.42389"
                           yFract="0.04934605"
                           z3="0.15878"
                           zFract="0.01848396"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.04118"
                           xFract="0.70326826"
                           y3="1.52376"
                           yFract="0.17738456"
                           z3="2.1765"
                           zFract="0.25337159"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.12342"
                           xFract="0.71284201"
                           y3="6.83192"
                           yFract="0.7953202"
                           z3="6.77048"
                           zFract="0.78816782"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.86859"
                           xFract="0.21752704"
                           y3="6.41096"
                           yFract="0.74631523"
                           z3="7.34726"
                           zFract="0.85531216"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53091"
                           xFract="0.8766913"
                           y3="3.91618"
                           yFract="0.45589191"
                           z3="7.88553"
                           zFract="0.91797346"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.61629"
                           xFract="0.3045686"
                           y3="5.82803"
                           yFract="0.67845495"
                           z3="2.02967"
                           zFract="0.23627875"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55106"
                           xFract="0.06415022"
                           y3="7.59637"
                           yFract="0.88431165"
                           z3="4.42761"
                           zFract="0.5154287"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.77702"
                           xFract="0.20686716"
                           y3="2.87213"
                           yFract="0.33435154"
                           z3="6.43431"
                           zFract="0.74903346"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.32564"
                           xFract="0.03790853"
                           y3="0.16308"
                           yFract="0.01898453"
                           z3="0.08778"
                           zFract="0.01021868"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54427"
                           xFract="0.17977218"
                           y3="1.97987"
                           yFract="0.23048142"
                           z3="1.28897"
                           zFract="0.15005209"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.97424"
                           xFract="0.81188801"
                           y3="1.81386"
                           yFract="0.21115579"
                           z3="4.79582"
                           zFract="0.55829291"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06348"
                           xFract="0.58945185"
                           y3="4.27302"
                           yFract="0.49743251"
                           z3="4.68781"
                           zFract="0.54571921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.63667"
                           xFract="0.19052868"
                           y3="2.66509"
                           yFract="0.31024952"
                           z3="2.95836"
                           zFract="0.34438978"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.65089"
                           xFract="0.65783366"
                           y3="5.27243"
                           yFract="0.61377622"
                           z3="3.13892"
                           zFract="0.36540921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23284"
                           xFract="0.84199226"
                           y3="5.36351"
                           yFract="0.62437907"
                           z3="1.01275"
                           zFract="0.11789666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.00968"
                           xFract="0.81601366"
                           y3="2.92897"
                           yFract="0.34096842"
                           z3="3.25248"
                           zFract="0.378629"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.25245"
                           xFract="0.7278627"
                           y3="3.28771"
                           yFract="0.38273021"
                           z3="0.93333"
                           zFract="0.10865118"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.89965"
                           xFract="0.91961721"
                           y3="1.24961"
                           yFract="0.1454701"
                           z3="1.22623"
                           zFract="0.14274838"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79577"
                           xFract="0.67469949"
                           y3="0.42969"
                           yFract="0.05002124"
                           z3="4.0923"
                           zFract="0.47639446"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.72488"
                           xFract="0.66644701"
                           y3="8.23885"
                           yFract="0.95910429"
                           z3="1.37944"
                           zFract="0.16058392"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.1023"
                           xFract="0.94320818"
                           y3="6.80592"
                           yFract="0.79229347"
                           z3="2.86564"
                           zFract="0.33359603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09668"
                           xFract="0.36049195"
                           y3="7.75655"
                           yFract="0.90295859"
                           z3="8.39483"
                           zFract="0.9772623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98454"
                           xFract="0.23102506"
                           y3="7.44622"
                           yFract="0.86683233"
                           z3="5.63199"
                           zFract="0.65563347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13034"
                           xFract="0.36441039"
                           y3="4.29934"
                           yFract="0.50049648"
                           z3="3.87826"
                           zFract="0.45147755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2893"
                           xFract="0.03367811"
                           y3="5.40307"
                           yFract="0.62898434"
                           z3="7.54463"
                           zFract="0.87828848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.93662"
                           xFract="0.80750857"
                           y3="2.5233"
                           yFract="0.29374341"
                           z3="6.57316"
                           zFract="0.76519732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.29376"
                           xFract="0.4998469"
                           y3="3.00896"
                           yFract="0.35028025"
                           z3="5.99949"
                           zFract="0.69841502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.99033"
                           xFract="0.34811149"
                           y3="7.30612"
                           yFract="0.85052296"
                           z3="3.17176"
                           zFract="0.36923219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.26498"
                           xFract="0.14725936"
                           y3="6.90453"
                           yFract="0.8037729"
                           z3="1.2262"
                           zFract="0.14274488"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.31193"
                           xFract="0.38554972"
                           y3="3.87338"
                           yFract="0.45090946"
                           z3="1.5231"
                           zFract="0.17730772"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.25283"
                           xFract="0.14584495"
                           y3="5.3173"
                           yFract="0.61899965"
                           z3="3.21982"
                           zFract="0.37482697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.12186"
                           xFract="0.59624801"
                           y3="5.99148"
                           yFract="0.69748256"
                           z3="8.09279"
                           zFract="0.9421011"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80315"
                           xFract="0.79197101"
                           y3="5.79588"
                           yFract="0.67471229"
                           z3="5.32838"
                           zFract="0.6202895"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.62038"
                           xFract="0.30504472"
                           y3="4.54215"
                           yFract="0.52876258"
                           z3="7.67518"
                           zFract="0.89348612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.4050"
                           xFract="0.04714702"
                           y3="3.81783"
                           yFract="0.44444275"
                           z3="5.42017"
                           zFract="0.63097499"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.25039"
                           xFract="0.3783857"
                           y3="0.87793"
                           yFract="0.10220194"
                           z3="5.67774"
                           zFract="0.66095933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25281"
                           xFract="0.14584262"
                           y3="1.26659"
                           yFract="0.14744678"
                           z3="7.29835"
                           zFract="0.84961843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.55218"
                           xFract="0.52993019"
                           y3="7.41943"
                           yFract="0.86371364"
                           z3="5.55531"
                           zFract="0.64670696"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.6118"
                           xFract="0.8861079"
                           y3="7.66508"
                           yFract="0.89231035"
                           z3="7.93521"
                           zFract="0.92375683"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.65582"
                           xFract="0.54199518"
                           y3="2.88738"
                           yFract="0.33612683"
                           z3="3.25575"
                           zFract="0.37900967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.45741"
                           xFract="0.0532482"
                           y3="3.38758"
                           yFract="0.39435631"
                           z3="0.34198"
                           zFract="0.03981071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45907"
                           xFract="0.40267864"
                           y3="1.61388"
                           yFract="0.18787564"
                           z3="1.5200"
                           zFract="0.17694685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79512"
                           xFract="0.55821142"
                           y3="1.42549"
                           yFract="0.16594471"
                           z3="7.42238"
                           zFract="0.86405706"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.28247"
                           xFract="0.03288301"
                           y3="1.01691"
                           yFract="0.11838093"
                           z3="4.4825"
                           zFract="0.52181858"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.27501"
                           xFract="0.73048897"
                           y3="6.65889"
                           yFract="0.77517736"
                           z3="2.15947"
                           zFract="0.25138908"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40661"
                           xFract="0.51298404"
                           y3="3.91531"
                           yFract="0.45579063"
                           z3="8.09742"
                           zFract="0.94264009"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.01048"
                           xFract="0.4668696"
                           y3="8.50663"
                           yFract="0.99027721"
                           z3="3.9448"
                           zFract="0.45922363"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.05909"
                           xFract="0.938178"
                           y3="4.68063"
                           yFract="0.54488337"
                           z3="4.11384"
                           zFract="0.47890198"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.45926"
                           xFract="0.51911315"
                           y3="0.41895"
                           yFract="0.04877097"
                           z3="0.15037"
                           zFract="0.01750493"/>
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                           x3="6.03544"
                           xFract="0.70260005"
                           y3="1.52032"
                           yFract="0.1769841"
                           z3="2.18408"
                           zFract="0.25425399"/>
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                           id="a39"
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                           xFract="0.71188859"
                           y3="6.83129"
                           yFract="0.79524686"
                           z3="6.76247"
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                           xFract="0.21837453"
                           y3="6.40277"
                           yFract="0.74536182"
                           z3="7.34187"
                           zFract="0.8546847"/>
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                           x3="7.53347"
                           xFract="0.87698931"
                           y3="3.91199"
                           yFract="0.45540414"
                           z3="7.8973"
                           zFract="0.91934364"/>
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                           id="a42"
                           x3="2.62191"
                           xFract="0.30522283"
                           y3="5.82831"
                           yFract="0.67848755"
                           z3="2.01428"
                           zFract="0.23448717"/>
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                           id="a43"
                           x3="0.55231"
                           xFract="0.06429573"
                           y3="7.57727"
                           yFract="0.88208818"
                           z3="4.43103"
                           zFract="0.51582683"/>
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                           x3="1.76749"
                           xFract="0.20575775"
                           y3="2.8762"
                           yFract="0.33482534"
                           z3="6.4440"
                           zFract="0.7501615"/>
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                           id="a45"
                           x3="0.32912"
                           xFract="0.03831365"
                           y3="0.16023"
                           yFract="0.01865276"
                           z3="0.08276"
                           zFract="0.00963429"/>
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                           id="a46"
                           x3="1.54379"
                           xFract="0.1797163"
                           y3="1.97425"
                           yFract="0.22982718"
                           z3="1.28551"
                           zFract="0.1496493"/>
                     <atom elementType="O"
                           id="a47"
                           x3="6.99112"
                           xFract="0.81385305"
                           y3="1.81918"
                           yFract="0.21177511"
                           z3="4.78771"
                           zFract="0.55734881"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0662"
                           xFract="0.5897685"
                           y3="4.26582"
                           yFract="0.49659434"
                           z3="4.6968"
                           zFract="0.54676576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.63384"
                           xFract="0.19019923"
                           y3="2.66725"
                           yFract="0.31050097"
                           z3="2.95317"
                           zFract="0.3437856"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.64641"
                           xFract="0.65731213"
                           y3="5.27293"
                           yFract="0.61383443"
                           z3="3.13573"
                           zFract="0.36503785"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23302"
                           xFract="0.84201321"
                           y3="5.36261"
                           yFract="0.62427429"
                           z3="1.01344"
                           zFract="0.11797698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.01323"
                           xFract="0.81642693"
                           y3="2.92961"
                           yFract="0.34104293"
                           z3="3.25659"
                           zFract="0.37910745"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.24831"
                           xFract="0.72738076"
                           y3="3.28291"
                           yFract="0.38217143"
                           z3="0.94264"
                           zFract="0.10973498"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.89588"
                           xFract="0.91917833"
                           y3="1.25322"
                           yFract="0.14589035"
                           z3="1.22113"
                           zFract="0.14215467"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.79897"
                           xFract="0.67507201"
                           y3="0.42572"
                           yFract="0.04955909"
                           z3="4.09288"
                           zFract="0.47646198"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.73115"
                           xFract="0.66717692"
                           y3="8.2351"
                           yFract="0.95866775"
                           z3="1.38486"
                           zFract="0.16121487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.09849"
                           xFract="0.94276465"
                           y3="6.80046"
                           yFract="0.79165786"
                           z3="2.8662"
                           zFract="0.33366122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09879"
                           xFract="0.36073758"
                           y3="7.76794"
                           yFract="0.90428453"
                           z3="8.39079"
                           zFract="0.97679199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98424"
                           xFract="0.23099014"
                           y3="7.45235"
                           yFract="0.86754594"
                           z3="5.63534"
                           zFract="0.65602345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12949"
                           xFract="0.36431144"
                           y3="4.30682"
                           yFract="0.50136725"
                           z3="3.88564"
                           zFract="0.45233667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28195"
                           xFract="0.03282248"
                           y3="5.40428"
                           yFract="0.6291252"
                           z3="7.54946"
                           zFract="0.87885075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.94506"
                           xFract="0.8084911"
                           y3="2.51293"
                           yFract="0.29253621"
                           z3="6.57483"
                           zFract="0.76539173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.29073"
                           xFract="0.49949417"
                           y3="3.0131"
                           yFract="0.3507622"
                           z3="5.99749"
                           zFract="0.6981822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.99521"
                           xFract="0.34867958"
                           y3="7.31019"
                           yFract="0.85099675"
                           z3="3.17316"
                           zFract="0.36939517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.26749"
                           xFract="0.14755155"
                           y3="6.90438"
                           yFract="0.80375544"
                           z3="1.22756"
                           zFract="0.1429032"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.3091"
                           xFract="0.38522027"
                           y3="3.87447"
                           yFract="0.45103635"
                           z3="1.51728"
                           zFract="0.1766302"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.25663"
                           xFract="0.14628731"
                           y3="5.31036"
                           yFract="0.61819175"
                           z3="3.22137"
                           zFract="0.37500741"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.12547"
                           xFract="0.59666826"
                           y3="5.9946"
                           yFract="0.69784577"
                           z3="8.08349"
                           zFract="0.94101846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80433"
                           xFract="0.79210838"
                           y3="5.79573"
                           yFract="0.67469483"
                           z3="5.33452"
                           zFract="0.62100427"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.61662"
                           xFract="0.30460701"
                           y3="4.54857"
                           yFract="0.52950995"
                           z3="7.68088"
                           zFract="0.89414967"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.39839"
                           xFract="0.04637754"
                           y3="3.82252"
                           yFract="0.44498872"
                           z3="5.41584"
                           zFract="0.63047093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.24399"
                           xFract="0.37764066"
                           y3="0.87683"
                           yFract="0.10207388"
                           z3="5.67624"
                           zFract="0.66078472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.25055"
                           xFract="0.14557953"
                           y3="1.26574"
                           yFract="0.14734783"
                           z3="7.29053"
                           zFract="0.84870809"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.54415"
                           xFract="0.5289954"
                           y3="7.40237"
                           yFract="0.86172765"
                           z3="5.55568"
                           zFract="0.64675004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.61194"
                           xFract="0.8861242"
                           y3="7.67168"
                           yFract="0.89307867"
                           z3="7.93806"
                           zFract="0.92408861"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.66025"
                           xFract="0.54251088"
                           y3="2.89073"
                           yFract="0.33651681"
                           z3="3.2493"
                           zFract="0.37825881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.46324"
                           xFract="0.05392688"
                           y3="3.38955"
                           yFract="0.39458565"
                           z3="0.33842"
                           zFract="0.03939628"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45486"
                           xFract="0.40218854"
                           y3="1.61846"
                           yFract="0.18840881"
                           z3="1.52197"
                           zFract="0.17717618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79661"
                           xFract="0.55838488"
                           y3="1.42655"
                           yFract="0.16606811"
                           z3="7.42086"
                           zFract="0.86388011"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.28546"
                           xFract="0.03323108"
                           y3="1.01098"
                           yFract="0.11769061"
                           z3="4.48741"
                           zFract="0.52239016"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.28869"
                           xFract="0.73208149"
                           y3="6.6535"
                           yFract="0.7745499"
                           z3="2.16242"
                           zFract="0.2517325"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40679"
                           xFract="0.513005"
                           y3="3.91554"
                           yFract="0.4558174"
                           z3="8.09569"
                           zFract="0.94243869"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.01841"
                           xFract="0.46779275"
                           y3="8.50524"
                           yFract="0.99011539"
                           z3="3.9363"
                           zFract="0.45823413"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.05466"
                           xFract="0.93766229"
                           y3="4.6826"
                           yFract="0.5451127"
                           z3="4.1151"
                           zFract="0.47904866"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.46503"
                           xFract="0.51978485"
                           y3="0.41294"
                           yFract="0.04807134"
                           z3="0.14393"
                           zFract="0.01675524"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.02999"
                           xFract="0.7019656"
                           y3="1.51713"
                           yFract="0.17661274"
                           z3="2.19134"
                           zFract="0.25509915"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1072"
                           xFract="0.7109538"
                           y3="6.83111"
                           yFract="0.7952259"
                           z3="6.75433"
                           zFract="0.78628776"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.88354"
                           xFract="0.21926741"
                           y3="6.39485"
                           yFract="0.74443983"
                           z3="7.33668"
                           zFract="0.85408052"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53595"
                           xFract="0.87727802"
                           y3="3.9081"
                           yFract="0.4549513"
                           z3="7.90912"
                           zFract="0.92071963"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.62747"
                           xFract="0.30587009"
                           y3="5.82861"
                           yFract="0.67852247"
                           z3="1.9990"
                           zFract="0.23270839"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55329"
                           xFract="0.06440982"
                           y3="7.55875"
                           yFract="0.87993222"
                           z3="4.43387"
                           zFract="0.51615744"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.75805"
                           xFract="0.20465882"
                           y3="2.88041"
                           yFract="0.33531544"
                           z3="6.45365"
                           zFract="0.75128488"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33288"
                           xFract="0.03875136"
                           y3="0.15676"
                           yFract="0.01824881"
                           z3="0.07744"
                           zFract="0.00901498"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54327"
                           xFract="0.17965576"
                           y3="1.96902"
                           yFract="0.22921834"
                           z3="1.28179"
                           zFract="0.14921625"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.00839"
                           xFract="0.81586349"
                           y3="1.82378"
                           yFract="0.2123106"
                           z3="4.78029"
                           zFract="0.55648503"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06855"
                           xFract="0.59004206"
                           y3="4.25882"
                           yFract="0.49577945"
                           z3="4.70551"
                           zFract="0.54777971"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s1s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.63096"
                           xFract="0.18986397"
                           y3="2.66944"
                           yFract="0.31075591"
                           z3="2.94817"
                           zFract="0.34320354"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.64182"
                           xFract="0.6567778"
                           y3="5.27333"
                           yFract="0.613881"
                           z3="3.13266"
                           zFract="0.36468047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23326"
                           xFract="0.84204115"
                           y3="5.36182"
                           yFract="0.62418233"
                           z3="1.01404"
                           zFract="0.11804683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.0170"
                           xFract="0.8168658"
                           y3="2.93044"
                           yFract="0.34113955"
                           z3="3.26059"
                           zFract="0.3795731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.24405"
                           xFract="0.72688484"
                           y3="3.27802"
                           yFract="0.38160217"
                           z3="0.95184"
                           zFract="0.11080598"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.89205"
                           xFract="0.91873247"
                           y3="1.25681"
                           yFract="0.14630827"
                           z3="1.21613"
                           zFract="0.14157261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80222"
                           xFract="0.67545035"
                           y3="0.42187"
                           yFract="0.0491109"
                           z3="4.09353"
                           zFract="0.47653765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.73735"
                           xFract="0.66789868"
                           y3="8.23139"
                           yFract="0.95823586"
                           z3="1.39017"
                           zFract="0.16183302"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.09462"
                           xFract="0.94231413"
                           y3="6.79525"
                           yFract="0.79105135"
                           z3="2.86695"
                           zFract="0.33374853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10085"
                           xFract="0.36097739"
                           y3="7.77918"
                           yFract="0.90559301"
                           z3="8.38659"
                           zFract="0.97630306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98383"
                           xFract="0.23094241"
                           y3="7.45832"
                           yFract="0.86824092"
                           z3="5.63877"
                           zFract="0.65642274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12869"
                           xFract="0.36421831"
                           y3="4.31439"
                           yFract="0.50224849"
                           z3="3.89329"
                           zFract="0.45322723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27455"
                           xFract="0.03196102"
                           y3="5.40551"
                           yFract="0.62926839"
                           z3="7.55427"
                           zFract="0.87941069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.95349"
                           xFract="0.80947245"
                           y3="2.50266"
                           yFract="0.29134065"
                           z3="6.57648"
                           zFract="0.76558381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.28771"
                           xFract="0.49914261"
                           y3="3.0175"
                           yFract="0.35127441"
                           z3="5.99545"
                           zFract="0.69794472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.00005"
                           xFract="0.34924302"
                           y3="7.31404"
                           yFract="0.85144494"
                           z3="3.17443"
                           zFract="0.36954301"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2699"
                           xFract="0.14783211"
                           y3="6.90434"
                           yFract="0.80375078"
                           z3="1.22872"
                           zFract="0.14303824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30633"
                           xFract="0.38489781"
                           y3="3.87578"
                           yFract="0.45118885"
                           z3="1.51133"
                           zFract="0.17593755"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26017"
                           xFract="0.14669941"
                           y3="5.30336"
                           yFract="0.61737686"
                           z3="3.22294"
                           zFract="0.37519018"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.12899"
                           xFract="0.59707803"
                           y3="5.99749"
                           yFract="0.6981822"
                           z3="8.07422"
                           zFract="0.93993932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80563"
                           xFract="0.79225971"
                           y3="5.79551"
                           yFract="0.67466922"
                           z3="5.34064"
                           zFract="0.62171671"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.61293"
                           xFract="0.30417745"
                           y3="4.55497"
                           yFract="0.53025498"
                           z3="7.6865"
                           zFract="0.8948039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.39208"
                           xFract="0.04564297"
                           y3="3.82705"
                           yFract="0.44551607"
                           z3="5.41154"
                           zFract="0.62997035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23755"
                           xFract="0.37689096"
                           y3="0.8758"
                           yFract="0.10195398"
                           z3="5.67465"
                           zFract="0.66059962"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24824"
                           xFract="0.14531061"
                           y3="1.26489"
                           yFract="0.14724888"
                           z3="7.2828"
                           zFract="0.84780822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.53627"
                           xFract="0.52807807"
                           y3="7.38537"
                           yFract="0.85974864"
                           z3="5.5561"
                           zFract="0.64679893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.61194"
                           xFract="0.8861242"
                           y3="7.67819"
                           yFract="0.89383652"
                           z3="7.94078"
                           zFract="0.92440525"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.66479"
                           xFract="0.54303939"
                           y3="2.89383"
                           yFract="0.33687769"
                           z3="3.24284"
                           zFract="0.37750678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.46911"
                           xFract="0.05461022"
                           y3="3.39137"
                           yFract="0.39479752"
                           z3="0.33497"
                           zFract="0.03899466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45069"
                           xFract="0.4017031"
                           y3="1.62281"
                           yFract="0.18891521"
                           z3="1.52382"
                           zFract="0.17739154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.79829"
                           xFract="0.55858045"
                           y3="1.42777"
                           yFract="0.16621013"
                           z3="7.4191"
                           zFract="0.86367523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.28837"
                           xFract="0.03356984"
                           y3="1.00492"
                           yFract="0.11698515"
                           z3="4.49235"
                           zFract="0.52296524"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.30288"
                           xFract="0.73373338"
                           y3="6.64806"
                           yFract="0.77391661"
                           z3="2.16516"
                           zFract="0.25205147"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40687"
                           xFract="0.51301431"
                           y3="3.91603"
                           yFract="0.45587445"
                           z3="8.09428"
                           zFract="0.94227455"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.02652"
                           xFract="0.46873685"
                           y3="8.50444"
                           yFract="0.99002226"
                           z3="3.92865"
                           zFract="0.45734357"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.04997"
                           xFract="0.93711632"
                           y3="4.68484"
                           yFract="0.54537346"
                           z3="4.11611"
                           zFract="0.47916624"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.47016"
                           xFract="0.52038205"
                           y3="0.40588"
                           yFract="0.04724946"
                           z3="0.13949"
                           zFract="0.01623837"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.02481"
                           xFract="0.70136259"
                           y3="1.51418"
                           yFract="0.17626933"
                           z3="2.19826"
                           zFract="0.25590472"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09937"
                           xFract="0.71004229"
                           y3="6.83142"
                           yFract="0.79526199"
                           z3="6.74607"
                           zFract="0.78532619"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.89153"
                           xFract="0.22019754"
                           y3="6.38721"
                           yFract="0.74355044"
                           z3="7.33172"
                           zFract="0.85350311"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53831"
                           xFract="0.87755275"
                           y3="3.90453"
                           yFract="0.4545357"
                           z3="7.92097"
                           zFract="0.92209912"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.63295"
                           xFract="0.30650803"
                           y3="5.82895"
                           yFract="0.67856205"
                           z3="1.98394"
                           zFract="0.23095521"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55398"
                           xFract="0.06449014"
                           y3="7.54084"
                           yFract="0.87784727"
                           z3="4.4361"
                           zFract="0.51641704"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.74868"
                           xFract="0.20356803"
                           y3="2.88477"
                           yFract="0.335823"
                           z3="6.46321"
                           zFract="0.75239778"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.33692"
                           xFract="0.03922167"
                           y3="0.15271"
                           yFract="0.01777734"
                           z3="0.07185"
                           zFract="0.00836423"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54268"
                           xFract="0.17958708"
                           y3="1.96418"
                           yFract="0.22865491"
                           z3="1.27783"
                           zFract="0.14875526"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.02601"
                           xFract="0.81791468"
                           y3="1.82759"
                           yFract="0.21275414"
                           z3="4.77362"
                           zFract="0.55570856"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07056"
                           xFract="0.59027605"
                           y3="4.25206"
                           yFract="0.4949925"
                           z3="4.71388"
                           zFract="0.54875408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s1s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.62804"
                           xFract="0.18952404"
                           y3="2.67168"
                           yFract="0.31101668"
                           z3="2.94337"
                           zFract="0.34264476"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.63714"
                           xFract="0.65623299"
                           y3="5.2736"
                           yFract="0.61391243"
                           z3="3.12975"
                           zFract="0.36434171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23357"
                           xFract="0.84207724"
                           y3="5.3611"
                           yFract="0.62409851"
                           z3="1.01454"
                           zFract="0.11810504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.02097"
                           xFract="0.81732796"
                           y3="2.93146"
                           yFract="0.34125829"
                           z3="3.26447"
                           zFract="0.38002478"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.23968"
                           xFract="0.72637612"
                           y3="3.27304"
                           yFract="0.38102244"
                           z3="0.96094"
                           zFract="0.11186533"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.88818"
                           xFract="0.91828196"
                           y3="1.26037"
                           yFract="0.1467227"
                           z3="1.21122"
                           zFract="0.14100103"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80553"
                           xFract="0.67583567"
                           y3="0.41816"
                           yFract="0.04867901"
                           z3="4.09427"
                           zFract="0.47662379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.74346"
                           xFract="0.66860996"
                           y3="8.22772"
                           yFract="0.95780862"
                           z3="1.39537"
                           zFract="0.16243837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.09071"
                           xFract="0.94185896"
                           y3="6.79029"
                           yFract="0.79047395"
                           z3="2.86789"
                           zFract="0.33385795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10284"
                           xFract="0.36120905"
                           y3="7.79026"
                           yFract="0.90688285"
                           z3="8.38222"
                           zFract="0.97579434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98332"
                           xFract="0.23088304"
                           y3="7.46412"
                           yFract="0.86891612"
                           z3="5.64226"
                           zFract="0.65682902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12795"
                           xFract="0.36413216"
                           y3="4.32204"
                           yFract="0.50313904"
                           z3="3.90118"
                           zFract="0.45414572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26712"
                           xFract="0.03109608"
                           y3="5.40675"
                           yFract="0.62941274"
                           z3="7.55903"
                           zFract="0.87996482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.9619"
                           xFract="0.81045148"
                           y3="2.49248"
                           yFract="0.29015558"
                           z3="6.57811"
                           zFract="0.76577357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.2847"
                           xFract="0.49879221"
                           y3="3.02213"
                           yFract="0.3518134"
                           z3="5.99337"
                           zFract="0.69770258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0048"
                           xFract="0.34979598"
                           y3="7.31763"
                           yFract="0.85186286"
                           z3="3.17553"
                           zFract="0.36967107"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27219"
                           xFract="0.14809869"
                           y3="6.90441"
                           yFract="0.80375893"
                           z3="1.22968"
                           zFract="0.14315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30361"
                           xFract="0.38458117"
                           y3="3.87734"
                           yFract="0.45137045"
                           z3="1.50524"
                           zFract="0.1752286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26347"
                           xFract="0.14708357"
                           y3="5.2963"
                           yFract="0.61655499"
                           z3="3.2245"
                           zFract="0.37537178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.13241"
                           xFract="0.59747616"
                           y3="6.00015"
                           yFract="0.69849186"
                           z3="8.06502"
                           zFract="0.93886833"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80705"
                           xFract="0.79242502"
                           y3="5.79521"
                           yFract="0.6746343"
                           z3="5.34674"
                           zFract="0.62242683"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.60931"
                           xFract="0.30375604"
                           y3="4.56136"
                           yFract="0.53099886"
                           z3="7.69205"
                           zFract="0.89544999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.38607"
                           xFract="0.04494333"
                           y3="3.8314"
                           yFract="0.44602247"
                           z3="5.40727"
                           zFract="0.62947327"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.23106"
                           xFract="0.37613545"
                           y3="0.87483"
                           yFract="0.10184106"
                           z3="5.67296"
                           zFract="0.66040288"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24588"
                           xFract="0.14503588"
                           y3="1.26402"
                           yFract="0.1471476"
                           z3="7.27514"
                           zFract="0.8469165"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52855"
                           xFract="0.52717937"
                           y3="7.36844"
                           yFract="0.85777778"
                           z3="5.55656"
                           zFract="0.64685248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.6118"
                           xFract="0.8861079"
                           y3="7.68461"
                           yFract="0.89458388"
                           z3="7.94335"
                           zFract="0.92470443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.66941"
                           xFract="0.54357722"
                           y3="2.8967"
                           yFract="0.3372118"
                           z3="3.23636"
                           zFract="0.37675243"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.47503"
                           xFract="0.05529938"
                           y3="3.39303"
                           yFract="0.39499076"
                           z3="0.33165"
                           zFract="0.03860817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.44657"
                           xFract="0.40122348"
                           y3="1.62692"
                           yFract="0.18939366"
                           z3="1.52554"
                           zFract="0.17759177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80014"
                           xFract="0.55879581"
                           y3="1.42915"
                           yFract="0.16637078"
                           z3="7.4171"
                           zFract="0.8634424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.2912"
                           xFract="0.03389929"
                           y3="0.99876"
                           yFract="0.11626805"
                           z3="4.49729"
                           zFract="0.52354032"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.31751"
                           xFract="0.73543649"
                           y3="6.64261"
                           yFract="0.77328217"
                           z3="2.16767"
                           zFract="0.25234366"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40685"
                           xFract="0.51301198"
                           y3="3.91676"
                           yFract="0.45595943"
                           z3="8.09317"
                           zFract="0.94214533"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.03484"
                           xFract="0.4697054"
                           y3="8.50425"
                           yFract="0.99000014"
                           z3="3.9219"
                           zFract="0.45655779"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.04499"
                           xFract="0.93653659"
                           y3="4.68735"
                           yFract="0.54566566"
                           z3="4.11685"
                           zFract="0.47925238"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.47471"
                           xFract="0.52091173"
                           y3="0.39783"
                           yFract="0.04631234"
                           z3="0.13705"
                           zFract="0.01595432"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.01992"
                           xFract="0.70079333"
                           y3="1.51148"
                           yFract="0.17595501"
                           z3="2.20485"
                           zFract="0.25667188"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09178"
                           xFract="0.70915872"
                           y3="6.83226"
                           yFract="0.79535978"
                           z3="6.7377"
                           zFract="0.78435182"/>
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                           x3="1.89979"
                           xFract="0.22115911"
                           y3="6.37986"
                           yFract="0.74269481"
                           z3="7.32698"
                           zFract="0.85295132"/>
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                           id="a41"
                           x3="7.54051"
                           xFract="0.87780886"
                           y3="3.90127"
                           yFract="0.4541562"
                           z3="7.93281"
                           zFract="0.92347744"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.63832"
                           xFract="0.30713316"
                           y3="5.82934"
                           yFract="0.67860745"
                           z3="1.96916"
                           zFract="0.22923464"/>
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                           id="a43"
                           x3="0.55437"
                           xFract="0.06453554"
                           y3="7.52353"
                           yFract="0.87583218"
                           z3="4.43772"
                           zFract="0.51660563"/>
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                           id="a44"
                           x3="1.73938"
                           xFract="0.2024854"
                           y3="2.88933"
                           yFract="0.33635384"
                           z3="6.47266"
                           zFract="0.75349788"/>
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                           id="a45"
                           x3="0.34124"
                           xFract="0.03972457"
                           y3="0.14813"
                           yFract="0.01724417"
                           z3="0.06606"
                           zFract="0.0076902"/>
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                           id="a46"
                           x3="1.54203"
                           xFract="0.17951141"
                           y3="1.95972"
                           yFract="0.22813571"
                           z3="1.27365"
                           zFract="0.14826865"/>
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                           id="a47"
                           x3="7.04394"
                           xFract="0.82000195"
                           y3="1.83055"
                           yFract="0.21309872"
                           z3="4.76774"
                           zFract="0.55502405"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07222"
                           xFract="0.5904693"
                           y3="4.24555"
                           yFract="0.49423466"
                           z3="4.72184"
                           zFract="0.54968072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s1s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.62508"
                           xFract="0.18917946"
                           y3="2.67397"
                           yFract="0.31128326"
                           z3="2.93876"
                           zFract="0.3421081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.63234"
                           xFract="0.65567421"
                           y3="5.27374"
                           yFract="0.61392872"
                           z3="3.12698"
                           zFract="0.36401924"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23394"
                           xFract="0.84212031"
                           y3="5.36047"
                           yFract="0.62402517"
                           z3="1.01492"
                           zFract="0.11814927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.02515"
                           xFract="0.81781456"
                           y3="2.93269"
                           yFract="0.34140148"
                           z3="3.26823"
                           zFract="0.38046249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2352"
                           xFract="0.72585459"
                           y3="3.26798"
                           yFract="0.38043339"
                           z3="0.96993"
                           zFract="0.11291188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.88427"
                           xFract="0.91782678"
                           y3="1.2639"
                           yFract="0.14713363"
                           z3="1.20639"
                           zFract="0.14043875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.80891"
                           xFract="0.67622915"
                           y3="0.4146"
                           yFract="0.04826458"
                           z3="4.09509"
                           zFract="0.47671925"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.7495"
                           xFract="0.66931309"
                           y3="8.22408"
                           yFract="0.95738488"
                           z3="1.40047"
                           zFract="0.16303207"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.08679"
                           xFract="0.94140262"
                           y3="6.78558"
                           yFract="0.78992565"
                           z3="2.86904"
                           zFract="0.33399183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10477"
                           xFract="0.36143372"
                           y3="7.80117"
                           yFract="0.90815291"
                           z3="8.37768"
                           zFract="0.97526583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9827"
                           xFract="0.23081086"
                           y3="7.46973"
                           yFract="0.86956919"
                           z3="5.64582"
                           zFract="0.65724345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12728"
                           xFract="0.36405417"
                           y3="4.32973"
                           yFract="0.50403426"
                           z3="3.90932"
                           zFract="0.45509332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25966"
                           xFract="0.03022764"
                           y3="5.40803"
                           yFract="0.62956175"
                           z3="7.56375"
                           zFract="0.88051428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.97028"
                           xFract="0.81142702"
                           y3="2.48241"
                           yFract="0.2889833"
                           z3="6.57971"
                           zFract="0.76595983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.2817"
                           xFract="0.49844297"
                           y3="3.02699"
                           yFract="0.35237917"
                           z3="5.99126"
                           zFract="0.69745695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.00948"
                           xFract="0.35034079"
                           y3="7.32096"
                           yFract="0.85225052"
                           z3="3.17647"
                           zFract="0.36978049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27436"
                           xFract="0.1483513"
                           y3="6.9046"
                           yFract="0.80378105"
                           z3="1.23045"
                           zFract="0.14323964"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.30094"
                           xFract="0.38427034"
                           y3="3.87913"
                           yFract="0.45157883"
                           z3="1.49903"
                           zFract="0.17450568"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26651"
                           xFract="0.14743747"
                           y3="5.2892"
                           yFract="0.61572846"
                           z3="3.22604"
                           zFract="0.37555106"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.13573"
                           xFract="0.59786265"
                           y3="6.00256"
                           yFract="0.69877241"
                           z3="8.05587"
                           zFract="0.93780315"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.80859"
                           xFract="0.7926043"
                           y3="5.79482"
                           yFract="0.6745889"
                           z3="5.3528"
                           zFract="0.62313229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.60578"
                           xFract="0.3033451"
                           y3="4.56772"
                           yFract="0.53173924"
                           z3="7.69752"
                           zFract="0.89608677"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.38037"
                           xFract="0.04427978"
                           y3="3.83557"
                           yFract="0.4465079"
                           z3="5.40307"
                           zFract="0.62898434"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.22453"
                           xFract="0.37537527"
                           y3="0.87392"
                           yFract="0.10173512"
                           z3="5.67118"
                           zFract="0.66019567"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24348"
                           xFract="0.14475649"
                           y3="1.26314"
                           yFract="0.14704516"
                           z3="7.26758"
                           zFract="0.84603642"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.52097"
                           xFract="0.52629696"
                           y3="7.3516"
                           yFract="0.85581739"
                           z3="5.55704"
                           zFract="0.64690836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.6115"
                           xFract="0.88607297"
                           y3="7.69092"
                           yFract="0.89531845"
                           z3="7.94579"
                           zFract="0.92498848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.67411"
                           xFract="0.54412436"
                           y3="2.89936"
                           yFract="0.33752145"
                           z3="3.22989"
                           zFract="0.37599924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.4810"
                           xFract="0.05599436"
                           y3="3.39453"
                           yFract="0.39516538"
                           z3="0.32847"
                           zFract="0.03823798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4425"
                           xFract="0.40074968"
                           y3="1.63078"
                           yFract="0.18984301"
                           z3="1.52714"
                           zFract="0.17777803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80216"
                           xFract="0.55903097"
                           y3="1.43068"
                           yFract="0.16654889"
                           z3="7.41488"
                           zFract="0.86318397"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.29397"
                           xFract="0.03422175"
                           y3="0.99247"
                           yFract="0.11553581"
                           z3="4.50226"
                           zFract="0.52411889"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.33247"
                           xFract="0.73717802"
                           y3="6.63718"
                           yFract="0.77265005"
                           z3="2.16993"
                           zFract="0.25260676"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40673"
                           xFract="0.51299801"
                           y3="3.91773"
                           yFract="0.45607235"
                           z3="8.09236"
                           zFract="0.94205104"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.04335"
                           xFract="0.47069607"
                           y3="8.50469"
                           yFract="0.99005136"
                           z3="3.91607"
                           zFract="0.4558791"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.03972"
                           xFract="0.93592309"
                           y3="4.69015"
                           yFract="0.54599161"
                           z3="4.1173"
                           zFract="0.47930477"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.47876"
                           xFract="0.5213832"
                           y3="0.38887"
                           yFract="0.04526929"
                           z3="0.13656"
                           zFract="0.01589728"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.01529"
                           xFract="0.70025434"
                           y3="1.50902"
                           yFract="0.17566864"
                           z3="2.2111"
                           zFract="0.25739946"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.08447"
                           xFract="0.70830775"
                           y3="6.83365"
                           yFract="0.79552159"
                           z3="6.72923"
                           zFract="0.78336581"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.90826"
                           xFract="0.22214512"
                           y3="6.37283"
                           yFract="0.74187643"
                           z3="7.32248"
                           zFract="0.85242746"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5425"
                           xFract="0.87804052"
                           y3="3.89834"
                           yFract="0.45381511"
                           z3="7.94465"
                           zFract="0.92485577"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.64357"
                           xFract="0.30774433"
                           y3="5.82979"
                           yFract="0.67865984"
                           z3="1.95474"
                           zFract="0.22755597"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55447"
                           xFract="0.06454718"
                           y3="7.50684"
                           yFract="0.87388925"
                           z3="4.43873"
                           zFract="0.51672321"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.73014"
                           xFract="0.20140975"
                           y3="2.89411"
                           yFract="0.33691029"
                           z3="6.48196"
                           zFract="0.75458051"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.34583"
                           xFract="0.0402589"
                           y3="0.14308"
                           yFract="0.01665629"
                           z3="0.0601"
                           zFract="0.00699639"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54131"
                           xFract="0.17942759"
                           y3="1.95565"
                           yFract="0.22766191"
                           z3="1.26926"
                           zFract="0.1477576"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.06214"
                           xFract="0.82212066"
                           y3="1.8326"
                           yFract="0.21333736"
                           z3="4.7627"
                           zFract="0.55443733"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07354"
                           xFract="0.59062296"
                           y3="4.23933"
                           yFract="0.49351058"
                           z3="4.72936"
                           zFract="0.55055614"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a33" order="S"/>
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                     <bond atomRefs2="a4 a5" order="S"/>
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                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
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                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O3O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s1s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.62207"
                           xFract="0.18882906"
                           y3="2.6763"
                           yFract="0.3115545"
                           z3="2.93434"
                           zFract="0.34159356"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.62744"
                           xFract="0.65510379"
                           y3="5.27376"
                           yFract="0.61393105"
                           z3="3.12436"
                           zFract="0.36371424"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23437"
                           xFract="0.84217037"
                           y3="5.3599"
                           yFract="0.62395882"
                           z3="1.01519"
                           zFract="0.1181807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.02952"
                           xFract="0.81832329"
                           y3="2.93414"
                           yFract="0.34157028"
                           z3="3.27184"
                           zFract="0.38088274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.23061"
                           xFract="0.72532026"
                           y3="3.26285"
                           yFract="0.3798362"
                           z3="0.97881"
                           zFract="0.11394562"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.88033"
                           xFract="0.91736812"
                           y3="1.26738"
                           yFract="0.14753875"
                           z3="1.20163"
                           zFract="0.13988463"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81236"
                           xFract="0.67663077"
                           y3="0.41118"
                           yFract="0.04786645"
                           z3="4.0960"
                           zFract="0.47682519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.75546"
                           xFract="0.67000691"
                           y3="8.22047"
                           yFract="0.95696463"
                           z3="1.40546"
                           zFract="0.16361297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.08288"
                           xFract="0.94094745"
                           y3="6.78112"
                           yFract="0.78940645"
                           z3="2.8704"
                           zFract="0.33415015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10662"
                           xFract="0.36164909"
                           y3="7.81189"
                           yFract="0.90940085"
                           z3="8.37297"
                           zFract="0.97471752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98196"
                           xFract="0.23072472"
                           y3="7.47517"
                           yFract="0.87020247"
                           z3="5.64945"
                           zFract="0.65766603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1267"
                           xFract="0.36398665"
                           y3="4.33746"
                           yFract="0.50493412"
                           z3="3.91771"
                           zFract="0.45607002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25218"
                           xFract="0.02935688"
                           y3="5.40934"
                           yFract="0.62971425"
                           z3="7.56843"
                           zFract="0.88105909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.97865"
                           xFract="0.81240139"
                           y3="2.47244"
                           yFract="0.28782267"
                           z3="6.58131"
                           zFract="0.76614609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.27869"
                           xFract="0.49809257"
                           y3="3.03207"
                           yFract="0.35297054"
                           z3="5.98913"
                           zFract="0.69720899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.01406"
                           xFract="0.35087396"
                           y3="7.3240"
                           yFract="0.85260441"
                           z3="3.17724"
                           zFract="0.36987013"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27643"
                           xFract="0.14859228"
                           y3="6.90489"
                           yFract="0.80381481"
                           z3="1.23102"
                           zFract="0.14330599"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29834"
                           xFract="0.38396767"
                           y3="3.88117"
                           yFract="0.45181631"
                           z3="1.49271"
                           zFract="0.17376995"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26932"
                           xFract="0.14776459"
                           y3="5.28208"
                           yFract="0.6148996"
                           z3="3.22755"
                           zFract="0.37572684"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.13894"
                           xFract="0.59823633"
                           y3="6.00473"
                           yFract="0.69902502"
                           z3="8.0468"
                           zFract="0.93674729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81027"
                           xFract="0.79279987"
                           y3="5.79434"
                           yFract="0.67453302"
                           z3="5.35882"
                           zFract="0.62383309"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.60233"
                           xFract="0.30294348"
                           y3="4.57406"
                           yFract="0.5324773"
                           z3="7.70292"
                           zFract="0.8967154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.37499"
                           xFract="0.04365349"
                           y3="3.83956"
                           yFract="0.44697239"
                           z3="5.39892"
                           zFract="0.62850123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21798"
                           xFract="0.37461277"
                           y3="0.87308"
                           yFract="0.10163734"
                           z3="5.6693"
                           zFract="0.65997681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.24103"
                           xFract="0.14447128"
                           y3="1.26223"
                           yFract="0.14693922"
                           z3="7.26009"
                           zFract="0.84516449"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.51353"
                           xFract="0.52543085"
                           y3="7.33484"
                           yFract="0.85386632"
                           z3="5.55755"
                           zFract="0.64696773"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.61103"
                           xFract="0.88601826"
                           y3="7.69713"
                           yFract="0.89604137"
                           z3="7.94807"
                           zFract="0.9252539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.67887"
                           xFract="0.54467848"
                           y3="2.90183"
                           yFract="0.33780899"
                           z3="3.2234"
                           zFract="0.37524373"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.48703"
                           xFract="0.05669633"
                           y3="3.39586"
                           yFract="0.39532021"
                           z3="0.32542"
                           zFract="0.03788292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43848"
                           xFract="0.40028171"
                           y3="1.63439"
                           yFract="0.19026326"
                           z3="1.52861"
                           zFract="0.17794916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80433"
                           xFract="0.55928358"
                           y3="1.43235"
                           yFract="0.1667433"
                           z3="7.41247"
                           zFract="0.86290341"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.29668"
                           xFract="0.03453723"
                           y3="0.98606"
                           yFract="0.11478961"
                           z3="4.50724"
                           zFract="0.52469862"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.34769"
                           xFract="0.73894982"
                           y3="6.6318"
                           yFract="0.77202375"
                           z3="2.17192"
                           zFract="0.25283842"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40648"
                           xFract="0.51296891"
                           y3="3.91893"
                           yFract="0.45621204"
                           z3="8.09184"
                           zFract="0.94199051"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.05205"
                           xFract="0.47170886"
                           y3="8.50579"
                           yFract="0.99017942"
                           z3="3.91118"
                           zFract="0.45530985"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.03412"
                           xFract="0.93527118"
                           y3="4.69324"
                           yFract="0.54635133"
                           z3="4.11745"
                           zFract="0.47932223"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.48238"
                           xFract="0.52180461"
                           y3="0.37913"
                           yFract="0.04413543"
                           z3="0.13794"
                           zFract="0.01605793"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.01093"
                           xFract="0.69974678"
                           y3="1.50681"
                           yFract="0.17541137"
                           z3="2.21701"
                           zFract="0.25808745"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07747"
                           xFract="0.70749286"
                           y3="6.83563"
                           yFract="0.79575209"
                           z3="6.72066"
                           zFract="0.78236815"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.91686"
                           xFract="0.22314627"
                           y3="6.36614"
                           yFract="0.74109763"
                           z3="7.31822"
                           zFract="0.85193155"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54425"
                           xFract="0.87824424"
                           y3="3.89574"
                           yFract="0.45351244"
                           z3="7.95645"
                           zFract="0.92622943"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.64868"
                           xFract="0.30833919"
                           y3="5.83032"
                           yFract="0.67872154"
                           z3="1.94073"
                           zFract="0.22592503"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55427"
                           xFract="0.0645239"
                           y3="7.49075"
                           yFract="0.87201618"
                           z3="4.43913"
                           zFract="0.51676977"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.72095"
                           xFract="0.20033992"
                           y3="2.89915"
                           yFract="0.33749701"
                           z3="6.49109"
                           zFract="0.75564336"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.35069"
                           xFract="0.04082466"
                           y3="0.13761"
                           yFract="0.01601951"
                           z3="0.05403"
                           zFract="0.00628976"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54052"
                           xFract="0.17933563"
                           y3="1.95197"
                           yFract="0.22723351"
                           z3="1.26468"
                           zFract="0.14722443"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.08059"
                           xFract="0.82426847"
                           y3="1.8337"
                           yFract="0.21346542"
                           z3="4.75853"
                           zFract="0.55395189"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07455"
                           xFract="0.59074054"
                           y3="4.23343"
                           yFract="0.49282374"
                           z3="4.73637"
                           zFract="0.55137219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O4O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s1s12s16s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6s28;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.61902"
                           xFract="0.188474"
                           y3="2.67869"
                           yFract="0.31183273"
                           z3="2.93011"
                           zFract="0.34110113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.62243"
                           xFract="0.65452056"
                           y3="5.27364"
                           yFract="0.61391708"
                           z3="3.1219"
                           zFract="0.36342787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23486"
                           xFract="0.84222741"
                           y3="5.35937"
                           yFract="0.62389712"
                           z3="1.01533"
                           zFract="0.118197"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.03409"
                           xFract="0.81885529"
                           y3="2.9358"
                           yFract="0.34176352"
                           z3="3.27532"
                           zFract="0.38128786"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.2259"
                           xFract="0.72477195"
                           y3="3.25765"
                           yFract="0.37923085"
                           z3="0.98758"
                           zFract="0.11496656"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.87638"
                           xFract="0.91690829"
                           y3="1.27081"
                           yFract="0.14793804"
                           z3="1.19694"
                           zFract="0.13933866"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81591"
                           xFract="0.67704403"
                           y3="0.40791"
                           yFract="0.04748578"
                           z3="4.0970"
                           zFract="0.4769416"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.76135"
                           xFract="0.67069257"
                           y3="8.2169"
                           yFract="0.95654904"
                           z3="1.41035"
                           zFract="0.16418223"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.07901"
                           xFract="0.94049693"
                           y3="6.7769"
                           yFract="0.78891519"
                           z3="2.87199"
                           zFract="0.33433525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10836"
                           xFract="0.36185164"
                           y3="7.82243"
                           yFract="0.91062784"
                           z3="8.36809"
                           zFract="0.97414943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98112"
                           xFract="0.23062693"
                           y3="7.48043"
                           yFract="0.8708148"
                           z3="5.65314"
                           zFract="0.65809559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12624"
                           xFract="0.3639331"
                           y3="4.34521"
                           yFract="0.50583632"
                           z3="3.92632"
                           zFract="0.45707233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24469"
                           xFract="0.02848495"
                           y3="5.4107"
                           yFract="0.62987257"
                           z3="7.57306"
                           zFract="0.88159808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.98701"
                           xFract="0.8133746"
                           y3="2.46256"
                           yFract="0.28667252"
                           z3="6.58289"
                           zFract="0.76633002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.27568"
                           xFract="0.49774217"
                           y3="3.03735"
                           yFract="0.3535852"
                           z3="5.9870"
                           zFract="0.69696103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.01855"
                           xFract="0.35139665"
                           y3="7.32675"
                           yFract="0.85292454"
                           z3="3.17784"
                           zFract="0.36993998"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27838"
                           xFract="0.14881928"
                           y3="6.90529"
                           yFract="0.80386137"
                           z3="1.2314"
                           zFract="0.14335023"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29578"
                           xFract="0.38366966"
                           y3="3.88345"
                           yFract="0.45208173"
                           z3="1.48629"
                           zFract="0.17302258"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27188"
                           xFract="0.1480626"
                           y3="5.27494"
                           yFract="0.61406842"
                           z3="3.22901"
                           zFract="0.3758968"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.14203"
                           xFract="0.59859605"
                           y3="6.00664"
                           yFract="0.69924737"
                           z3="8.0378"
                           zFract="0.93569958"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81207"
                           xFract="0.79300941"
                           y3="5.79376"
                           yFract="0.6744655"
                           z3="5.3648"
                           zFract="0.62452924"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.59897"
                           xFract="0.30255233"
                           y3="4.58035"
                           yFract="0.53320953"
                           z3="7.70823"
                           zFract="0.89733355"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.36992"
                           xFract="0.04306327"
                           y3="3.84338"
                           yFract="0.44741709"
                           z3="5.39485"
                           zFract="0.62802743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.21142"
                           xFract="0.37384911"
                           y3="0.87231"
                           yFract="0.1015477"
                           z3="5.66733"
                           zFract="0.65974748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23854"
                           xFract="0.14418141"
                           y3="1.26129"
                           yFract="0.14682979"
                           z3="7.25269"
                           zFract="0.84430304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.50621"
                           xFract="0.52457872"
                           y3="7.31817"
                           yFract="0.85192573"
                           z3="5.55806"
                           zFract="0.6470271"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.6104"
                           xFract="0.88594492"
                           y3="7.70323"
                           yFract="0.89675148"
                           z3="7.95021"
                           zFract="0.92550302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.68368"
                           xFract="0.54523842"
                           y3="2.90411"
                           yFract="0.33807441"
                           z3="3.21692"
                           zFract="0.37448937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49313"
                           xFract="0.05740645"
                           y3="3.39701"
                           yFract="0.39545408"
                           z3="0.32252"
                           zFract="0.03754533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43453"
                           xFract="0.39982188"
                           y3="1.63775"
                           yFract="0.19065441"
                           z3="1.52995"
                           zFract="0.17810515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80666"
                           xFract="0.55955482"
                           y3="1.43414"
                           yFract="0.16695168"
                           z3="7.40987"
                           zFract="0.86260074"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.29934"
                           xFract="0.03484689"
                           y3="0.97951"
                           yFract="0.11402711"
                           z3="4.51223"
                           zFract="0.52527952"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.36305"
                           xFract="0.74073791"
                           y3="6.62649"
                           yFract="0.7714056"
                           z3="2.1736"
                           zFract="0.25303399"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40611"
                           xFract="0.51292583"
                           y3="3.92037"
                           yFract="0.45637968"
                           z3="8.0916"
                           zFract="0.94196257"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.06092"
                           xFract="0.47274144"
                           y3="8.50752"
                           yFract="0.99038081"
                           z3="3.90724"
                           zFract="0.45485118"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.02818"
                           xFract="0.93457969"
                           y3="4.69661"
                           yFract="0.54674364"
                           z3="4.11727"
                           zFract="0.47930128"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.48566"
                           xFract="0.52218644"
                           y3="0.36874"
                           yFract="0.04292591"
                           z3="0.14111"
                           zFract="0.01642695"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.00684"
                           xFract="0.69927065"
                           y3="1.50483"
                           yFract="0.17518087"
                           z3="2.22259"
                           zFract="0.25873703"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0708"
                           xFract="0.70671639"
                           y3="6.83822"
                           yFract="0.79605359"
                           z3="6.71201"
                           zFract="0.78136119"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.92556"
                           xFract="0.22415906"
                           y3="6.35982"
                           yFract="0.7403619"
                           z3="7.31419"
                           zFract="0.8514624"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54572"
                           xFract="0.87841537"
                           y3="3.89348"
                           yFract="0.45324935"
                           z3="7.96821"
                           zFract="0.92759844"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.65364"
                           xFract="0.3089166"
                           y3="5.83092"
                           yFract="0.67879139"
                           z3="1.92718"
                           zFract="0.22434765"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55379"
                           xFract="0.06446802"
                           y3="7.47525"
                           yFract="0.87021179"
                           z3="4.43893"
                           zFract="0.51674649"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.71179"
                           xFract="0.19927358"
                           y3="2.90447"
                           yFract="0.33811632"
                           z3="6.50002"
                           zFract="0.75668292"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.35584"
                           xFract="0.04142419"
                           y3="0.13177"
                           yFract="0.01533966"
                           z3="0.04789"
                           zFract="0.00557499"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53964"
                           xFract="0.17923319"
                           y3="1.94867"
                           yFract="0.22684935"
                           z3="1.25994"
                           zFract="0.14667264"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.09925"
                           xFract="0.82644072"
                           y3="1.8338"
                           yFract="0.21347706"
                           z3="4.75526"
                           zFract="0.55357122"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07525"
                           xFract="0.59082203"
                           y3="4.22786"
                           yFract="0.49217532"
                           z3="4.74284"
                           zFract="0.55212538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a23" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O4O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;;s11;s16;s1s12;s1s12s17;;s2;s13;s13;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6s28;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.61593"
                           xFract="0.18811429"
                           y3="2.68113"
                           yFract="0.31211678"
                           z3="2.92605"
                           zFract="0.3406285"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.6173"
                           xFract="0.65392337"
                           y3="5.27339"
                           yFract="0.61388798"
                           z3="3.11961"
                           zFract="0.36316128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2354"
                           xFract="0.84229027"
                           y3="5.35889"
                           yFract="0.62384124"
                           z3="1.01534"
                           zFract="0.11819817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.03886"
                           xFract="0.81941058"
                           y3="2.93768"
                           yFract="0.34198238"
                           z3="3.27864"
                           zFract="0.38167435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.22107"
                           xFract="0.72420968"
                           y3="3.25238"
                           yFract="0.37861736"
                           z3="0.99625"
                           zFract="0.11597585"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.87241"
                           xFract="0.91644613"
                           y3="1.2742"
                           yFract="0.14833268"
                           z3="1.1923"
                           zFract="0.1387985"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.81956"
                           xFract="0.67746894"
                           y3="0.40478"
                           yFract="0.04712141"
                           z3="4.09809"
                           zFract="0.47706849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.76717"
                           xFract="0.67137009"
                           y3="8.21335"
                           yFract="0.95613578"
                           z3="1.41514"
                           zFract="0.16473984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.07521"
                           xFract="0.94005457"
                           y3="6.77292"
                           yFract="0.78845186"
                           z3="2.87383"
                           zFract="0.33454944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1100"
                           xFract="0.36204256"
                           y3="7.83276"
                           yFract="0.91183038"
                           z3="8.36303"
                           zFract="0.97356038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98015"
                           xFract="0.23051401"
                           y3="7.48551"
                           yFract="0.87140618"
                           z3="5.65689"
                           zFract="0.65853214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12591"
                           xFract="0.36389468"
                           y3="4.35298"
                           yFract="0.50674084"
                           z3="3.93517"
                           zFract="0.45810258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23721"
                           xFract="0.02761419"
                           y3="5.4121"
                           yFract="0.63003554"
                           z3="7.57764"
                           zFract="0.88213125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="6.99537"
                           xFract="0.8143478"
                           y3="2.45277"
                           yFract="0.28553284"
                           z3="6.58446"
                           zFract="0.76651278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.27265"
                           xFract="0.49738944"
                           y3="3.04283"
                           yFract="0.35422314"
                           z3="5.98486"
                           zFract="0.69671191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.02295"
                           xFract="0.35190886"
                           y3="7.32922"
                           yFract="0.85321208"
                           z3="3.17826"
                           zFract="0.36998887"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28022"
                           xFract="0.14903348"
                           y3="6.90581"
                           yFract="0.80392191"
                           z3="1.23159"
                           zFract="0.14337235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29328"
                           xFract="0.38337863"
                           y3="3.88598"
                           yFract="0.45237625"
                           z3="1.47976"
                           zFract="0.17226241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.2742"
                           xFract="0.14833268"
                           y3="5.26781"
                           yFract="0.6132384"
                           z3="3.23042"
                           zFract="0.37606094"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.14501"
                           xFract="0.59894296"
                           y3="6.0083"
                           yFract="0.69944062"
                           z3="8.02889"
                           zFract="0.93466235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81401"
                           xFract="0.79323525"
                           y3="5.79308"
                           yFract="0.67438634"
                           z3="5.37073"
                           zFract="0.62521956"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.59571"
                           xFract="0.30217283"
                           y3="4.58661"
                           yFract="0.53393827"
                           z3="7.71347"
                           zFract="0.89794355"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.36517"
                           xFract="0.04251032"
                           y3="3.84701"
                           yFract="0.44783966"
                           z3="5.39086"
                           zFract="0.62756294"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.20485"
                           xFract="0.37308428"
                           y3="0.87161"
                           yFract="0.10146621"
                           z3="5.66526"
                           zFract="0.65950651"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23599"
                           xFract="0.14388456"
                           y3="1.26032"
                           yFract="0.14671687"
                           z3="7.24536"
                           zFract="0.84344974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.4990"
                           xFract="0.52373938"
                           y3="7.30159"
                           yFract="0.84999561"
                           z3="5.55858"
                           zFract="0.64708763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60958"
                           xFract="0.88584946"
                           y3="7.70921"
                           yFract="0.89744763"
                           z3="7.95219"
                           zFract="0.92573351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.68854"
                           xFract="0.54580419"
                           y3="2.90622"
                           yFract="0.33832004"
                           z3="3.21044"
                           zFract="0.37373502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.49931"
                           xFract="0.05812587"
                           y3="3.3980"
                           yFract="0.39556933"
                           z3="0.31975"
                           zFract="0.03722286"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43063"
                           xFract="0.39936787"
                           y3="1.64086"
                           yFract="0.19101645"
                           z3="1.53116"
                           zFract="0.17824601"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.80912"
                           xFract="0.5598412"
                           y3="1.43603"
                           yFract="0.1671717"
                           z3="7.40713"
                           zFract="0.86228177"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.30196"
                           xFract="0.03515189"
                           y3="0.97283"
                           yFract="0.11324947"
                           z3="4.51725"
                           zFract="0.52586391"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37844"
                           xFract="0.7425295"
                           y3="6.62127"
                           yFract="0.77079792"
                           z3="2.17496"
                           zFract="0.25319231"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40561"
                           xFract="0.51286763"
                           y3="3.92204"
                           yFract="0.45657409"
                           z3="8.09165"
                           zFract="0.94196839"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.06992"
                           xFract="0.47378915"
                           y3="8.50989"
                           yFract="0.99065671"
                           z3="3.90425"
                           zFract="0.45450311"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.02188"
                           xFract="0.93384629"
                           y3="4.70027"
                           yFract="0.54716971"
                           z3="4.11676"
                           zFract="0.47924191"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.48869"
                           xFract="0.52253917"
                           y3="0.35784"
                           yFract="0.04165701"
                           z3="0.14593"
                           zFract="0.01698806"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.00302"
                           xFract="0.69882596"
                           y3="1.50311"
                           yFract="0.17498064"
                           z3="2.22783"
                           zFract="0.25934703"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06449"
                           xFract="0.70598183"
                           y3="6.84145"
                           yFract="0.79642961"
                           z3="6.70328"
                           zFract="0.78034491"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.93428"
                           xFract="0.22517417"
                           y3="6.3539"
                           yFract="0.73967274"
                           z3="7.31039"
                           zFract="0.85102004"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54688"
                           xFract="0.87855041"
                           y3="3.89156"
                           yFract="0.45302584"
                           z3="7.97993"
                           zFract="0.92896279"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.65845"
                           xFract="0.30947654"
                           y3="5.83162"
                           yFract="0.67887287"
                           z3="1.91415"
                           zFract="0.22283079"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55304"
                           xFract="0.06438071"
                           y3="7.46034"
                           yFract="0.86847608"
                           z3="4.43812"
                           zFract="0.5166522"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.70266"
                           xFract="0.19821074"
                           y3="2.91012"
                           yFract="0.33877405"
                           z3="6.50873"
                           zFract="0.75769687"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.36127"
                           xFract="0.04205631"
                           y3="0.1256"
                           yFract="0.0146214"
                           z3="0.04173"
                           zFract="0.00485789"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53868"
                           xFract="0.17912143"
                           y3="1.94575"
                           yFract="0.22650943"
                           z3="1.25504"
                           zFract="0.14610222"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.1181"
                           xFract="0.8286351"
                           y3="1.83289"
                           yFract="0.21337112"
                           z3="4.7529"
                           zFract="0.55329649"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07565"
                           xFract="0.59086859"
                           y3="4.22265"
                           yFract="0.49156882"
                           z3="4.74872"
                           zFract="0.55280989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O5O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6s7s28;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.61279"
                           xFract="0.18774875"
                           y3="2.68363"
                           yFract="0.31240781"
                           z3="2.92217"
                           zFract="0.34017682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.61206"
                           xFract="0.65331337"
                           y3="5.27301"
                           yFract="0.61384374"
                           z3="3.11746"
                           zFract="0.362911"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23601"
                           xFract="0.84236128"
                           y3="5.35842"
                           yFract="0.62378653"
                           z3="1.0152"
                           zFract="0.11818187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.04382"
                           xFract="0.81998798"
                           y3="2.93979"
                           yFract="0.34222801"
                           z3="3.28182"
                           zFract="0.38204454"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.21613"
                           xFract="0.72363461"
                           y3="3.24704"
                           yFract="0.37799572"
                           z3="1.00482"
                           zFract="0.11697351"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.86842"
                           xFract="0.91598165"
                           y3="1.27753"
                           yFract="0.14872033"
                           z3="1.18771"
                           zFract="0.13826417"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82332"
                           xFract="0.67790665"
                           y3="0.4018"
                           yFract="0.0467745"
                           z3="4.09929"
                           zFract="0.47720818"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.77293"
                           xFract="0.67204063"
                           y3="8.20983"
                           yFract="0.95572601"
                           z3="1.41983"
                           zFract="0.16528582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.07151"
                           xFract="0.93962384"
                           y3="6.76919"
                           yFract="0.78801765"
                           z3="2.87591"
                           zFract="0.33479158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11151"
                           xFract="0.36221834"
                           y3="7.84289"
                           yFract="0.91300964"
                           z3="8.35778"
                           zFract="0.97294922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97906"
                           xFract="0.23038712"
                           y3="7.49041"
                           yFract="0.8719766"
                           z3="5.66071"
                           zFract="0.65897683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12572"
                           xFract="0.36387256"
                           y3="4.36075"
                           yFract="0.50764537"
                           z3="3.94426"
                           zFract="0.45916077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22972"
                           xFract="0.02674226"
                           y3="5.41357"
                           yFract="0.63020667"
                           z3="7.58217"
                           zFract="0.8826586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.00372"
                           xFract="0.81531985"
                           y3="2.44306"
                           yFract="0.28440248"
                           z3="6.58604"
                           zFract="0.76669672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.2696"
                           xFract="0.49703438"
                           y3="3.04849"
                           yFract="0.35488203"
                           z3="5.98275"
                           zFract="0.69646628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.02725"
                           xFract="0.35240943"
                           y3="7.33139"
                           yFract="0.8534647"
                           z3="3.1785"
                           zFract="0.37001681"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28195"
                           xFract="0.14923487"
                           y3="6.90645"
                           yFract="0.80399641"
                           z3="1.23159"
                           zFract="0.14337235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.29083"
                           xFract="0.38309341"
                           y3="3.88874"
                           yFract="0.45269755"
                           z3="1.47315"
                           zFract="0.17149293"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27628"
                           xFract="0.14857482"
                           y3="5.26068"
                           yFract="0.61240838"
                           z3="3.23176"
                           zFract="0.37621693"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.14787"
                           xFract="0.5992759"
                           y3="6.0097"
                           yFract="0.69960359"
                           z3="8.02005"
                           zFract="0.93363326"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81609"
                           xFract="0.79347739"
                           y3="5.79229"
                           yFract="0.67429437"
                           z3="5.37661"
                           zFract="0.62590407"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.59256"
                           xFract="0.30180613"
                           y3="4.59281"
                           yFract="0.53466003"
                           z3="7.71864"
                           zFract="0.8985454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.36074"
                           xFract="0.04199461"
                           y3="3.85048"
                           yFract="0.44824361"
                           z3="5.38696"
                           zFract="0.62710894"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.19827"
                           xFract="0.37231828"
                           y3="0.87098"
                           yFract="0.10139287"
                           z3="5.66309"
                           zFract="0.65925389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23339"
                           xFract="0.14358189"
                           y3="1.25932"
                           yFract="0.14660046"
                           z3="7.23811"
                           zFract="0.84260575"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.49188"
                           xFract="0.52291053"
                           y3="7.28508"
                           yFract="0.84807364"
                           z3="5.55909"
                           zFract="0.647147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60858"
                           xFract="0.88573305"
                           y3="7.71508"
                           yFract="0.89813097"
                           z3="7.95401"
                           zFract="0.92594539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.69344"
                           xFract="0.54637461"
                           y3="2.90818"
                           yFract="0.33854821"
                           z3="3.20395"
                           zFract="0.37297951"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.50557"
                           xFract="0.05885462"
                           y3="3.3988"
                           yFract="0.39566246"
                           z3="0.31713"
                           zFract="0.03691786"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4268"
                           xFract="0.39892201"
                           y3="1.64371"
                           yFract="0.19134822"
                           z3="1.53224"
                           zFract="0.17837173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81171"
                           xFract="0.5601427"
                           y3="1.4380"
                           yFract="0.16740103"
                           z3="7.40427"
                           zFract="0.86194883"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.30455"
                           xFract="0.0354534"
                           y3="0.96599"
                           yFract="0.11245321"
                           z3="4.52229"
                           zFract="0.52645063"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.39373"
                           xFract="0.74430945"
                           y3="6.61615"
                           yFract="0.77020189"
                           z3="2.17596"
                           zFract="0.25330872"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40498"
                           xFract="0.51279429"
                           y3="3.92393"
                           yFract="0.4567941"
                           z3="8.09197"
                           zFract="0.94200564"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.0790"
                           xFract="0.47484618"
                           y3="8.51285"
                           yFract="0.99100129"
                           z3="3.90218"
                           zFract="0.45426213"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.01521"
                           xFract="0.93306982"
                           y3="4.70421"
                           yFract="0.54762837"
                           z3="4.11592"
                           zFract="0.47914412"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.49156"
                           xFract="0.52287327"
                           y3="0.3466"
                           yFract="0.04034854"
                           z3="0.15229"
                           zFract="0.01772844"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.99947"
                           xFract="0.69841269"
                           y3="1.50163"
                           yFract="0.17480835"
                           z3="2.23274"
                           zFract="0.25991862"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05856"
                           xFract="0.7052915"
                           y3="6.84534"
                           yFract="0.79688245"
                           z3="6.69448"
                           zFract="0.77932048"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.94297"
                           xFract="0.2261858"
                           y3="6.3484"
                           yFract="0.73903247"
                           z3="7.30681"
                           zFract="0.85060328"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5477"
                           xFract="0.87864586"
                           y3="3.88999"
                           yFract="0.45284307"
                           z3="7.9916"
                           zFract="0.93032133"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.6631"
                           xFract="0.31001786"
                           y3="5.83242"
                           yFract="0.678966"
                           z3="1.90166"
                           zFract="0.2213768"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55203"
                           xFract="0.06426314"
                           y3="7.44601"
                           yFract="0.86680789"
                           z3="4.43671"
                           zFract="0.51648805"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.69354"
                           xFract="0.19714905"
                           y3="2.91611"
                           yFract="0.33947136"
                           z3="6.51722"
                           zFract="0.75868521"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.36699"
                           xFract="0.04272219"
                           y3="0.11915"
                           yFract="0.01387054"
                           z3="0.03558"
                           zFract="0.00414195"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53763"
                           xFract="0.1789992"
                           y3="1.94322"
                           yFract="0.2262149"
                           z3="1.25001"
                           zFract="0.14551666"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.13711"
                           xFract="0.8308481"
                           y3="1.83095"
                           yFract="0.21314528"
                           z3="4.75147"
                           zFract="0.55313002"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07579"
                           xFract="0.59088489"
                           y3="4.21783"
                           yFract="0.49100771"
                           z3="4.75398"
                           zFract="0.55342222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a32" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OO1O1O5O4O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s12s18;;s1s18s28;s14s15s24;s1;s2s3s8s9;s22;s16s26;s21;s30;s4s5s6s7s28;s20s21s26s27;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.60961"
                           xFract="0.18737856"
                           y3="2.68619"
                           yFract="0.31270582"
                           z3="2.91845"
                           zFract="0.33974377"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.6067"
                           xFract="0.6526894"
                           y3="5.27249"
                           yFract="0.61378321"
                           z3="3.11548"
                           zFract="0.3626805"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23667"
                           xFract="0.84243811"
                           y3="5.35796"
                           yFract="0.62373298"
                           z3="1.01492"
                           zFract="0.11814927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.04898"
                           xFract="0.82058867"
                           y3="2.94212"
                           yFract="0.34249925"
                           z3="3.28486"
                           zFract="0.38239843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.21107"
                           xFract="0.72304556"
                           y3="3.24163"
                           yFract="0.37736592"
                           z3="1.01328"
                           zFract="0.11795836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.86444"
                           xFract="0.91551833"
                           y3="1.28081"
                           yFract="0.14910216"
                           z3="1.18316"
                           zFract="0.13773449"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.82723"
                           xFract="0.67836182"
                           y3="0.39898"
                           yFract="0.04644622"
                           z3="4.1006"
                           zFract="0.47736068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.77864"
                           xFract="0.67270534"
                           y3="8.20633"
                           yFract="0.95531856"
                           z3="1.42444"
                           zFract="0.16582248"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06793"
                           xFract="0.93920709"
                           y3="6.76569"
                           yFract="0.7876102"
                           z3="2.87827"
                           zFract="0.33506632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11287"
                           xFract="0.36237666"
                           y3="7.85281"
                           yFract="0.91416445"
                           z3="8.35234"
                           zFract="0.97231594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97784"
                           xFract="0.2302451"
                           y3="7.49512"
                           yFract="0.8725249"
                           z3="5.66459"
                           zFract="0.65942851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12568"
                           xFract="0.36386791"
                           y3="4.36852"
                           yFract="0.50854989"
                           z3="3.95358"
                           zFract="0.46024573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.22223"
                           xFract="0.02587033"
                           y3="5.41511"
                           yFract="0.63038595"
                           z3="7.58665"
                           zFract="0.88318013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.01208"
                           xFract="0.81629305"
                           y3="2.43342"
                           yFract="0.28328026"
                           z3="6.58762"
                           zFract="0.76688065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.26652"
                           xFract="0.49667583"
                           y3="3.05432"
                           yFract="0.35556072"
                           z3="5.98065"
                           zFract="0.69622181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03146"
                           xFract="0.35289953"
                           y3="7.33326"
                           yFract="0.85368239"
                           z3="3.17856"
                           zFract="0.37002379"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28356"
                           xFract="0.1494223"
                           y3="6.9072"
                           yFract="0.80408372"
                           z3="1.2314"
                           zFract="0.14335023"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28843"
                           xFract="0.38281402"
                           y3="3.89176"
                           yFract="0.45304912"
                           z3="1.46644"
                           zFract="0.1707118"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27813"
                           xFract="0.14879018"
                           y3="5.25356"
                           yFract="0.61157952"
                           z3="3.23303"
                           zFract="0.37636478"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.15062"
                           xFract="0.59959603"
                           y3="6.01084"
                           yFract="0.6997363"
                           z3="8.01129"
                           zFract="0.93261349"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.81831"
                           xFract="0.79373582"
                           y3="5.79139"
                           yFract="0.6741896"
                           z3="5.38243"
                           zFract="0.62658159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.5895"
                           xFract="0.30144991"
                           y3="4.59897"
                           yFract="0.53537713"
                           z3="7.72374"
                           zFract="0.8991391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.35661"
                           xFract="0.04151383"
                           y3="3.85377"
                           yFract="0.44862661"
                           z3="5.38314"
                           zFract="0.62666424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1917"
                           xFract="0.37155345"
                           y3="0.87042"
                           yFract="0.10132768"
                           z3="5.66083"
                           zFract="0.6589908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.23074"
                           xFract="0.1432734"
                           y3="1.25829"
                           yFract="0.14648056"
                           z3="7.23092"
                           zFract="0.84176874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.48485"
                           xFract="0.52209215"
                           y3="7.26865"
                           yFract="0.84616098"
                           z3="5.55959"
                           zFract="0.64720521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60738"
                           xFract="0.88559336"
                           y3="7.72083"
                           yFract="0.89880034"
                           z3="7.95568"
                           zFract="0.92613979"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.69837"
                           xFract="0.54694852"
                           y3="2.9100"
                           yFract="0.33876008"
                           z3="3.19747"
                           zFract="0.37222515"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51193"
                           xFract="0.059595"
                           y3="3.39942"
                           yFract="0.39573464"
                           z3="0.31465"
                           zFract="0.03662916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.42302"
                           xFract="0.39848197"
                           y3="1.64631"
                           yFract="0.1916509"
                           z3="1.5332"
                           zFract="0.17848349"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81442"
                           xFract="0.56045818"
                           y3="1.44002"
                           yFract="0.16763618"
                           z3="7.40131"
                           zFract="0.86160425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.30711"
                           xFract="0.03575141"
                           y3="0.95899"
                           yFract="0.11163833"
                           z3="4.52735"
                           zFract="0.52703967"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.4088"
                           xFract="0.74606378"
                           y3="6.61113"
                           yFract="0.7696175"
                           z3="2.17657"
                           zFract="0.25337974"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40421"
                           xFract="0.51270465"
                           y3="3.92605"
                           yFract="0.4570409"
                           z3="8.09256"
                           zFract="0.94207432"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.08811"
                           xFract="0.47590669"
                           y3="8.5164"
                           yFract="0.99141455"
                           z3="3.90104"
                           zFract="0.45412942"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00816"
                           xFract="0.93224912"
                           y3="4.70842"
                           yFract="0.54811847"
                           z3="4.11476"
                           zFract="0.47900908"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.49438"
                           xFract="0.52320156"
                           y3="0.33518"
                           yFract="0.03901911"
                           z3="0.16007"
                           zFract="0.01863413"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.99619"
                           xFract="0.69803086"
                           y3="1.50039"
                           yFract="0.174664"
                           z3="2.23732"
                           zFract="0.26045179"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05303"
                           xFract="0.70464774"
                           y3="6.84991"
                           yFract="0.79741446"
                           z3="6.68563"
                           zFract="0.77829023"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.95159"
                           xFract="0.22718927"
                           y3="6.34338"
                           yFract="0.73844808"
                           z3="7.30343"
                           zFract="0.85020981"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54814"
                           xFract="0.87869708"
                           y3="3.88877"
                           yFract="0.45270104"
                           z3="8.00321"
                           zFract="0.93167288"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.66759"
                           xFract="0.31054055"
                           y3="5.83332"
                           yFract="0.67907077"
                           z3="1.88974"
                           zFract="0.21998917"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55079"
                           xFract="0.06411879"
                           y3="7.43224"
                           yFract="0.86520489"
                           z3="4.43473"
                           zFract="0.51625756"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.68441"
                           xFract="0.19608621"
                           y3="2.92246"
                           yFract="0.34021058"
                           z3="6.52546"
                           zFract="0.75964445"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.37301"
                           xFract="0.04342299"
                           y3="0.11246"
                           yFract="0.01309174"
                           z3="0.02948"
                           zFract="0.00343184"/>
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                           id="a46"
                           x3="1.53648"
                           xFract="0.17886532"
                           y3="1.94107"
                           yFract="0.22596462"
                           z3="1.24487"
                           zFract="0.1449183"/>
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                           id="a47"
                           x3="7.15625"
                           xFract="0.83307623"
                           y3="1.82798"
                           yFract="0.21279954"
                           z3="4.75095"
                           zFract="0.55306949"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07566"
                           xFract="0.59086976"
                           y3="4.2134"
                           yFract="0.490492"
                           z3="4.75857"
                           zFract="0.55395655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO1O5O3O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;s30;s4s5s6s7s28;s20s21s26;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.60638"
                           xFract="0.18700255"
                           y3="2.68882"
                           yFract="0.31301199"
                           z3="2.91489"
                           zFract="0.33932934"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.60123"
                           xFract="0.65205262"
                           y3="5.27185"
                           yFract="0.61370871"
                           z3="3.11364"
                           zFract="0.3624663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23738"
                           xFract="0.84252077"
                           y3="5.35749"
                           yFract="0.62367826"
                           z3="1.01447"
                           zFract="0.11809689"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.05433"
                           xFract="0.82121148"
                           y3="2.94468"
                           yFract="0.34279726"
                           z3="3.28776"
                           zFract="0.38273603"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.20588"
                           xFract="0.72244138"
                           y3="3.23617"
                           yFract="0.37673031"
                           z3="1.02166"
                           zFract="0.11893389"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.86045"
                           xFract="0.91505384"
                           y3="1.28404"
                           yFract="0.14947818"
                           z3="1.17863"
                           zFract="0.13720715"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83128"
                           xFract="0.67883329"
                           y3="0.3963"
                           yFract="0.04613423"
                           z3="4.10202"
                           zFract="0.47752599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.78429"
                           xFract="0.67336307"
                           y3="8.20284"
                           yFract="0.95491228"
                           z3="1.42896"
                           zFract="0.16634866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06452"
                           xFract="0.93881012"
                           y3="6.76244"
                           yFract="0.78723186"
                           z3="2.88091"
                           zFract="0.33537364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11409"
                           xFract="0.36251869"
                           y3="7.86252"
                           yFract="0.91529481"
                           z3="8.34669"
                           zFract="0.97165821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97648"
                           xFract="0.23008678"
                           y3="7.49965"
                           yFract="0.87305225"
                           z3="5.66852"
                           zFract="0.65988601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12583"
                           xFract="0.36388537"
                           y3="4.37629"
                           yFract="0.50945442"
                           z3="3.96313"
                           zFract="0.46135747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21476"
                           xFract="0.02500073"
                           y3="5.41672"
                           yFract="0.63057337"
                           z3="7.59108"
                           zFract="0.88369583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02046"
                           xFract="0.81726859"
                           y3="2.42385"
                           yFract="0.28216619"
                           z3="6.58921"
                           zFract="0.76706574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.2634"
                           xFract="0.49631262"
                           y3="3.06032"
                           yFract="0.35625919"
                           z3="5.97859"
                           zFract="0.695982"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03559"
                           xFract="0.35338031"
                           y3="7.33485"
                           yFract="0.85386748"
                           z3="3.17846"
                           zFract="0.37001215"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28507"
                           xFract="0.14959808"
                           y3="6.90806"
                           yFract="0.80418384"
                           z3="1.23103"
                           zFract="0.14330716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28608"
                           xFract="0.38254046"
                           y3="3.89502"
                           yFract="0.45342862"
                           z3="1.45965"
                           zFract="0.16992136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27973"
                           xFract="0.14897644"
                           y3="5.24645"
                           yFract="0.61075183"
                           z3="3.23422"
                           zFract="0.37650331"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.15325"
                           xFract="0.59990219"
                           y3="6.01172"
                           yFract="0.69983875"
                           z3="8.00261"
                           zFract="0.93160303"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82069"
                           xFract="0.79401289"
                           y3="5.79038"
                           yFract="0.67407203"
                           z3="5.38819"
                           zFract="0.62725212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.58656"
                           xFract="0.30110765"
                           y3="4.60508"
                           yFract="0.53608841"
                           z3="7.72876"
                           zFract="0.89972349"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3528"
                           xFract="0.04107029"
                           y3="3.8569"
                           yFract="0.44899098"
                           z3="5.37942"
                           zFract="0.62623119"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.18513"
                           xFract="0.37078862"
                           y3="0.86995"
                           yFract="0.10127297"
                           z3="5.65846"
                           zFract="0.6587149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22804"
                           xFract="0.14295908"
                           y3="1.25721"
                           yFract="0.14635483"
                           z3="7.2238"
                           zFract="0.84093989"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47788"
                           xFract="0.52128075"
                           y3="7.25228"
                           yFract="0.84425531"
                           z3="5.56007"
                           zFract="0.64726109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60598"
                           xFract="0.88543038"
                           y3="7.72646"
                           yFract="0.89945574"
                           z3="7.95719"
                           zFract="0.92631558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.70332"
                           xFract="0.54752476"
                           y3="2.91168"
                           yFract="0.33895565"
                           z3="3.19099"
                           zFract="0.3714708"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.51839"
                           xFract="0.06034702"
                           y3="3.39987"
                           yFract="0.39578702"
                           z3="0.31231"
                           zFract="0.03635676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.41931"
                           xFract="0.39805008"
                           y3="1.64865"
                           yFract="0.1919233"
                           z3="1.53402"
                           zFract="0.17857895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.81725"
                           xFract="0.56078763"
                           y3="1.44208"
                           yFract="0.16787599"
                           z3="7.3983"
                           zFract="0.86125385"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.30967"
                           xFract="0.03604943"
                           y3="0.95183"
                           yFract="0.11080481"
                           z3="4.53244"
                           zFract="0.52763221"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.42349"
                           xFract="0.74777388"
                           y3="6.60622"
                           yFract="0.76904592"
                           z3="2.17678"
                           zFract="0.25340418"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.4033"
                           xFract="0.51259872"
                           y3="3.92838"
                           yFract="0.45731214"
                           z3="8.09342"
                           zFract="0.94217444"/>
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                           id="a35"
                           x3="4.09717"
                           xFract="0.47696139"
                           y3="8.52047"
                           yFract="0.99188835"
                           z3="3.90078"
                           zFract="0.45409916"/>
                     <atom elementType="O"
                           id="a36"
                           x3="8.00071"
                           xFract="0.93138184"
                           y3="4.71288"
                           yFract="0.54863767"
                           z3="4.11327"
                           zFract="0.47883563"/>
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                           id="a37"
                           x3="4.49722"
                           xFract="0.52353217"
                           y3="0.32373"
                           yFract="0.03768619"
                           z3="0.16912"
                           zFract="0.01968766"/>
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                           id="a38"
                           x3="5.9932"
                           xFract="0.69768279"
                           y3="1.49941"
                           yFract="0.17454992"
                           z3="2.24159"
                           zFract="0.26094887"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04792"
                           xFract="0.70405288"
                           y3="6.85518"
                           yFract="0.79802795"
                           z3="6.67675"
                           zFract="0.77725648"/>
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                           id="a40"
                           x3="1.96008"
                           xFract="0.22817761"
                           y3="6.33886"
                           yFract="0.7379219"
                           z3="7.30025"
                           zFract="0.84983962"/>
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                           id="a41"
                           x3="7.54819"
                           xFract="0.87870291"
                           y3="3.88791"
                           yFract="0.45260093"
                           z3="8.01478"
                           zFract="0.93301977"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.67192"
                           xFract="0.31104462"
                           y3="5.83435"
                           yFract="0.67919068"
                           z3="1.87842"
                           zFract="0.21867138"/>
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                           id="a43"
                           x3="0.54935"
                           xFract="0.06395115"
                           y3="7.41901"
                           yFract="0.86366475"
                           z3="4.43218"
                           zFract="0.51596071"/>
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                           id="a44"
                           x3="1.67527"
                           xFract="0.1950222"
                           y3="2.9292"
                           yFract="0.3409952"
                           z3="6.53346"
                           zFract="0.76057575"/>
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                           xFract="0.04415872"
                           y3="0.10557"
                           yFract="0.01228966"
                           z3="0.02348"
                           zFract="0.00273336"/>
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                           x3="1.53525"
                           xFract="0.17872214"
                           y3="1.9393"
                           yFract="0.22575857"
                           z3="1.23963"
                           zFract="0.1443083"/>
                     <atom elementType="O"
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                           x3="7.17547"
                           xFract="0.83531368"
                           y3="1.82399"
                           yFract="0.21233505"
                           z3="4.75133"
                           zFract="0.55311372"/>
                     <atom elementType="O"
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                           x3="5.07529"
                           xFract="0.59082668"
                           y3="4.20941"
                           yFract="0.49002752"
                           z3="4.76246"
                           zFract="0.55440939"/>
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                     <bond atomRefs2="a12 a18" order="S"/>
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                     <bond atomRefs2="a13 a22" order="S"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O4O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s10s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.6031"
                           xFract="0.18662072"
                           y3="2.69151"
                           yFract="0.31332514"
                           z3="2.91148"
                           zFract="0.33893237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.59564"
                           xFract="0.65140188"
                           y3="5.27109"
                           yFract="0.61362023"
                           z3="3.11196"
                           zFract="0.36227073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23815"
                           xFract="0.84261041"
                           y3="5.35701"
                           yFract="0.62362239"
                           z3="1.01386"
                           zFract="0.11802587"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.05988"
                           xFract="0.82185757"
                           y3="2.94746"
                           yFract="0.34312089"
                           z3="3.29053"
                           zFract="0.38305849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.20057"
                           xFract="0.72182323"
                           y3="3.23064"
                           yFract="0.37608655"
                           z3="1.02994"
                           zFract="0.11989779"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.85647"
                           xFract="0.91459052"
                           y3="1.2872"
                           yFract="0.14984604"
                           z3="1.17411"
                           zFract="0.13668096"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.8355"
                           xFract="0.67932455"
                           y3="0.39378"
                           yFract="0.04584087"
                           z3="4.10355"
                           zFract="0.4777041"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.78991"
                           xFract="0.67401731"
                           y3="8.19936"
                           yFract="0.95450717"
                           z3="1.43342"
                           zFract="0.16686786"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0613"
                           xFract="0.93843527"
                           y3="6.75943"
                           yFract="0.78688146"
                           z3="2.88386"
                           zFract="0.33571706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11513"
                           xFract="0.36263976"
                           y3="7.8720"
                           yFract="0.9163984"
                           z3="8.34082"
                           zFract="0.97097487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97498"
                           xFract="0.22991216"
                           y3="7.50399"
                           yFract="0.87355748"
                           z3="5.67252"
                           zFract="0.66035166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12615"
                           xFract="0.36392262"
                           y3="4.38405"
                           yFract="0.51035778"
                           z3="3.97292"
                           zFract="0.46249715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20729"
                           xFract="0.02413113"
                           y3="5.41841"
                           yFract="0.63077011"
                           z3="7.59546"
                           zFract="0.88420572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02885"
                           xFract="0.81824529"
                           y3="2.41434"
                           yFract="0.28105911"
                           z3="6.59081"
                           zFract="0.767252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.26024"
                           xFract="0.49594476"
                           y3="3.06647"
                           yFract="0.35697513"
                           z3="5.97657"
                           zFract="0.69574685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.03964"
                           xFract="0.35385178"
                           y3="7.33617"
                           yFract="0.85402115"
                           z3="3.17819"
                           zFract="0.36998072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28646"
                           xFract="0.14975989"
                           y3="6.90904"
                           yFract="0.80429792"
                           z3="1.23047"
                           zFract="0.14324196"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28378"
                           xFract="0.38227271"
                           y3="3.89852"
                           yFract="0.45383607"
                           z3="1.45277"
                           zFract="0.16912044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.2811"
                           xFract="0.14913592"
                           y3="5.23937"
                           yFract="0.60992763"
                           z3="3.23532"
                           zFract="0.37663136"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.15577"
                           xFract="0.60019555"
                           y3="6.01233"
                           yFract="0.69990976"
                           z3="7.99401"
                           zFract="0.93060188"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82321"
                           xFract="0.79430624"
                           y3="5.78924"
                           yFract="0.67393932"
                           z3="5.3939"
                           zFract="0.62791684"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.58372"
                           xFract="0.30077704"
                           y3="4.61112"
                           yFract="0.53679154"
                           z3="7.73373"
                           zFract="0.90030206"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34929"
                           xFract="0.04066169"
                           y3="3.85987"
                           yFract="0.44933673"
                           z3="5.37578"
                           zFract="0.62580745"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.17857"
                           xFract="0.37002496"
                           y3="0.86955"
                           yFract="0.1012264"
                           z3="5.65598"
                           zFract="0.6584262"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22528"
                           xFract="0.14263778"
                           y3="1.25609"
                           yFract="0.14622445"
                           z3="7.21673"
                           zFract="0.84011685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.47096"
                           xFract="0.52047518"
                           y3="7.23597"
                           yFract="0.84235663"
                           z3="5.56052"
                           zFract="0.64731347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60437"
                           xFract="0.88524295"
                           y3="7.73198"
                           yFract="0.90009834"
                           z3="7.95853"
                           zFract="0.92647157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7083"
                           xFract="0.5481045"
                           y3="2.91325"
                           yFract="0.33913842"
                           z3="3.1845"
                           zFract="0.37071528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.52496"
                           xFract="0.06111185"
                           y3="3.40013"
                           yFract="0.39581729"
                           z3="0.31012"
                           zFract="0.03610181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.41565"
                           xFract="0.39762401"
                           y3="1.65073"
                           yFract="0.19216544"
                           z3="1.53472"
                           zFract="0.17866044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82017"
                           xFract="0.56112755"
                           y3="1.44415"
                           yFract="0.16811697"
                           z3="7.39526"
                           zFract="0.86089996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.31224"
                           xFract="0.03634861"
                           y3="0.94447"
                           yFract="0.10994802"
                           z3="4.53756"
                           zFract="0.52822824"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.43766"
                           xFract="0.74942344"
                           y3="6.60142"
                           yFract="0.76848714"
                           z3="2.17653"
                           zFract="0.25337508"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40225"
                           xFract="0.51247648"
                           y3="3.93093"
                           yFract="0.45760899"
                           z3="8.09455"
                           zFract="0.94230598"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.10611"
                           xFract="0.47800212"
                           y3="8.52503"
                           yFract="0.99241919"
                           z3="3.90139"
                           zFract="0.45417017"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.99287"
                           xFract="0.93046917"
                           y3="4.71758"
                           yFract="0.5491848"
                           z3="4.11149"
                           zFract="0.47862841"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.50017"
                           xFract="0.52387559"
                           y3="0.31243"
                           yFract="0.03637073"
                           z3="0.17934"
                           zFract="0.0208774"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.99049"
                           xFract="0.69736731"
                           y3="1.49867"
                           yFract="0.17446377"
                           z3="2.24555"
                           zFract="0.26140986"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04325"
                           xFract="0.70350923"
                           y3="6.86116"
                           yFract="0.79872409"
                           z3="6.66784"
                           zFract="0.77621925"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.96839"
                           xFract="0.229145"
                           y3="6.33489"
                           yFract="0.73745974"
                           z3="7.29725"
                           zFract="0.84949038"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54782"
                           xFract="0.87865983"
                           y3="3.88741"
                           yFract="0.45254272"
                           z3="8.02631"
                           zFract="0.934362"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.6761"
                           xFract="0.31153122"
                           y3="5.8355"
                           yFract="0.67932455"
                           z3="1.86772"
                           zFract="0.21742577"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54773"
                           xFract="0.06376256"
                           y3="7.40631"
                           yFract="0.86218631"
                           z3="4.42909"
                           zFract="0.51560099"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.66611"
                           xFract="0.19395586"
                           y3="2.93634"
                           yFract="0.34182638"
                           z3="6.5412"
                           zFract="0.76147678"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.38597"
                           xFract="0.04493169"
                           y3="0.09849"
                           yFract="0.01146546"
                           z3="0.0176"
                           zFract="0.00204886"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53391"
                           xFract="0.17856614"
                           y3="1.9379"
                           yFract="0.22559559"
                           z3="1.23431"
                           zFract="0.14368899"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.19476"
                           xFract="0.83755927"
                           y3="1.81898"
                           yFract="0.21175183"
                           z3="4.75259"
                           zFract="0.5532604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07469"
                           xFract="0.59075684"
                           y3="4.20585"
                           yFract="0.48961309"
                           z3="4.76562"
                           zFract="0.55477726"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.59978"
                           xFract="0.18623423"
                           y3="2.69427"
                           yFract="0.31364643"
                           z3="2.90822"
                           zFract="0.33855287"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.58992"
                           xFract="0.650736"
                           y3="5.27021"
                           yFract="0.61351779"
                           z3="3.11041"
                           zFract="0.36209029"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23897"
                           xFract="0.84270586"
                           y3="5.35648"
                           yFract="0.62356069"
                           z3="1.01307"
                           zFract="0.11793391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.06562"
                           xFract="0.82252577"
                           y3="2.95045"
                           yFract="0.34346896"
                           z3="3.29319"
                           zFract="0.38336815"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.19512"
                           xFract="0.72118878"
                           y3="3.22505"
                           yFract="0.37543581"
                           z3="1.03813"
                           zFract="0.1208512"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.85249"
                           xFract="0.9141272"
                           y3="1.29031"
                           yFract="0.15020808"
                           z3="1.16961"
                           zFract="0.13615711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.83992"
                           xFract="0.6798391"
                           y3="0.39142"
                           yFract="0.04556614"
                           z3="4.10521"
                           zFract="0.47789734"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.7955"
                           xFract="0.67466806"
                           y3="8.19588"
                           yFract="0.95410205"
                           z3="1.4378"
                           zFract="0.16737775"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05831"
                           xFract="0.9380872"
                           y3="6.75666"
                           yFract="0.786559"
                           z3="2.88713"
                           zFract="0.33609773"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11599"
                           xFract="0.36273987"
                           y3="7.88127"
                           yFract="0.91747755"
                           z3="8.33473"
                           zFract="0.97026591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97332"
                           xFract="0.22971892"
                           y3="7.50815"
                           yFract="0.87404175"
                           z3="5.67657"
                           zFract="0.66082313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12668"
                           xFract="0.36398432"
                           y3="4.39179"
                           yFract="0.51125881"
                           z3="3.98295"
                           zFract="0.46366476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19983"
                           xFract="0.02326269"
                           y3="5.42018"
                           yFract="0.63097616"
                           z3="7.5998"
                           zFract="0.88471095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.03729"
                           xFract="0.81922781"
                           y3="2.40488"
                           yFract="0.27995785"
                           z3="6.59243"
                           zFract="0.76744059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.25702"
                           xFract="0.49556991"
                           y3="3.07277"
                           yFract="0.35770853"
                           z3="5.97461"
                           zFract="0.69551868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04363"
                           xFract="0.35431627"
                           y3="7.33721"
                           yFract="0.85414222"
                           z3="3.17777"
                           zFract="0.36993183"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28775"
                           xFract="0.14991007"
                           y3="6.91015"
                           yFract="0.80442714"
                           z3="1.22973"
                           zFract="0.14315582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.28153"
                           xFract="0.38201078"
                           y3="3.90228"
                           yFract="0.45427378"
                           z3="1.44582"
                           zFract="0.16831137"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28223"
                           xFract="0.14926747"
                           y3="5.23231"
                           yFract="0.60910576"
                           z3="3.23632"
                           zFract="0.37674777"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.15818"
                           xFract="0.60047611"
                           y3="6.01267"
                           yFract="0.69994934"
                           z3="7.98547"
                           zFract="0.92960772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82589"
                           xFract="0.79461823"
                           y3="5.78798"
                           yFract="0.67379264"
                           z3="5.39956"
                           zFract="0.62857573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.58099"
                           xFract="0.30045924"
                           y3="4.6171"
                           yFract="0.53748769"
                           z3="7.73863"
                           zFract="0.90087248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34609"
                           xFract="0.04028917"
                           y3="3.86269"
                           yFract="0.44966501"
                           z3="5.37223"
                           zFract="0.62539418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.17202"
                           xFract="0.36926246"
                           y3="0.86924"
                           yFract="0.10119031"
                           z3="5.65341"
                           zFract="0.65812702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.22247"
                           xFract="0.14231067"
                           y3="1.25493"
                           yFract="0.14608941"
                           z3="7.20971"
                           zFract="0.83929964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.46408"
                           xFract="0.51967426"
                           y3="7.2197"
                           yFract="0.8404626"
                           z3="5.56093"
                           zFract="0.6473612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60255"
                           xFract="0.88503108"
                           y3="7.73739"
                           yFract="0.90072813"
                           z3="7.95971"
                           zFract="0.92660894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71328"
                           xFract="0.54868423"
                           y3="2.9147"
                           yFract="0.33930722"
                           z3="3.17801"
                           zFract="0.36995977"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53165"
                           xFract="0.06189065"
                           y3="3.4002"
                           yFract="0.39582544"
                           z3="0.30806"
                           zFract="0.035862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.41205"
                           xFract="0.39720493"
                           y3="1.65257"
                           yFract="0.19237964"
                           z3="1.53529"
                           zFract="0.17872679"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82319"
                           xFract="0.56147912"
                           y3="1.4462"
                           yFract="0.16835561"
                           z3="7.39221"
                           zFract="0.8605449"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.31482"
                           xFract="0.03664895"
                           y3="0.93691"
                           yFract="0.10906794"
                           z3="4.54272"
                           zFract="0.52882893"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.45115"
                           xFract="0.75099385"
                           y3="6.59671"
                           yFract="0.76793884"
                           z3="2.17582"
                           zFract="0.25329243"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.40106"
                           xFract="0.51233795"
                           y3="3.93371"
                           yFract="0.45793262"
                           z3="8.09595"
                           zFract="0.94246896"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11483"
                           xFract="0.47901723"
                           y3="8.53002"
                           yFract="0.99300009"
                           z3="3.90283"
                           zFract="0.4543378"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.98464"
                           xFract="0.9295111"
                           y3="4.72248"
                           yFract="0.54975523"
                           z3="4.10941"
                           zFract="0.47838628"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.50331"
                           xFract="0.52424112"
                           y3="0.3014"
                           yFract="0.0350867"
                           z3="0.1906"
                           zFract="0.0221882"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98809"
                           xFract="0.69708792"
                           y3="1.49819"
                           yFract="0.17440789"
                           z3="2.24922"
                           zFract="0.2618371"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03904"
                           xFract="0.70301913"
                           y3="6.86787"
                           yFract="0.79950522"
                           z3="6.65894"
                           zFract="0.77518318"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.97648"
                           xFract="0.23008678"
                           y3="6.33152"
                           yFract="0.73706743"
                           z3="7.29442"
                           zFract="0.84916093"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54702"
                           xFract="0.8785667"
                           y3="3.88729"
                           yFract="0.45252875"
                           z3="8.03782"
                           zFract="0.93570191"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.68011"
                           xFract="0.31199803"
                           y3="5.83678"
                           yFract="0.67947356"
                           z3="1.85766"
                           zFract="0.21625466"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54596"
                           xFract="0.06355651"
                           y3="7.39414"
                           yFract="0.86076958"
                           z3="4.42547"
                           zFract="0.51517958"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.65689"
                           xFract="0.19288254"
                           y3="2.9439"
                           yFract="0.34270646"
                           z3="6.54868"
                           zFract="0.76234755"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.39292"
                           xFract="0.04574076"
                           y3="0.09126"
                           yFract="0.0106238"
                           z3="0.01186"
                           zFract="0.00138065"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53249"
                           xFract="0.17840084"
                           y3="1.93688"
                           yFract="0.22547685"
                           z3="1.22895"
                           zFract="0.14306502"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.21406"
                           xFract="0.83980603"
                           y3="1.81301"
                           yFract="0.21105684"
                           z3="4.75469"
                           zFract="0.55350487"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07387"
                           xFract="0.59066138"
                           y3="4.20276"
                           yFract="0.48925337"
                           z3="4.76802"
                           zFract="0.55505665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.59641"
                           xFract="0.18584192"
                           y3="2.6971"
                           yFract="0.31397588"
                           z3="2.90509"
                           zFract="0.3381885"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.58409"
                           xFract="0.65005731"
                           y3="5.26922"
                           yFract="0.61340254"
                           z3="3.10901"
                           zFract="0.36192731"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.23985"
                           xFract="0.84280831"
                           y3="5.35591"
                           yFract="0.62349433"
                           z3="1.01209"
                           zFract="0.11781982"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.07156"
                           xFract="0.82321726"
                           y3="2.95366"
                           yFract="0.34384265"
                           z3="3.29573"
                           zFract="0.38366384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.18954"
                           xFract="0.7205392"
                           y3="3.2194"
                           yFract="0.37477808"
                           z3="1.04625"
                           zFract="0.12179647"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.84853"
                           xFract="0.91366621"
                           y3="1.29335"
                           yFract="0.15056198"
                           z3="1.1651"
                           zFract="0.13563209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84454"
                           xFract="0.68037692"
                           y3="0.38921"
                           yFract="0.04530887"
                           z3="4.10699"
                           zFract="0.47810456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.80106"
                           xFract="0.67531531"
                           y3="8.1924"
                           yFract="0.95369694"
                           z3="1.44213"
                           zFract="0.16788181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05558"
                           xFract="0.93776939"
                           y3="6.75414"
                           yFract="0.78626564"
                           z3="2.89075"
                           zFract="0.33651914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11666"
                           xFract="0.36281787"
                           y3="7.89032"
                           yFract="0.91853108"
                           z3="8.32841"
                           zFract="0.96953019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97149"
                           xFract="0.22950588"
                           y3="7.51212"
                           yFract="0.87450391"
                           z3="5.68067"
                           zFract="0.66130042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12741"
                           xFract="0.3640693"
                           y3="4.39952"
                           yFract="0.51215868"
                           z3="3.99322"
                           zFract="0.46486032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.19239"
                           xFract="0.02239658"
                           y3="5.42205"
                           yFract="0.63119385"
                           z3="7.60408"
                           zFract="0.88520919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.04576"
                           xFract="0.82021382"
                           y3="2.39546"
                           yFract="0.27886125"
                           z3="6.59408"
                           zFract="0.76763267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.25373"
                           xFract="0.49518691"
                           y3="3.07921"
                           yFract="0.35845822"
                           z3="5.97272"
                           zFract="0.69529866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.04757"
                           xFract="0.35477493"
                           y3="7.33799"
                           yFract="0.85423302"
                           z3="3.17719"
                           zFract="0.36986431"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28894"
                           xFract="0.1500486"
                           y3="6.91137"
                           yFract="0.80456916"
                           z3="1.22881"
                           zFract="0.14304872"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27933"
                           xFract="0.38175467"
                           y3="3.90627"
                           yFract="0.45473826"
                           z3="1.43878"
                           zFract="0.16749183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28312"
                           xFract="0.14937108"
                           y3="5.22527"
                           yFract="0.60828622"
                           z3="3.23722"
                           zFract="0.37685255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16049"
                           xFract="0.60074502"
                           y3="6.01274"
                           yFract="0.69995749"
                           z3="7.97698"
                           zFract="0.92861938"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.82874"
                           xFract="0.79495"
                           y3="5.7866"
                           yFract="0.67363199"
                           z3="5.40516"
                           zFract="0.62922764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.57837"
                           xFract="0.30015424"
                           y3="4.62302"
                           yFract="0.53817685"
                           z3="7.74347"
                           zFract="0.90143592"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34317"
                           xFract="0.03994924"
                           y3="3.86536"
                           yFract="0.44997583"
                           z3="5.36877"
                           zFract="0.62499139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.16549"
                           xFract="0.36850228"
                           y3="0.86902"
                           yFract="0.1011647"
                           z3="5.65072"
                           zFract="0.65781387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2196"
                           xFract="0.14197656"
                           y3="1.25373"
                           yFract="0.14594972"
                           z3="7.20274"
                           zFract="0.83848824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45723"
                           xFract="0.51887684"
                           y3="7.20346"
                           yFract="0.83857206"
                           z3="5.56131"
                           zFract="0.64740544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.60051"
                           xFract="0.8847936"
                           y3="7.74269"
                           yFract="0.90134512"
                           z3="7.96073"
                           zFract="0.92672768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.71828"
                           xFract="0.54926629"
                           y3="2.91605"
                           yFract="0.33946438"
                           z3="3.17151"
                           zFract="0.36920309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.53846"
                           xFract="0.06268342"
                           y3="3.40009"
                           yFract="0.39581263"
                           z3="0.30614"
                           zFract="0.03563849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.40851"
                           xFract="0.39679283"
                           y3="1.65415"
                           yFract="0.19256357"
                           z3="1.53573"
                           zFract="0.17877801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8263"
                           xFract="0.56184116"
                           y3="1.44823"
                           yFract="0.16859193"
                           z3="7.38917"
                           zFract="0.86019101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.31744"
                           xFract="0.03695395"
                           y3="0.92914"
                           yFract="0.10816342"
                           z3="4.54792"
                           zFract="0.52943428"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.46382"
                           xFract="0.75246879"
                           y3="6.59209"
                           yFract="0.76740101"
                           z3="2.1746"
                           zFract="0.2531504"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39973"
                           xFract="0.51218312"
                           y3="3.9367"
                           yFract="0.45828069"
                           z3="8.09761"
                           zFract="0.94266221"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12325"
                           xFract="0.47999742"
                           y3="8.53539"
                           yFract="0.99362523"
                           z3="3.90508"
                           zFract="0.45459973"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.97601"
                           xFract="0.92850646"
                           y3="4.72757"
                           yFract="0.55034776"
                           z3="4.10709"
                           zFract="0.4781162"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.50668"
                           xFract="0.52463343"
                           y3="0.29078"
                           yFract="0.0338504"
                           z3="0.20281"
                           zFract="0.0236096"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98599"
                           xFract="0.69684346"
                           y3="1.49796"
                           yFract="0.17438112"
                           z3="2.25259"
                           zFract="0.26222941"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03529"
                           xFract="0.70258259"
                           y3="6.8753"
                           yFract="0.80037017"
                           z3="6.65006"
                           zFract="0.77414944"/>
                     <atom elementType="O"
                           id="a40"
                           x3="1.98431"
                           xFract="0.23099829"
                           y3="6.3288"
                           yFract="0.73675079"
                           z3="7.29172"
                           zFract="0.84884662"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.54579"
                           xFract="0.87842352"
                           y3="3.88753"
                           yFract="0.45255669"
                           z3="8.04931"
                           zFract="0.93703949"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.68395"
                           xFract="0.31244506"
                           y3="5.83822"
                           yFract="0.6796412"
                           z3="1.84826"
                           zFract="0.21516038"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54408"
                           xFract="0.06333766"
                           y3="7.38247"
                           yFract="0.85941104"
                           z3="4.42135"
                           zFract="0.51469996"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.64761"
                           xFract="0.19180223"
                           y3="2.95187"
                           yFract="0.34363427"
                           z3="6.55589"
                           zFract="0.76318688"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.4002"
                           xFract="0.04658824"
                           y3="0.0839"
                           yFract="0.009767"
                           z3="0.00629"
                           zFract="0.00073223"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53097"
                           xFract="0.17822389"
                           y3="1.93623"
                           yFract="0.22540118"
                           z3="1.22355"
                           zFract="0.14243639"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.23332"
                           xFract="0.84204813"
                           y3="1.80609"
                           yFract="0.21025127"
                           z3="4.7576"
                           zFract="0.55384363"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07286"
                           xFract="0.5905438"
                           y3="4.20015"
                           yFract="0.48894954"
                           z3="4.76964"
                           zFract="0.55524523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.59299"
                           xFract="0.18544379"
                           y3="2.7000"
                           yFract="0.31431348"
                           z3="2.90209"
                           zFract="0.33783926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.57813"
                           xFract="0.64936349"
                           y3="5.26812"
                           yFract="0.61327449"
                           z3="3.10773"
                           zFract="0.3617783"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24077"
                           xFract="0.84291541"
                           y3="5.35527"
                           yFract="0.62341983"
                           z3="1.01092"
                           zFract="0.11768362"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.07771"
                           xFract="0.8239332"
                           y3="2.95708"
                           yFract="0.34424078"
                           z3="3.29817"
                           zFract="0.38394788"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.18382"
                           xFract="0.71987332"
                           y3="3.21369"
                           yFract="0.37411336"
                           z3="1.05427"
                           zFract="0.1227301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.84458"
                           xFract="0.91320638"
                           y3="1.29633"
                           yFract="0.15090889"
                           z3="1.16059"
                           zFract="0.13510707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.84938"
                           xFract="0.68094036"
                           y3="0.38716"
                           yFract="0.04507022"
                           z3="4.1089"
                           zFract="0.47832691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.80661"
                           xFract="0.6759614"
                           y3="8.18891"
                           yFract="0.95329066"
                           z3="1.4464"
                           zFract="0.16837889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05315"
                           xFract="0.93748651"
                           y3="6.75185"
                           yFract="0.78599906"
                           z3="2.89472"
                           zFract="0.3369813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11712"
                           xFract="0.36287142"
                           y3="7.89915"
                           yFract="0.919559"
                           z3="8.32184"
                           zFract="0.96876536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9695"
                           xFract="0.22927422"
                           y3="7.5159"
                           yFract="0.87494395"
                           z3="5.68483"
                           zFract="0.6617847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12836"
                           xFract="0.36417989"
                           y3="4.40724"
                           yFract="0.51305738"
                           z3="4.00374"
                           zFract="0.46608498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18495"
                           xFract="0.02153047"
                           y3="5.42401"
                           yFract="0.63142202"
                           z3="7.6083"
                           zFract="0.88570045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.05428"
                           xFract="0.82120566"
                           y3="2.38608"
                           yFract="0.2777693"
                           z3="6.59576"
                           zFract="0.76782824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.25037"
                           xFract="0.49479577"
                           y3="3.08579"
                           yFract="0.35922422"
                           z3="5.9709"
                           zFract="0.69508679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05147"
                           xFract="0.35522894"
                           y3="7.33852"
                           yFract="0.85429472"
                           z3="3.17647"
                           zFract="0.36978049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29001"
                           xFract="0.15017316"
                           y3="6.91271"
                           yFract="0.80472515"
                           z3="1.2277"
                           zFract="0.1429195"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27717"
                           xFract="0.38150322"
                           y3="3.91051"
                           yFract="0.45523185"
                           z3="1.43167"
                           zFract="0.16666414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28378"
                           xFract="0.14944791"
                           y3="5.21826"
                           yFract="0.60747016"
                           z3="3.23801"
                           zFract="0.37694451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16268"
                           xFract="0.60099996"
                           y3="6.01255"
                           yFract="0.69993537"
                           z3="7.96855"
                           zFract="0.92763802"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.83175"
                           xFract="0.79530041"
                           y3="5.78508"
                           yFract="0.67345504"
                           z3="5.4107"
                           zFract="0.62987257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.57586"
                           xFract="0.29986204"
                           y3="4.62886"
                           yFract="0.5388567"
                           z3="7.74826"
                           zFract="0.90199353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34055"
                           xFract="0.03964424"
                           y3="3.8679"
                           yFract="0.45027152"
                           z3="5.36539"
                           zFract="0.62459792"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.15898"
                           xFract="0.36774444"
                           y3="0.86889"
                           yFract="0.10114957"
                           z3="5.64792"
                           zFract="0.65748792"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21668"
                           xFract="0.14163664"
                           y3="1.25248"
                           yFract="0.1458042"
                           z3="7.1958"
                           zFract="0.83768034"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.45038"
                           xFract="0.51807941"
                           y3="7.18725"
                           yFract="0.83668501"
                           z3="5.56163"
                           zFract="0.64744269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59824"
                           xFract="0.88452935"
                           y3="7.74789"
                           yFract="0.90195046"
                           z3="7.96158"
                           zFract="0.92682663"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.72327"
                           xFract="0.54984719"
                           y3="2.91731"
                           yFract="0.33961106"
                           z3="3.16501"
                           zFract="0.36844641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.5454"
                           xFract="0.06349132"
                           y3="3.3998"
                           yFract="0.39577887"
                           z3="0.30435"
                           zFract="0.03543011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.40502"
                           xFract="0.39638655"
                           y3="1.65548"
                           yFract="0.1927184"
                           z3="1.53605"
                           zFract="0.17881527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.82949"
                           xFract="0.56221252"
                           y3="1.45021"
                           yFract="0.16882243"
                           z3="7.38617"
                           zFract="0.85984177"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.32011"
                           xFract="0.03726477"
                           y3="0.92113"
                           yFract="0.10723095"
                           z3="4.55316"
                           zFract="0.53004428"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.47551"
                           xFract="0.75382965"
                           y3="6.58755"
                           yFract="0.7668725"
                           z3="2.17285"
                           zFract="0.25294668"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39826"
                           xFract="0.512012"
                           y3="3.93992"
                           yFract="0.45865554"
                           z3="8.09953"
                           zFract="0.94288572"/>
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                           x3="4.13127"
                           xFract="0.48093105"
                           y3="8.54109"
                           yFract="0.99428878"
                           z3="3.9081"
                           zFract="0.4549513"/>
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                           id="a36"
                           x3="7.96701"
                           xFract="0.92745875"
                           y3="4.73281"
                           yFract="0.55095777"
                           z3="4.10453"
                           zFract="0.47781818"/>
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                           x3="4.51035"
                           xFract="0.52506066"
                           y3="0.28069"
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                           z3="7.28916"
                           zFract="0.8485486"/>
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                           x3="7.54411"
                           xFract="0.87822794"
                           y3="3.88816"
                           yFract="0.45263003"
                           z3="8.0608"
                           zFract="0.93837707"/>
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                           x3="2.68764"
                           xFract="0.31287462"
                           y3="5.83981"
                           yFract="0.67982629"
                           z3="1.83952"
                           zFract="0.21414294"/>
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                           zFract="0.51416563"/>
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                           yFract="0.34461213"
                           z3="6.56284"
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                           yFract="0.0088974"
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                           y3="1.93595"
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                           z3="1.21814"
                           zFract="0.1418066"/>
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                           yFract="0.20934442"
                           z3="4.76125"
                           zFract="0.55426853"/>
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                           id="a48"
                           x3="5.07167"
                           xFract="0.59040527"
                           y3="4.19804"
                           yFract="0.48870391"
                           z3="4.77044"
                           zFract="0.55533836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O1O4O1OO0O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;s14;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.58952"
                           xFract="0.18503984"
                           y3="2.70298"
                           yFract="0.31466039"
                           z3="2.89922"
                           zFract="0.33750516"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.57206"
                           xFract="0.64865687"
                           y3="5.26693"
                           yFract="0.61313596"
                           z3="3.10658"
                           zFract="0.36164443"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24175"
                           xFract="0.84302949"
                           y3="5.35455"
                           yFract="0.62333601"
                           z3="1.00955"
                           zFract="0.11752414"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.08406"
                           xFract="0.82467242"
                           y3="2.96069"
                           yFract="0.34466103"
                           z3="3.30053"
                           zFract="0.38422262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.17797"
                           xFract="0.71919231"
                           y3="3.20792"
                           yFract="0.37344166"
                           z3="1.06222"
                           zFract="0.12365558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.84064"
                           xFract="0.91274771"
                           y3="1.29925"
                           yFract="0.15124881"
                           z3="1.15606"
                           zFract="0.13457972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85446"
                           xFract="0.68153173"
                           y3="0.38526"
                           yFract="0.04484904"
                           z3="4.11095"
                           zFract="0.47856555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.81216"
                           xFract="0.67660749"
                           y3="8.18541"
                           yFract="0.95288321"
                           z3="1.45063"
                           zFract="0.16887132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05103"
                           xFract="0.93723972"
                           y3="6.74982"
                           yFract="0.78576274"
                           z3="2.89908"
                           zFract="0.33748886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11738"
                           xFract="0.36290168"
                           y3="7.90777"
                           yFract="0.92056248"
                           z3="8.31501"
                           zFract="0.96797026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96732"
                           xFract="0.22902044"
                           y3="7.51949"
                           yFract="0.87536187"
                           z3="5.68903"
                           zFract="0.66227363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.12954"
                           xFract="0.36431726"
                           y3="4.41494"
                           yFract="0.51395376"
                           z3="4.01452"
                           zFract="0.4673399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17753"
                           xFract="0.02066669"
                           y3="5.42608"
                           yFract="0.63166299"
                           z3="7.61248"
                           zFract="0.88618706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.06286"
                           xFract="0.82220448"
                           y3="2.37673"
                           yFract="0.27668084"
                           z3="6.59747"
                           zFract="0.76802731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.24693"
                           xFract="0.49439531"
                           y3="3.09249"
                           yFract="0.36000418"
                           z3="5.96917"
                           zFract="0.6948854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05535"
                           xFract="0.35568062"
                           y3="7.3388"
                           yFract="0.85432731"
                           z3="3.17561"
                           zFract="0.36968038"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29098"
                           xFract="0.15028608"
                           y3="6.91418"
                           yFract="0.80489628"
                           z3="1.22641"
                           zFract="0.14276933"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27506"
                           xFract="0.38125759"
                           y3="3.9150"
                           yFract="0.45575454"
                           z3="1.42448"
                           zFract="0.16582713"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.2842"
                           xFract="0.1494968"
                           y3="5.21127"
                           yFract="0.60665644"
                           z3="3.23869"
                           zFract="0.37702367"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16478"
                           xFract="0.60124443"
                           y3="6.01208"
                           yFract="0.69988066"
                           z3="7.96017"
                           zFract="0.92666249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.83493"
                           xFract="0.7956706"
                           y3="5.78344"
                           yFract="0.67326412"
                           z3="5.4162"
                           zFract="0.63051284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.57347"
                           xFract="0.29958382"
                           y3="4.63462"
                           yFract="0.53952723"
                           z3="7.75299"
                           zFract="0.90254416"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3382"
                           xFract="0.03937067"
                           y3="3.87032"
                           yFract="0.45055324"
                           z3="5.36208"
                           zFract="0.6242126"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.15248"
                           xFract="0.36698776"
                           y3="0.86885"
                           yFract="0.10114491"
                           z3="5.6450"
                           zFract="0.65714799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.2137"
                           xFract="0.14128973"
                           y3="1.2512"
                           yFract="0.14565519"
                           z3="7.18889"
                           zFract="0.83687593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.44352"
                           xFract="0.51728082"
                           y3="7.17104"
                           yFract="0.83479797"
                           z3="5.56191"
                           zFract="0.64747529"/>
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                           id="a27"
                           x3="7.59574"
                           xFract="0.88423831"
                           y3="7.75299"
                           yFract="0.90254416"
                           z3="7.96226"
                           zFract="0.92690579"/>
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                           id="a28"
                           x3="4.72826"
                           xFract="0.55042809"
                           y3="2.91849"
                           yFract="0.33974842"
                           z3="3.1585"
                           zFract="0.36768856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55247"
                           xFract="0.06431436"
                           y3="3.39932"
                           yFract="0.395723"
                           z3="0.30268"
                           zFract="0.0352357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.40158"
                           xFract="0.39598609"
                           y3="1.65656"
                           yFract="0.19284412"
                           z3="1.53623"
                           zFract="0.17883622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83276"
                           xFract="0.56259318"
                           y3="1.45213"
                           yFract="0.16904594"
                           z3="7.38323"
                           zFract="0.85949952"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.32285"
                           xFract="0.03758374"
                           y3="0.91286"
                           yFract="0.10626822"
                           z3="4.55843"
                           zFract="0.53065777"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48609"
                           xFract="0.7550613"
                           y3="6.58307"
                           yFract="0.76635097"
                           z3="2.17055"
                           zFract="0.25267893"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39665"
                           xFract="0.51182457"
                           y3="3.94336"
                           yFract="0.459056"
                           z3="8.10172"
                           zFract="0.94314066"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13878"
                           xFract="0.48180531"
                           y3="8.54705"
                           yFract="0.99498259"
                           z3="3.91185"
                           zFract="0.45538784"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.95764"
                           xFract="0.92636796"
                           y3="4.73815"
                           yFract="0.55157941"
                           z3="4.10177"
                           zFract="0.47749689"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.51433"
                           xFract="0.52552398"
                           y3="0.27122"
                           yFract="0.03157337"
                           z3="0.22964"
                           zFract="0.02673294"/>
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                           id="a38"
                           x3="5.98279"
                           xFract="0.69647094"
                           y3="1.49828"
                           yFract="0.17441837"
                           z3="2.25853"
                           zFract="0.2629209"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02926"
                           xFract="0.70188062"
                           y3="6.89235"
                           yFract="0.802355"
                           z3="6.63248"
                           zFract="0.77210291"/>
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                           id="a40"
                           x3="1.99901"
                           xFract="0.23270955"
                           y3="6.32547"
                           yFract="0.73636314"
                           z3="7.28669"
                           zFract="0.84826106"/>
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                           x3="7.54199"
                           xFract="0.87798115"
                           y3="3.88916"
                           yFract="0.45274645"
                           z3="8.0723"
                           zFract="0.93971581"/>
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                           id="a42"
                           x3="2.69116"
                           xFract="0.31328439"
                           y3="5.84157"
                           yFract="0.68003118"
                           z3="1.83147"
                           zFract="0.21320582"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.54011"
                           xFract="0.0628755"
                           y3="7.36066"
                           yFract="0.85687209"
                           z3="4.41173"
                           zFract="0.51358007"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.62879"
                           xFract="0.18961135"
                           y3="2.96909"
                           yFract="0.34563889"
                           z3="6.56952"
                           zFract="0.76477358"/>
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                           x3="0.41571"
                           xFract="0.0483938"
                           y3="0.06884"
                           yFract="0.00801383"
                           z3="8.58589"
                           zFract="0.99950405"/>
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                           x3="1.52768"
                           xFract="0.17784089"
                           y3="1.93604"
                           yFract="0.22537906"
                           z3="1.21275"
                           zFract="0.14117914"/>
                     <atom elementType="O"
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                           x3="7.27151"
                           xFract="0.84649392"
                           y3="1.78967"
                           yFract="0.20833978"
                           z3="4.76561"
                           zFract="0.55477609"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.07031"
                           xFract="0.59024695"
                           y3="4.19644"
                           yFract="0.48851765"
                           z3="4.7704"
                           zFract="0.55533371"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O1O4O1OO1O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;s2;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;s14;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.5860"
                           xFract="0.18463006"
                           y3="2.70604"
                           yFract="0.31501661"
                           z3="2.89647"
                           zFract="0.33718502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.56586"
                           xFract="0.64793511"
                           y3="5.26564"
                           yFract="0.61298578"
                           z3="3.10555"
                           zFract="0.36152453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24278"
                           xFract="0.84314939"
                           y3="5.35374"
                           yFract="0.62324172"
                           z3="1.00797"
                           zFract="0.11734021"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.09062"
                           xFract="0.82543608"
                           y3="2.96451"
                           yFract="0.34510572"
                           z3="3.30283"
                           zFract="0.38449036"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.17197"
                           xFract="0.71849383"
                           y3="3.2021"
                           yFract="0.37276414"
                           z3="1.07008"
                           zFract="0.12457058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.83672"
                           xFract="0.91229137"
                           y3="1.30211"
                           yFract="0.15158175"
                           z3="1.15151"
                           zFract="0.13405004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.85981"
                           xFract="0.68215454"
                           y3="0.38353"
                           yFract="0.04464765"
                           z3="4.11314"
                           zFract="0.47882049"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.81771"
                           xFract="0.67725358"
                           y3="8.18189"
                           yFract="0.95247344"
                           z3="1.45483"
                           zFract="0.16936025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04926"
                           xFract="0.93703367"
                           y3="6.74803"
                           yFract="0.78555436"
                           z3="2.90382"
                           zFract="0.33804065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11742"
                           xFract="0.36290634"
                           y3="7.91618"
                           yFract="0.9215415"
                           z3="8.30793"
                           zFract="0.96714606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96495"
                           xFract="0.22874454"
                           y3="7.52288"
                           yFract="0.87575651"
                           z3="5.69329"
                           zFract="0.66276955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13094"
                           xFract="0.36448024"
                           y3="4.42263"
                           yFract="0.51484897"
                           z3="4.02555"
                           zFract="0.46862393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17011"
                           xFract="0.01980291"
                           y3="5.42825"
                           yFract="0.6319156"
                           z3="7.6166"
                           zFract="0.88666668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.07151"
                           xFract="0.82321144"
                           y3="2.36739"
                           yFract="0.27559355"
                           z3="6.59924"
                           zFract="0.76823336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.24341"
                           xFract="0.49398554"
                           y3="3.09931"
                           yFract="0.36079811"
                           z3="5.96754"
                           zFract="0.69469565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.05922"
                           xFract="0.35613114"
                           y3="7.33886"
                           yFract="0.8543343"
                           z3="3.17462"
                           zFract="0.36956513"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29185"
                           xFract="0.15038736"
                           y3="6.91577"
                           yFract="0.80508138"
                           z3="1.22493"
                           zFract="0.14259704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2730"
                           xFract="0.38101778"
                           y3="3.91972"
                           yFract="0.45630401"
                           z3="1.41723"
                           zFract="0.16498314"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28438"
                           xFract="0.14951776"
                           y3="5.2043"
                           yFract="0.60584505"
                           z3="3.23925"
                           zFract="0.37708886"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16678"
                           xFract="0.60147725"
                           y3="6.01134"
                           yFract="0.69979451"
                           z3="7.95181"
                           zFract="0.92568928"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.83827"
                           xFract="0.79605942"
                           y3="5.78167"
                           yFract="0.67305807"
                           z3="5.42166"
                           zFract="0.63114845"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.57119"
                           xFract="0.2993184"
                           y3="4.6403"
                           yFract="0.54018845"
                           z3="7.75767"
                           zFract="0.90308897"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33612"
                           xFract="0.03912854"
                           y3="3.87262"
                           yFract="0.45082098"
                           z3="5.35885"
                           zFract="0.62383658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.14601"
                           xFract="0.36623457"
                           y3="0.86891"
                           yFract="0.1011519"
                           z3="5.64197"
                           zFract="0.65679526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.21066"
                           xFract="0.14093583"
                           y3="1.24987"
                           yFract="0.14550037"
                           z3="7.18201"
                           zFract="0.83607501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.43663"
                           xFract="0.51647874"
                           y3="7.15483"
                           yFract="0.83291092"
                           z3="5.56212"
                           zFract="0.64749973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59301"
                           xFract="0.88392051"
                           y3="7.75799"
                           yFract="0.90312623"
                           z3="7.96278"
                           zFract="0.92696632"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.73325"
                           xFract="0.55100899"
                           y3="2.91958"
                           yFract="0.33987531"
                           z3="3.15198"
                           zFract="0.36692955"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.55966"
                           xFract="0.06515136"
                           y3="3.39866"
                           yFract="0.39564616"
                           z3="0.30114"
                           zFract="0.03505643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.39819"
                           xFract="0.39559145"
                           y3="1.65738"
                           yFract="0.19293958"
                           z3="1.53629"
                           zFract="0.1788432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83611"
                           xFract="0.56298317"
                           y3="1.45397"
                           yFract="0.16926014"
                           z3="7.38036"
                           zFract="0.85916541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.32569"
                           xFract="0.03791435"
                           y3="0.90433"
                           yFract="0.10527522"
                           z3="4.56376"
                           zFract="0.53127825"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49543"
                           xFract="0.75614859"
                           y3="6.57864"
                           yFract="0.76583526"
                           z3="2.16768"
                           zFract="0.25234483"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39491"
                           xFract="0.51162202"
                           y3="3.94704"
                           yFract="0.4594844"
                           z3="8.10417"
                           zFract="0.94342587"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.14571"
                           xFract="0.48261205"
                           y3="8.55323"
                           yFract="0.99570202"
                           z3="3.91632"
                           zFract="0.45590821"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.94793"
                           xFract="0.9252376"
                           y3="4.74358"
                           yFract="0.55221153"
                           z3="4.09884"
                           zFract="0.4771558"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.51862"
                           xFract="0.52602339"
                           y3="0.26245"
                           yFract="0.03055243"
                           z3="0.24407"
                           zFract="0.02841277"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98172"
                           xFract="0.69634637"
                           y3="1.49882"
                           yFract="0.17448123"
                           z3="2.26112"
                           zFract="0.2632224"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02699"
                           xFract="0.70161636"
                           y3="6.90196"
                           yFract="0.80347372"
                           z3="6.62385"
                           zFract="0.77109827"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.00582"
                           xFract="0.23350232"
                           y3="6.32497"
                           yFract="0.73630493"
                           z3="7.28431"
                           zFract="0.847984"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53942"
                           xFract="0.87768197"
                           y3="3.89054"
                           yFract="0.45290709"
                           z3="8.08382"
                           zFract="0.94105688"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.69451"
                           xFract="0.31367437"
                           y3="5.84352"
                           yFract="0.68025818"
                           z3="1.82412"
                           zFract="0.21235019"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53812"
                           xFract="0.06264384"
                           y3="7.35051"
                           yFract="0.8556905"
                           z3="4.40629"
                           zFract="0.51294679"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.61922"
                           xFract="0.18849728"
                           y3="2.97832"
                           yFract="0.34671338"
                           z3="6.57594"
                           zFract="0.76552095"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.42395"
                           xFract="0.04935304"
                           y3="0.06116"
                           yFract="0.00711978"
                           z3="8.58095"
                           zFract="0.99892897"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.52592"
                           xFract="0.17763601"
                           y3="1.93648"
                           yFract="0.22543028"
                           z3="1.20739"
                           zFract="0.14055517"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.2903"
                           xFract="0.84868131"
                           y3="1.7803"
                           yFract="0.20724899"
                           z3="4.77062"
                           zFract="0.55535932"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06879"
                           xFract="0.59007"
                           y3="4.19537"
                           yFract="0.48839309"
                           z3="4.76951"
                           zFract="0.5552301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O1O4O1OO1O3O3O4/rB:;s2;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16s26;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;s14;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.58242"
                           xFract="0.18421331"
                           y3="2.70917"
                           yFract="0.31538098"
                           z3="2.89383"
                           zFract="0.33687769"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.55955"
                           xFract="0.64720055"
                           y3="5.26428"
                           yFract="0.61282746"
                           z3="3.10463"
                           zFract="0.36141743"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24386"
                           xFract="0.84327512"
                           y3="5.35283"
                           yFract="0.62313578"
                           z3="1.00617"
                           zFract="0.11713066"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.0974"
                           xFract="0.82622536"
                           y3="2.9685"
                           yFract="0.34557021"
                           z3="3.30508"
                           zFract="0.38475229"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.16583"
                           xFract="0.71777906"
                           y3="3.19622"
                           yFract="0.37207964"
                           z3="1.07786"
                           zFract="0.12547627"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.83283"
                           xFract="0.91183853"
                           y3="1.30489"
                           yFract="0.15190538"
                           z3="1.14693"
                           zFract="0.13351687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.86543"
                           xFract="0.68280878"
                           y3="0.38195"
                           yFract="0.04446372"
                           z3="4.11546"
                           zFract="0.47909057"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.82327"
                           xFract="0.67790083"
                           y3="8.17834"
                           yFract="0.95206018"
                           z3="1.4590"
                           zFract="0.16984569"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04786"
                           xFract="0.93687069"
                           y3="6.74649"
                           yFract="0.78537509"
                           z3="2.90897"
                           zFract="0.33864018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11726"
                           xFract="0.36288771"
                           y3="7.92439"
                           yFract="0.92249725"
                           z3="8.30057"
                           zFract="0.96628927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96237"
                           xFract="0.2284442"
                           y3="7.52607"
                           yFract="0.87612786"
                           z3="5.69759"
                           zFract="0.66327012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13259"
                           xFract="0.36467232"
                           y3="4.43032"
                           yFract="0.51574418"
                           z3="4.03684"
                           zFract="0.46993823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16271"
                           xFract="0.01894146"
                           y3="5.43053"
                           yFract="0.63218102"
                           z3="7.62067"
                           zFract="0.88714048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.08023"
                           xFract="0.82422656"
                           y3="2.35807"
                           yFract="0.27450859"
                           z3="6.60105"
                           zFract="0.76844407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.23979"
                           xFract="0.49356412"
                           y3="3.10624"
                           yFract="0.36160485"
                           z3="5.96602"
                           zFract="0.6945187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.0631"
                           xFract="0.35658282"
                           y3="7.3387"
                           yFract="0.85431567"
                           z3="3.1735"
                           zFract="0.36943475"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29262"
                           xFract="0.150477"
                           y3="6.91749"
                           yFract="0.80528161"
                           z3="1.22327"
                           zFract="0.1424038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.27099"
                           xFract="0.38078379"
                           y3="3.92469"
                           yFract="0.45688258"
                           z3="1.40991"
                           zFract="0.16413101"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28433"
                           xFract="0.14951194"
                           y3="5.19735"
                           yFract="0.60503598"
                           z3="3.23969"
                           zFract="0.37714008"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.16869"
                           xFract="0.6016996"
                           y3="6.01033"
                           yFract="0.69967693"
                           z3="7.94348"
                           zFract="0.92471956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.8418"
                           xFract="0.79647035"
                           y3="5.77977"
                           yFract="0.67283689"
                           z3="5.42707"
                           zFract="0.63177824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.56902"
                           xFract="0.29906578"
                           y3="4.64589"
                           yFract="0.5408392"
                           z3="7.7623"
                           zFract="0.90362796"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33431"
                           xFract="0.03891783"
                           y3="3.87481"
                           yFract="0.45107593"
                           z3="5.35567"
                           zFract="0.62346639"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.13958"
                           xFract="0.36548604"
                           y3="0.86908"
                           yFract="0.10117169"
                           z3="5.63881"
                           zFract="0.6564274"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20756"
                           xFract="0.14057496"
                           y3="1.24851"
                           yFract="0.14534204"
                           z3="7.17514"
                           zFract="0.83527526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42971"
                           xFract="0.51567317"
                           y3="7.13861"
                           yFract="0.83102272"
                           z3="5.56228"
                           zFract="0.64751836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.59004"
                           xFract="0.88357476"
                           y3="7.7629"
                           yFract="0.90369781"
                           z3="7.96312"
                           zFract="0.9270059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.73822"
                           xFract="0.55158756"
                           y3="2.9206"
                           yFract="0.33999405"
                           z3="3.14546"
                           zFract="0.36617054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.56698"
                           xFract="0.0660035"
                           y3="3.39783"
                           yFract="0.39554954"
                           z3="0.29972"
                           zFract="0.03489112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.39484"
                           xFract="0.39520147"
                           y3="1.65797"
                           yFract="0.19300827"
                           z3="1.53621"
                           zFract="0.17883389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.83952"
                           xFract="0.56338013"
                           y3="1.45572"
                           yFract="0.16946386"
                           z3="7.37758"
                           zFract="0.85884179"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.32865"
                           xFract="0.03825893"
                           y3="0.89551"
                           yFract="0.10424847"
                           z3="4.56912"
                           zFract="0.53190222"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50342"
                           xFract="0.75707872"
                           y3="6.57424"
                           yFract="0.76532305"
                           z3="2.16422"
                           zFract="0.25194204"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39304"
                           xFract="0.51140432"
                           y3="3.95095"
                           yFract="0.45993957"
                           z3="8.10689"
                           zFract="0.94374251"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15195"
                           xFract="0.48333846"
                           y3="8.55957"
                           yFract="0.99644008"
                           z3="3.92147"
                           zFract="0.45650773"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.93788"
                           xFract="0.92406765"
                           y3="4.74903"
                           yFract="0.55284597"
                           z3="4.09579"
                           zFract="0.47680074"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.52323"
                           xFract="0.52656006"
                           y3="0.25447"
                           yFract="0.02962346"
                           z3="0.25908"
                           zFract="0.03016012"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98102"
                           xFract="0.69626489"
                           y3="1.49963"
                           yFract="0.17457553"
                           z3="2.26348"
                           zFract="0.26349714"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02524"
                           xFract="0.70141264"
                           y3="6.91229"
                           yFract="0.80467626"
                           z3="6.61536"
                           zFract="0.77010993"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.01223"
                           xFract="0.23424852"
                           y3="6.32529"
                           yFract="0.73634218"
                           z3="7.2820"
                           zFract="0.84771509"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.53642"
                           xFract="0.87733273"
                           y3="3.8923"
                           yFract="0.45311198"
                           z3="8.0954"
                           zFract="0.94240493"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.6977"
                           xFract="0.31404573"
                           y3="5.84566"
                           yFract="0.6805073"
                           z3="1.81747"
                           zFract="0.21157604"/>
                     <atom elementType="O"
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                           x3="0.53617"
                           xFract="0.06241684"
                           y3="7.34087"
                           yFract="0.85456829"
                           z3="4.40048"
                           zFract="0.51227043"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.60951"
                           xFract="0.18736692"
                           y3="2.98797"
                           yFract="0.34783676"
                           z3="6.58209"
                           zFract="0.76623689"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.43248"
                           xFract="0.05034603"
                           y3="0.05339"
                           yFract="0.00621526"
                           z3="8.57623"
                           zFract="0.99837951"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5241"
                           xFract="0.17742414"
                           y3="1.93727"
                           yFract="0.22552225"
                           z3="1.2021"
                           zFract="0.13993934"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.30878"
                           xFract="0.85083261"
                           y3="1.77025"
                           yFract="0.20607905"
                           z3="4.77622"
                           zFract="0.55601123"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06713"
                           xFract="0.58987676"
                           y3="4.19482"
                           yFract="0.48832906"
                           z3="4.76775"
                           zFract="0.55502521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O1OO0O5O3O3O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1s12;s1s12s17;;;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.57879"
                           xFract="0.18379073"
                           y3="2.71239"
                           yFract="0.31575583"
                           z3="2.89129"
                           zFract="0.336582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.55312"
                           xFract="0.64645202"
                           y3="5.26284"
                           yFract="0.61265983"
                           z3="3.10383"
                           zFract="0.3613243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24498"
                           xFract="0.8434055"
                           y3="5.3518"
                           yFract="0.62301588"
                           z3="1.00415"
                           zFract="0.11689551"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.10439"
                           xFract="0.82703908"
                           y3="2.97267"
                           yFract="0.34605565"
                           z3="3.30728"
                           zFract="0.3850084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.15955"
                           xFract="0.71704799"
                           y3="3.19028"
                           yFract="0.37138815"
                           z3="1.08555"
                           zFract="0.12637148"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.82896"
                           xFract="0.91138801"
                           y3="1.30761"
                           yFract="0.15222202"
                           z3="1.14232"
                           zFract="0.13298021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87134"
                           xFract="0.68349677"
                           y3="0.38054"
                           yFract="0.04429957"
                           z3="4.11794"
                           zFract="0.47937927"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.82884"
                           xFract="0.67854925"
                           y3="8.17477"
                           yFract="0.95164459"
                           z3="1.46315"
                           zFract="0.1703288"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04682"
                           xFract="0.93674962"
                           y3="6.74521"
                           yFract="0.78522608"
                           z3="2.91453"
                           zFract="0.33928743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11688"
                           xFract="0.36284348"
                           y3="7.93241"
                           yFract="0.92343088"
                           z3="8.29294"
                           zFract="0.96540104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9596"
                           xFract="0.22812174"
                           y3="7.52905"
                           yFract="0.87647477"
                           z3="5.70194"
                           zFract="0.66377651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13448"
                           xFract="0.36489234"
                           y3="4.4380"
                           yFract="0.51663823"
                           z3="4.04839"
                           zFract="0.47128279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15533"
                           xFract="0.01808234"
                           y3="5.43292"
                           yFract="0.63245925"
                           z3="7.62468"
                           zFract="0.88760729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.08902"
                           xFract="0.82524982"
                           y3="2.34876"
                           yFract="0.27342479"
                           z3="6.60291"
                           zFract="0.76866059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.23607"
                           xFract="0.49313107"
                           y3="3.11328"
                           yFract="0.36242439"
                           z3="5.96461"
                           zFract="0.69435456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.06699"
                           xFract="0.35703566"
                           y3="7.33833"
                           yFract="0.8542726"
                           z3="3.17227"
                           zFract="0.36929156"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29328"
                           xFract="0.15055383"
                           y3="6.91933"
                           yFract="0.8054958"
                           z3="1.22143"
                           zFract="0.1421896"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26902"
                           xFract="0.38055446"
                           y3="3.92989"
                           yFract="0.45748792"
                           z3="1.40253"
                           zFract="0.16327188"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28405"
                           xFract="0.14947934"
                           y3="5.19043"
                           yFract="0.60423041"
                           z3="3.2400"
                           zFract="0.37717617"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17051"
                           xFract="0.60191147"
                           y3="6.00905"
                           yFract="0.69952793"
                           z3="7.93516"
                           zFract="0.92375101"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.84549"
                           xFract="0.79689991"
                           y3="5.77775"
                           yFract="0.67260174"
                           z3="5.43244"
                           zFract="0.63240337"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.56697"
                           xFract="0.29882714"
                           y3="4.65139"
                           yFract="0.54147947"
                           z3="7.76687"
                           zFract="0.90415997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33275"
                           xFract="0.03873623"
                           y3="3.87691"
                           yFract="0.45132039"
                           z3="5.35256"
                           zFract="0.62310435"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.13317"
                           xFract="0.36473984"
                           y3="0.86935"
                           yFract="0.10120312"
                           z3="5.63553"
                           zFract="0.65604557"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20441"
                           xFract="0.14020826"
                           y3="1.24712"
                           yFract="0.14518023"
                           z3="7.16829"
                           zFract="0.83447784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.42274"
                           xFract="0.51486177"
                           y3="7.12236"
                           yFract="0.82913101"
                           z3="5.56236"
                           zFract="0.64752767"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58683"
                           xFract="0.88320108"
                           y3="7.76772"
                           yFract="0.90425892"
                           z3="7.96329"
                           zFract="0.92702569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74317"
                           xFract="0.5521638"
                           y3="2.92155"
                           yFract="0.34010464"
                           z3="3.13893"
                           zFract="0.36541037"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.57442"
                           xFract="0.06686961"
                           y3="3.39681"
                           yFract="0.3954308"
                           z3="0.2984"
                           zFract="0.03473746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.39155"
                           xFract="0.39481847"
                           y3="1.6583"
                           yFract="0.19304668"
                           z3="1.53601"
                           zFract="0.17881061"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.84299"
                           xFract="0.56378408"
                           y3="1.45738"
                           yFract="0.1696571"
                           z3="7.3749"
                           zFract="0.8585298"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.33174"
                           xFract="0.03861865"
                           y3="0.88638"
                           yFract="0.10318562"
                           z3="4.57452"
                           zFract="0.53253085"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50999"
                           xFract="0.75784355"
                           y3="6.56985"
                           yFract="0.764812"
                           z3="2.16018"
                           zFract="0.25147174"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.39105"
                           xFract="0.51117266"
                           y3="3.9551"
                           yFract="0.46042268"
                           z3="8.10987"
                           zFract="0.94408942"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15743"
                           xFract="0.4839764"
                           y3="8.56602"
                           yFract="0.99719094"
                           z3="3.92728"
                           zFract="0.45718409"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.92753"
                           xFract="0.92286278"
                           y3="4.75446"
                           yFract="0.55347809"
                           z3="4.09265"
                           zFract="0.4764352"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.52813"
                           xFract="0.52713048"
                           y3="0.24732"
                           yFract="0.02879111"
                           z3="0.27455"
                           zFract="0.03196102"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98073"
                           xFract="0.69623113"
                           y3="1.50069"
                           yFract="0.17469892"
                           z3="2.26561"
                           zFract="0.2637451"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02402"
                           xFract="0.70127062"
                           y3="6.92332"
                           yFract="0.80596029"
                           z3="6.60705"
                           zFract="0.76914254"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.0182"
                           xFract="0.2349435"
                           y3="6.32648"
                           yFract="0.73648071"
                           z3="7.27973"
                           zFract="0.84745083"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.5330"
                           xFract="0.8769346"
                           y3="3.89444"
                           yFract="0.4533611"
                           z3="8.10704"
                           zFract="0.94375997"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.70071"
                           xFract="0.31439613"
                           y3="5.84802"
                           yFract="0.68078204"
                           z3="1.81155"
                           zFract="0.21088688"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53431"
                           xFract="0.06220031"
                           y3="7.33174"
                           yFract="0.85350544"
                           z3="4.39434"
                           zFract="0.51155566"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.59968"
                           xFract="0.18622259"
                           y3="2.99802"
                           yFract="0.3490067"
                           z3="6.58799"
                           zFract="0.76692372"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.44131"
                           xFract="0.05137396"
                           y3="0.04552"
                           yFract="0.00529909"
                           z3="8.57176"
                           zFract="0.99785914"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.52222"
                           xFract="0.17720528"
                           y3="1.9384"
                           yFract="0.22565379"
                           z3="1.1969"
                           zFract="0.139334"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.32686"
                           xFract="0.85293735"
                           y3="1.75962"
                           yFract="0.20484159"
                           z3="4.78236"
                           zFract="0.556726"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06534"
                           xFract="0.58966838"
                           y3="4.19481"
                           yFract="0.4883279"
                           z3="4.76512"
                           zFract="0.55471905"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O1OO0O5O3O3O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1;s1s12s17;;;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.57511"
                           xFract="0.18336233"
                           y3="2.71568"
                           yFract="0.31613882"
                           z3="2.88886"
                           zFract="0.33629912"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.54657"
                           xFract="0.64568952"
                           y3="5.26134"
                           yFract="0.61248521"
                           z3="3.10312"
                           zFract="0.36124164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24615"
                           xFract="0.8435417"
                           y3="5.35065"
                           yFract="0.622882"
                           z3="1.0019"
                           zFract="0.11663358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.1116"
                           xFract="0.82787842"
                           y3="2.97701"
                           yFract="0.34656088"
                           z3="3.30947"
                           zFract="0.38526334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.15312"
                           xFract="0.71629946"
                           y3="3.1843"
                           yFract="0.370692"
                           z3="1.09315"
                           zFract="0.12725621"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.82513"
                           xFract="0.91094216"
                           y3="1.31026"
                           yFract="0.15253051"
                           z3="1.13766"
                           zFract="0.13243773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.87755"
                           xFract="0.6842197"
                           y3="0.37928"
                           yFract="0.04415289"
                           z3="4.12056"
                           zFract="0.47968427"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.83444"
                           xFract="0.67920116"
                           y3="8.17118"
                           yFract="0.95122667"
                           z3="1.46728"
                           zFract="0.17080958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04617"
                           xFract="0.93667395"
                           y3="6.74417"
                           yFract="0.78510501"
                           z3="2.9205"
                           zFract="0.33998241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.1163"
                           xFract="0.36277596"
                           y3="7.94025"
                           yFract="0.92434355"
                           z3="8.28504"
                           zFract="0.96448138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9566"
                           xFract="0.2277725"
                           y3="7.53183"
                           yFract="0.8767984"
                           z3="5.70632"
                           zFract="0.6642864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1366"
                           xFract="0.36513913"
                           y3="4.44567"
                           yFract="0.51753111"
                           z3="4.06019"
                           zFract="0.47265646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14797"
                           xFract="0.01722554"
                           y3="5.43543"
                           yFract="0.63275145"
                           z3="7.62863"
                           zFract="0.88806712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.09788"
                           xFract="0.82628124"
                           y3="2.33945"
                           yFract="0.27234099"
                           z3="6.60484"
                           zFract="0.76888527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.23225"
                           xFract="0.49268638"
                           y3="3.12042"
                           yFract="0.36325558"
                           z3="5.96333"
                           zFract="0.69420555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07091"
                           xFract="0.357492"
                           y3="7.33775"
                           yFract="0.85420508"
                           z3="3.17093"
                           zFract="0.36913557"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29384"
                           xFract="0.15061902"
                           y3="6.92131"
                           yFract="0.8057263"
                           z3="1.21939"
                           zFract="0.14195212"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26711"
                           xFract="0.38033211"
                           y3="3.93532"
                           yFract="0.45812004"
                           z3="1.39509"
                           zFract="0.16240577"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28354"
                           xFract="0.14941997"
                           y3="5.18354"
                           yFract="0.60342833"
                           z3="3.24019"
                           zFract="0.37719829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17225"
                           xFract="0.60211403"
                           y3="6.0075"
                           yFract="0.69934749"
                           z3="7.92684"
                           zFract="0.92278246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.84935"
                           xFract="0.79734926"
                           y3="5.7756"
                           yFract="0.67235145"
                           z3="5.43778"
                           zFract="0.63302501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.56502"
                           xFract="0.29860013"
                           y3="4.6568"
                           yFract="0.54210926"
                           z3="7.77139"
                           zFract="0.90468615"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33143"
                           xFract="0.03858256"
                           y3="3.87892"
                           yFract="0.45155438"
                           z3="5.3495"
                           zFract="0.62274813"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.12681"
                           xFract="0.36399945"
                           y3="0.86973"
                           yFract="0.10124736"
                           z3="5.63213"
                           zFract="0.65564976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.20121"
                           xFract="0.13983574"
                           y3="1.2457"
                           yFract="0.14501493"
                           z3="7.16144"
                           zFract="0.83368041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.41571"
                           xFract="0.51404339"
                           y3="7.10608"
                           yFract="0.82723582"
                           z3="5.56237"
                           zFract="0.64752884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.58339"
                           xFract="0.88280062"
                           y3="7.77247"
                           yFract="0.90481188"
                           z3="7.9633"
                           zFract="0.92702686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.74809"
                           xFract="0.55273655"
                           y3="2.92243"
                           yFract="0.34020709"
                           z3="3.1324"
                           zFract="0.3646502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58198"
                           xFract="0.06774969"
                           y3="3.39563"
                           yFract="0.39529343"
                           z3="0.29719"
                           zFract="0.0345966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3883"
                           xFract="0.39444013"
                           y3="1.65839"
                           yFract="0.19305716"
                           z3="1.53567"
                           zFract="0.17877103"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.84653"
                           xFract="0.56419618"
                           y3="1.45893"
                           yFract="0.16983754"
                           z3="7.37232"
                           zFract="0.85822946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.33499"
                           xFract="0.03899699"
                           y3="0.87692"
                           yFract="0.10208436"
                           z3="4.57997"
                           zFract="0.53316529"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51509"
                           xFract="0.75843726"
                           y3="6.56546"
                           yFract="0.76430095"
                           z3="2.15556"
                           zFract="0.25093391"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.38894"
                           xFract="0.51092703"
                           y3="3.9595"
                           yFract="0.46093489"
                           z3="8.1131"
                           zFract="0.94446543"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16206"
                           xFract="0.48451539"
                           y3="8.57253"
                           yFract="0.99794878"
                           z3="3.93371"
                           zFract="0.45793262"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.9169"
                           xFract="0.92162532"
                           y3="4.75984"
                           yFract="0.55410439"
                           z3="4.08947"
                           zFract="0.47606501"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.53325"
                           xFract="0.52772651"
                           y3="0.24105"
                           yFract="0.02806121"
                           z3="0.29041"
                           zFract="0.03380732"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98085"
                           xFract="0.6962451"
                           y3="1.50201"
                           yFract="0.17485259"
                           z3="2.26755"
                           zFract="0.26397094"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02334"
                           xFract="0.70119146"
                           y3="6.93503"
                           yFract="0.80732348"
                           z3="6.59896"
                           zFract="0.76820076"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.02373"
                           xFract="0.23558726"
                           y3="6.32857"
                           yFract="0.73672402"
                           z3="7.2775"
                           zFract="0.84719123"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.52918"
                           xFract="0.87648991"
                           y3="3.89694"
                           yFract="0.45365213"
                           z3="8.11876"
                           zFract="0.94512433"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.70354"
                           xFract="0.31472558"
                           y3="5.85061"
                           yFract="0.68108355"
                           z3="1.80636"
                           zFract="0.2102827"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5326"
                           xFract="0.06200124"
                           y3="7.32313"
                           yFract="0.85250313"
                           z3="4.38791"
                           zFract="0.51080713"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.58969"
                           xFract="0.18505963"
                           y3="3.00845"
                           yFract="0.35022088"
                           z3="6.59364"
                           zFract="0.76758145"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.45039"
                           xFract="0.05243098"
                           y3="0.03755"
                           yFract="0.00437129"
                           z3="8.56754"
                           zFract="0.99736788"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5203"
                           xFract="0.17698177"
                           y3="1.93986"
                           yFract="0.22582376"
                           z3="1.19181"
                           zFract="0.13874146"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.34444"
                           xFract="0.85498388"
                           y3="1.74848"
                           yFract="0.20354475"
                           z3="4.78899"
                           zFract="0.55749781"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.06343"
                           xFract="0.58944603"
                           y3="4.19535"
                           yFract="0.48839076"
                           z3="4.7616"
                           zFract="0.55430928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O1OO0O5O3O3O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1;s1s12s17;;;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.57137"
                           xFract="0.18292695"
                           y3="2.71905"
                           yFract="0.31653113"
                           z3="2.88652"
                           zFract="0.33602672"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.53992"
                           xFract="0.64491538"
                           y3="5.25978"
                           yFract="0.61230361"
                           z3="3.10251"
                           zFract="0.36117063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24736"
                           xFract="0.84368256"
                           y3="5.34936"
                           yFract="0.62273183"
                           z3="0.99942"
                           zFract="0.11634488"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.11903"
                           xFract="0.82874336"
                           y3="2.9815"
                           yFract="0.34708357"
                           z3="3.31164"
                           zFract="0.38551596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.14656"
                           xFract="0.71553579"
                           y3="3.17828"
                           yFract="0.3699912"
                           z3="1.10064"
                           zFract="0.12812814"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.82133"
                           xFract="0.91049979"
                           y3="1.31284"
                           yFract="0.15283085"
                           z3="1.13297"
                           zFract="0.13189176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.88406"
                           xFract="0.68497754"
                           y3="0.37819"
                           yFract="0.04402601"
                           z3="4.12332"
                           zFract="0.48000557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.84007"
                           xFract="0.67985656"
                           y3="8.16756"
                           yFract="0.95080525"
                           z3="1.47141"
                           zFract="0.17129037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0459"
                           xFract="0.93664252"
                           y3="6.74339"
                           yFract="0.78501421"
                           z3="2.92688"
                           zFract="0.34072512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11553"
                           xFract="0.36268632"
                           y3="7.94791"
                           yFract="0.92523527"
                           z3="8.27687"
                           zFract="0.96353029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95338"
                           xFract="0.22739765"
                           y3="7.5344"
                           yFract="0.87709758"
                           z3="5.71074"
                           zFract="0.66480094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.13897"
                           xFract="0.36541503"
                           y3="4.45333"
                           yFract="0.51842283"
                           z3="4.07224"
                           zFract="0.47405923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14063"
                           xFract="0.01637108"
                           y3="5.43806"
                           yFract="0.63305761"
                           z3="7.63252"
                           zFract="0.88851996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.10683"
                           xFract="0.82732313"
                           y3="2.33014"
                           yFract="0.27125719"
                           z3="6.60684"
                           zFract="0.76911809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.22832"
                           xFract="0.49222887"
                           y3="3.12764"
                           yFract="0.36409608"
                           z3="5.96218"
                           zFract="0.69407168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07487"
                           xFract="0.35795299"
                           y3="7.33699"
                           yFract="0.85411661"
                           z3="3.16949"
                           zFract="0.36896793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2943"
                           xFract="0.15067257"
                           y3="6.92341"
                           yFract="0.80597077"
                           z3="1.21717"
                           zFract="0.14169368"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26525"
                           xFract="0.38011559"
                           y3="3.94097"
                           yFract="0.45877777"
                           z3="1.38761"
                           zFract="0.16153501"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.2828"
                           xFract="0.14933383"
                           y3="5.17667"
                           yFract="0.60262857"
                           z3="3.24025"
                           zFract="0.37720528"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17392"
                           xFract="0.60230844"
                           y3="6.00568"
                           yFract="0.69913562"
                           z3="7.91851"
                           zFract="0.92181274"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.85338"
                           xFract="0.79781841"
                           y3="5.77333"
                           yFract="0.6720872"
                           z3="5.4431"
                           zFract="0.63364433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.56318"
                           xFract="0.29838593"
                           y3="4.66211"
                           yFract="0.54272741"
                           z3="7.77585"
                           zFract="0.90520535"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33035"
                           xFract="0.03845684"
                           y3="3.88085"
                           yFract="0.45177906"
                           z3="5.34648"
                           zFract="0.62239656"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.1205"
                           xFract="0.36326489"
                           y3="0.87023"
                           yFract="0.10130556"
                           z3="5.62859"
                           zFract="0.65523766"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19795"
                           xFract="0.13945623"
                           y3="1.24425"
                           yFract="0.14484613"
                           z3="7.15461"
                           zFract="0.83288531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40861"
                           xFract="0.51321687"
                           y3="7.08977"
                           yFract="0.82533713"
                           z3="5.56231"
                           zFract="0.64752185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.57972"
                           xFract="0.88237339"
                           y3="7.77714"
                           yFract="0.90535552"
                           z3="7.96313"
                           zFract="0.92700707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.75297"
                           xFract="0.55330464"
                           y3="2.92325"
                           yFract="0.34030255"
                           z3="3.12588"
                           zFract="0.36389119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.58965"
                           xFract="0.06864257"
                           y3="3.39429"
                           yFract="0.39513744"
                           z3="0.29608"
                           zFract="0.03446738"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.38509"
                           xFract="0.39406645"
                           y3="1.65823"
                           yFract="0.19303853"
                           z3="1.53519"
                           zFract="0.17871515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.85012"
                           xFract="0.5646141"
                           y3="1.46037"
                           yFract="0.17000518"
                           z3="7.36987"
                           zFract="0.85794425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.33843"
                           xFract="0.03939745"
                           y3="0.86712"
                           yFract="0.10094352"
                           z3="4.58545"
                           zFract="0.53380323"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51869"
                           xFract="0.75885634"
                           y3="6.56104"
                           yFract="0.76378641"
                           z3="2.1504"
                           zFract="0.25033322"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.38673"
                           xFract="0.51066976"
                           y3="3.96415"
                           yFract="0.46147621"
                           z3="8.1166"
                           zFract="0.94487288"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1658"
                           xFract="0.48495077"
                           y3="8.57906"
                           yFract="0.99870896"
                           z3="3.94075"
                           zFract="0.45875216"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.90604"
                           xFract="0.92036108"
                           y3="4.76511"
                           yFract="0.55471789"
                           z3="4.08627"
                           zFract="0.47569249"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.53852"
                           xFract="0.52834"
                           y3="0.23569"
                           yFract="0.02743724"
                           z3="0.30656"
                           zFract="0.03568739"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98141"
                           xFract="0.69631029"
                           y3="1.50358"
                           yFract="0.17503535"
                           z3="2.2693"
                           zFract="0.26417466"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02321"
                           xFract="0.70117633"
                           y3="6.94738"
                           yFract="0.80876117"
                           z3="6.59112"
                           zFract="0.76728809"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.0288"
                           xFract="0.23617747"
                           y3="6.33157"
                           yFract="0.73707325"
                           z3="7.2753"
                           zFract="0.84693513"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.52499"
                           xFract="0.87600214"
                           y3="3.8998"
                           yFract="0.45398507"
                           z3="8.13056"
                           zFract="0.94649799"/>
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                           id="a42"
                           x3="2.70619"
                           xFract="0.31503407"
                           y3="5.85343"
                           yFract="0.68141183"
                           z3="1.8019"
                           zFract="0.2097635"/>
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                           x3="0.53107"
                           xFract="0.06182313"
                           y3="7.31505"
                           yFract="0.85156252"
                           z3="4.38124"
                           zFract="0.51003066"/>
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                           id="a44"
                           x3="1.57954"
                           xFract="0.18387804"
                           y3="3.01924"
                           yFract="0.35147697"
                           z3="6.59904"
                           zFract="0.76821008"/>
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                           x3="0.45971"
                           xFract="0.05351594"
                           y3="0.02949"
                           yFract="0.003433"
                           z3="8.56358"
                           zFract="0.99690689"/>
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                           x3="1.51836"
                           xFract="0.17675593"
                           y3="1.94162"
                           yFract="0.22602864"
                           z3="1.18686"
                           zFract="0.13816522"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.3614"
                           xFract="0.85695823"
                           y3="1.73695"
                           yFract="0.20220252"
                           z3="4.79603"
                           zFract="0.55831736"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0614"
                           xFract="0.58920972"
                           y3="4.19641"
                           yFract="0.48851415"
                           z3="4.7572"
                           zFract="0.55379706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O1OO0O5O3O3O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1;s1s12s17;;;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.56758"
                           xFract="0.18248575"
                           y3="2.7225"
                           yFract="0.31693276"
                           z3="2.88428"
                           zFract="0.33576595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.53317"
                           xFract="0.64412959"
                           y3="5.25819"
                           yFract="0.61211851"
                           z3="3.10198"
                           zFract="0.36110893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.24861"
                           xFract="0.84382808"
                           y3="5.34792"
                           yFract="0.6225642"
                           z3="0.9967"
                           zFract="0.11602824"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.12668"
                           xFract="0.82963392"
                           y3="2.98613"
                           yFract="0.34762256"
                           z3="3.31381"
                           zFract="0.38576857"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.13987"
                           xFract="0.714757"
                           y3="3.17221"
                           yFract="0.36928458"
                           z3="1.10802"
                           zFract="0.12898727"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.81757"
                           xFract="0.91006208"
                           y3="1.31535"
                           yFract="0.15312305"
                           z3="1.12823"
                           zFract="0.13133996"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89087"
                           xFract="0.68577031"
                           y3="0.37726"
                           yFract="0.04391774"
                           z3="4.12624"
                           zFract="0.4803455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.84573"
                           xFract="0.68051545"
                           y3="8.16391"
                           yFract="0.95038035"
                           z3="1.47554"
                           zFract="0.17177115"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04599"
                           xFract="0.936653"
                           y3="6.74285"
                           yFract="0.78495134"
                           z3="2.93366"
                           zFract="0.3415144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11457"
                           xFract="0.36257457"
                           y3="7.95542"
                           yFract="0.92610953"
                           z3="8.26842"
                           zFract="0.96254661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94993"
                           xFract="0.22699603"
                           y3="7.53675"
                           yFract="0.87737115"
                           z3="5.7152"
                           zFract="0.66532014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.14158"
                           xFract="0.36571886"
                           y3="4.46099"
                           yFract="0.51931455"
                           z3="4.08453"
                           zFract="0.47548994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13331"
                           xFract="0.01551894"
                           y3="5.44081"
                           yFract="0.63337774"
                           z3="7.63634"
                           zFract="0.88896466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11586"
                           xFract="0.82837433"
                           y3="2.32083"
                           yFract="0.27017339"
                           z3="6.60891"
                           zFract="0.76935907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.2243"
                           xFract="0.4917609"
                           y3="3.13495"
                           yFract="0.36494705"
                           z3="5.96118"
                           zFract="0.69395526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.07888"
                           xFract="0.35841981"
                           y3="7.33605"
                           yFract="0.85400718"
                           z3="3.16795"
                           zFract="0.36878866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29465"
                           xFract="0.15071331"
                           y3="6.92565"
                           yFract="0.80623153"
                           z3="1.21477"
                           zFract="0.14141429"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26344"
                           xFract="0.37990488"
                           y3="3.94684"
                           yFract="0.45946111"
                           z3="1.3801"
                           zFract="0.16066075"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28183"
                           xFract="0.14922091"
                           y3="5.16983"
                           yFract="0.60183231"
                           z3="3.24018"
                           zFract="0.37719713"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17551"
                           xFract="0.60249353"
                           y3="6.0036"
                           yFract="0.69889348"
                           z3="7.91017"
                           zFract="0.92084187"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.85757"
                           xFract="0.79830617"
                           y3="5.77096"
                           yFract="0.6718113"
                           z3="5.44838"
                           zFract="0.63425899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.56145"
                           xFract="0.29818454"
                           y3="4.66732"
                           yFract="0.54333392"
                           z3="7.78025"
                           zFract="0.90571757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32951"
                           xFract="0.03835905"
                           y3="3.88272"
                           yFract="0.45199675"
                           z3="5.34351"
                           zFract="0.62205082"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.11425"
                           xFract="0.36253731"
                           y3="0.87084"
                           yFract="0.10137657"
                           z3="5.62493"
                           zFract="0.6548116"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.19465"
                           xFract="0.13907207"
                           y3="1.24279"
                           yFract="0.14467617"
                           z3="7.14779"
                           zFract="0.83209138"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.40144"
                           xFract="0.51238219"
                           y3="7.07343"
                           yFract="0.82343495"
                           z3="5.56217"
                           zFract="0.64750555"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.57582"
                           xFract="0.88191938"
                           y3="7.78174"
                           yFract="0.90589102"
                           z3="7.96279"
                           zFract="0.92696749"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7578"
                           xFract="0.55386691"
                           y3="2.92402"
                           yFract="0.34039218"
                           z3="3.11937"
                           zFract="0.36313334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.59742"
                           xFract="0.0695471"
                           y3="3.39278"
                           yFract="0.39496166"
                           z3="0.29507"
                           zFract="0.03434981"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.38193"
                           xFract="0.39369858"
                           y3="1.65783"
                           yFract="0.19299197"
                           z3="1.53458"
                           zFract="0.17864414"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.85377"
                           xFract="0.56503901"
                           y3="1.46169"
                           yFract="0.17015884"
                           z3="7.36753"
                           zFract="0.85767184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.34208"
                           xFract="0.03982235"
                           y3="0.85696"
                           yFract="0.09976077"
                           z3="4.59096"
                           zFract="0.53444467"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.5208"
                           xFract="0.75910197"
                           y3="6.55658"
                           yFract="0.76326721"
                           z3="2.14473"
                           zFract="0.24967316"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.38442"
                           xFract="0.51040085"
                           y3="3.96906"
                           yFract="0.4620478"
                           z3="8.12034"
                           zFract="0.94530826"/>
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                           id="a35"
                           x3="4.16859"
                           xFract="0.48527556"
                           y3="8.58557"
                           yFract="0.9994668"
                           z3="3.94836"
                           zFract="0.45963806"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.89498"
                           xFract="0.91907356"
                           y3="4.77022"
                           yFract="0.55531275"
                           z3="4.0831"
                           zFract="0.47532347"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.54387"
                           xFract="0.52896281"
                           y3="0.23126"
                           yFract="0.02692153"
                           z3="0.32289"
                           zFract="0.0375884"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98244"
                           xFract="0.69643019"
                           y3="1.50539"
                           yFract="0.17524606"
                           z3="2.27088"
                           zFract="0.26435859"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02363"
                           xFract="0.70122522"
                           y3="6.96035"
                           yFract="0.81027104"
                           z3="6.58357"
                           zFract="0.76640918"/>
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                           id="a40"
                           x3="2.03338"
                           xFract="0.23671064"
                           y3="6.33552"
                           yFract="0.73753308"
                           z3="7.27311"
                           zFract="0.84668018"/>
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                           x3="7.52047"
                           xFract="0.87547595"
                           y3="3.90301"
                           yFract="0.45435876"
                           z3="8.14247"
                           zFract="0.94788447"/>
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                           id="a42"
                           x3="2.70865"
                           xFract="0.31532044"
                           y3="5.85651"
                           yFract="0.68177038"
                           z3="1.79821"
                           zFract="0.20933394"/>
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                           x3="0.52979"
                           xFract="0.06167412"
                           y3="7.30753"
                           yFract="0.8506871"
                           z3="4.37438"
                           zFract="0.50923207"/>
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                           id="a44"
                           x3="1.56924"
                           xFract="0.18267899"
                           y3="3.03036"
                           yFract="0.35277148"
                           z3="6.6042"
                           zFract="0.76881076"/>
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                           x3="0.46923"
                           xFract="0.05462419"
                           y3="0.02131"
                           yFract="0.00248075"
                           z3="8.55988"
                           zFract="0.99647617"/>
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                           x3="1.51641"
                           xFract="0.17652893"
                           y3="1.94368"
                           yFract="0.22626845"
                           z3="1.1821"
                           zFract="0.1376111"/>
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                           x3="7.37764"
                           xFract="0.85884877"
                           y3="1.72511"
                           yFract="0.20082419"
                           z3="4.80344"
                           zFract="0.55917997"/>
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                           id="a48"
                           x3="5.05926"
                           xFract="0.58896059"
                           y3="4.19801"
                           yFract="0.48870041"
                           z3="4.75193"
                           zFract="0.55318357"/>
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                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
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                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a24" order="S"/>
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                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1O1OO0O5O3O3O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1;s1s12s17;;;s13;s19;s15;s24;s11;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s16;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.56374"
                           xFract="0.18203872"
                           y3="2.72602"
                           yFract="0.31734253"
                           z3="2.88214"
                           zFract="0.33551683"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.52632"
                           xFract="0.64333217"
                           y3="5.25655"
                           yFract="0.6119276"
                           z3="3.10155"
                           zFract="0.36105888"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2499"
                           xFract="0.84397825"
                           y3="5.34632"
                           yFract="0.62237794"
                           z3="0.99376"
                           zFract="0.11568599"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.13454"
                           xFract="0.83054892"
                           y3="2.99089"
                           yFract="0.34817668"
                           z3="3.31599"
                           zFract="0.38602235"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.13305"
                           xFract="0.71396306"
                           y3="3.16612"
                           yFract="0.36857562"
                           z3="1.11527"
                           zFract="0.12983126"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.81386"
                           xFract="0.90963019"
                           y3="1.31777"
                           yFract="0.15340477"
                           z3="1.12345"
                           zFract="0.13078351"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.89798"
                           xFract="0.686598"
                           y3="0.37649"
                           yFract="0.0438281"
                           z3="4.12931"
                           zFract="0.48070288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.85143"
                           xFract="0.681179"
                           y3="8.16023"
                           yFract="0.94995195"
                           z3="1.47968"
                           zFract="0.1722531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04642"
                           xFract="0.93670305"
                           y3="6.74256"
                           yFract="0.78491758"
                           z3="2.94081"
                           zFract="0.34234675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11345"
                           xFract="0.36244418"
                           y3="7.96277"
                           yFract="0.92696516"
                           z3="8.25972"
                           zFract="0.96153382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94625"
                           xFract="0.22656763"
                           y3="7.53888"
                           yFract="0.87761911"
                           z3="5.71968"
                           zFract="0.66584167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.14442"
                           xFract="0.36604948"
                           y3="4.46865"
                           yFract="0.52020627"
                           z3="4.09706"
                           zFract="0.47694858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12603"
                           xFract="0.01467145"
                           y3="5.44367"
                           yFract="0.63371068"
                           z3="7.64009"
                           zFract="0.8894012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12496"
                           xFract="0.82943369"
                           y3="2.31153"
                           yFract="0.26909075"
                           z3="6.61105"
                           zFract="0.76960819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.22017"
                           xFract="0.49128011"
                           y3="3.14233"
                           yFract="0.36580617"
                           z3="5.96033"
                           zFract="0.69385631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08295"
                           xFract="0.35889361"
                           y3="7.33493"
                           yFract="0.8538768"
                           z3="3.16632"
                           zFract="0.36859891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29491"
                           xFract="0.15074358"
                           y3="6.92802"
                           yFract="0.80650743"
                           z3="1.21217"
                           zFract="0.14111162"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.26169"
                           xFract="0.37970116"
                           y3="3.95291"
                           yFract="0.46016774"
                           z3="1.37256"
                           zFract="0.159783"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.28065"
                           xFract="0.14908354"
                           y3="5.16302"
                           yFract="0.60103954"
                           z3="3.23997"
                           zFract="0.37717268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.17704"
                           xFract="0.60267165"
                           y3="6.00125"
                           yFract="0.69861991"
                           z3="7.9018"
                           zFract="0.91986749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.86192"
                           xFract="0.79881257"
                           y3="5.76848"
                           yFract="0.67152259"
                           z3="5.45364"
                           zFract="0.63487132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55981"
                           xFract="0.29799362"
                           y3="4.67243"
                           yFract="0.54392879"
                           z3="7.78457"
                           zFract="0.90622047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32888"
                           xFract="0.03828571"
                           y3="3.88452"
                           yFract="0.45220629"
                           z3="5.34056"
                           zFract="0.6217074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.10807"
                           xFract="0.36181788"
                           y3="0.87157"
                           yFract="0.10146155"
                           z3="5.62113"
                           zFract="0.65436923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1913"
                           xFract="0.13868209"
                           y3="1.24131"
                           yFract="0.14450387"
                           z3="7.14098"
                           zFract="0.83129861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.39419"
                           xFract="0.5115382"
                           y3="7.05706"
                           yFract="0.82152928"
                           z3="5.56195"
                           zFract="0.64747994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.57169"
                           xFract="0.8814386"
                           y3="7.78628"
                           yFract="0.90641953"
                           z3="7.96229"
                           zFract="0.92690928"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76257"
                           xFract="0.5544222"
                           y3="2.92472"
                           yFract="0.34047367"
                           z3="3.11289"
                           zFract="0.36237899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.60526"
                           xFract="0.07045977"
                           y3="3.39113"
                           yFract="0.39476958"
                           z3="0.29413"
                           zFract="0.03424038"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.37882"
                           xFract="0.39333654"
                           y3="1.65719"
                           yFract="0.19291746"
                           z3="1.53383"
                           zFract="0.17855683"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.85746"
                           xFract="0.56546857"
                           y3="1.46288"
                           yFract="0.17029737"
                           z3="7.36533"
                           zFract="0.85741573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.34596"
                           xFract="0.04027403"
                           y3="0.84643"
                           yFract="0.09853495"
                           z3="4.59649"
                           zFract="0.53508843"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.52145"
                           xFract="0.75917764"
                           y3="6.55207"
                           yFract="0.76274219"
                           z3="2.13861"
                           zFract="0.24896072"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.38203"
                           xFract="0.51012262"
                           y3="3.97424"
                           yFract="0.46265081"
                           z3="8.12433"
                           zFract="0.94577274"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1704"
                           xFract="0.48548627"
                           y3="0.00189"
                           yFract="0.00022002"
                           z3="3.95653"
                           zFract="0.46058915"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.88376"
                           xFract="0.91776741"
                           y3="4.77513"
                           yFract="0.55588434"
                           z3="4.07999"
                           zFract="0.47496142"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.54919"
                           xFract="0.52958212"
                           y3="0.22777"
                           yFract="0.02651525"
                           z3="0.33931"
                           zFract="0.03949989"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98395"
                           xFract="0.69660597"
                           y3="1.50744"
                           yFract="0.17548471"
                           z3="2.27233"
                           zFract="0.26452739"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.0246"
                           xFract="0.70133814"
                           y3="6.97389"
                           yFract="0.81184726"
                           z3="6.57635"
                           zFract="0.76556868"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03748"
                           xFract="0.23718793"
                           y3="6.34039"
                           yFract="0.73810001"
                           z3="7.27094"
                           zFract="0.84642757"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51564"
                           xFract="0.87491368"
                           y3="3.90655"
                           yFract="0.45477086"
                           z3="8.15448"
                           zFract="0.94928258"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.7109"
                           xFract="0.31558237"
                           y3="5.85986"
                           yFract="0.68216036"
                           z3="1.79528"
                           zFract="0.20899285"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52881"
                           xFract="0.06156004"
                           y3="7.30057"
                           yFract="0.84987687"
                           z3="4.36741"
                           zFract="0.50842068"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.55878"
                           xFract="0.18146132"
                           y3="3.04178"
                           yFract="0.35410091"
                           z3="6.60912"
                           zFract="0.76938351"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.47891"
                           xFract="0.05575106"
                           y3="0.01303"
                           yFract="0.00151685"
                           z3="8.55644"
                           zFract="0.99607571"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.51447"
                           xFract="0.17630309"
                           y3="1.9460"
                           yFract="0.22653853"
                           z3="1.17754"
                           zFract="0.13708026"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.39303"
                           xFract="0.86064036"
                           y3="1.71308"
                           yFract="0.19942375"
                           z3="4.81117"
                           zFract="0.56007984"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.05701"
                           xFract="0.58869867"
                           y3="4.20013"
                           yFract="0.48894721"
                           z3="4.74581"
                           zFract="0.55247113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O3O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1;s1s12s17;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s7s24;s4s21;;s4s5s6s7s28;s20s21s26;s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.55986"
                           xFract="0.18158704"
                           y3="2.72961"
                           yFract="0.31776045"
                           z3="2.88008"
                           zFract="0.33527702"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.51939"
                           xFract="0.64252543"
                           y3="5.2549"
                           yFract="0.61173552"
                           z3="3.10119"
                           zFract="0.36101697"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25121"
                           xFract="0.84413075"
                           y3="5.34457"
                           yFract="0.62217421"
                           z3="0.99059"
                           zFract="0.11531696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.14261"
                           xFract="0.83148836"
                           y3="2.99577"
                           yFract="0.34874477"
                           z3="3.31819"
                           zFract="0.38627846"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.12611"
                           xFract="0.71315516"
                           y3="3.16002"
                           yFract="0.36786551"
                           z3="1.12238"
                           zFract="0.13065895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.8102"
                           xFract="0.90920412"
                           y3="1.32011"
                           yFract="0.15367717"
                           z3="1.11862"
                           zFract="0.13022124"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.90539"
                           xFract="0.68746062"
                           y3="0.37588"
                           yFract="0.04375709"
                           z3="4.13252"
                           zFract="0.48107657"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.85716"
                           xFract="0.68184605"
                           y3="8.15654"
                           yFract="0.94952239"
                           z3="1.48382"
                           zFract="0.17273505"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04717"
                           xFract="0.93679036"
                           y3="6.74251"
                           yFract="0.78491176"
                           z3="2.94832"
                           zFract="0.343221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11218"
                           xFract="0.36229634"
                           y3="7.96997"
                           yFract="0.92780333"
                           z3="8.25076"
                           zFract="0.96049076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94233"
                           xFract="0.22611129"
                           y3="7.54078"
                           yFract="0.87784029"
                           z3="5.72418"
                           zFract="0.66636553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.14747"
                           xFract="0.36640453"
                           y3="4.4763"
                           yFract="0.52109682"
                           z3="4.10981"
                           zFract="0.47843284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1188"
                           xFract="0.01382979"
                           y3="5.44666"
                           yFract="0.63405876"
                           z3="7.64377"
                           zFract="0.8898296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13413"
                           xFract="0.83050119"
                           y3="2.30224"
                           yFract="0.26800928"
                           z3="6.61328"
                           zFract="0.76986779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.21594"
                           xFract="0.49078769"
                           y3="3.14977"
                           yFract="0.36667228"
                           z3="5.95964"
                           zFract="0.69377599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.08708"
                           xFract="0.35937439"
                           y3="7.33365"
                           yFract="0.85372779"
                           z3="3.16461"
                           zFract="0.36839984"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29507"
                           xFract="0.15076221"
                           y3="6.93052"
                           yFract="0.80679846"
                           z3="1.20939"
                           zFract="0.14078799"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2600"
                           xFract="0.37950442"
                           y3="3.95917"
                           yFract="0.46089648"
                           z3="1.3650"
                           zFract="0.15890292"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27926"
                           xFract="0.14892173"
                           y3="5.15626"
                           yFract="0.6002526"
                           z3="3.23963"
                           zFract="0.3771331"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.1785"
                           xFract="0.60284161"
                           y3="5.99865"
                           yFract="0.69831724"
                           z3="7.89339"
                           zFract="0.91888847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.86641"
                           xFract="0.79933526"
                           y3="5.7659"
                           yFract="0.67122225"
                           z3="5.45888"
                           zFract="0.63548132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55828"
                           xFract="0.29781551"
                           y3="4.67745"
                           yFract="0.54451318"
                           z3="7.7888"
                           zFract="0.90671289"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32846"
                           xFract="0.03823682"
                           y3="3.88627"
                           yFract="0.45241001"
                           z3="5.33765"
                           zFract="0.62136864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.10197"
                           xFract="0.36110777"
                           y3="0.87243"
                           yFract="0.10156167"
                           z3="5.61721"
                           zFract="0.65391289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18791"
                           xFract="0.13828745"
                           y3="1.23983"
                           yFract="0.14433158"
                           z3="7.13419"
                           zFract="0.83050817"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.38687"
                           xFract="0.51068606"
                           y3="7.04066"
                           yFract="0.81962012"
                           z3="5.56165"
                           zFract="0.64744502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.56736"
                           xFract="0.88093453"
                           y3="7.79075"
                           yFract="0.9069399"
                           z3="7.96161"
                           zFract="0.92683012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.76727"
                           xFract="0.55496934"
                           y3="2.92536"
                           yFract="0.34054818"
                           z3="3.10644"
                           zFract="0.36162813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.61318"
                           xFract="0.07138175"
                           y3="3.38934"
                           yFract="0.3945612"
                           z3="0.29327"
                           zFract="0.03414026"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.37575"
                           xFract="0.39297916"
                           y3="1.65631"
                           yFract="0.19281502"
                           z3="1.53294"
                           zFract="0.17845322"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8612"
                           xFract="0.56590395"
                           y3="1.46395"
                           yFract="0.17042193"
                           z3="7.36327"
                           zFract="0.85717592"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.35009"
                           xFract="0.04075482"
                           y3="0.83552"
                           yFract="0.09726489"
                           z3="4.60203"
                           zFract="0.53573335"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.52072"
                           xFract="0.75909266"
                           y3="6.5475"
                           yFract="0.76221018"
                           z3="2.13212"
                           zFract="0.2482052"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.37958"
                           xFract="0.50983741"
                           y3="3.97969"
                           yFract="0.46328526"
                           z3="8.12856"
                           zFract="0.94626517"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.17121"
                           xFract="0.48558056"
                           y3="0.00827"
                           yFract="0.00096273"
                           z3="3.96523"
                           zFract="0.46160194"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.87243"
                           xFract="0.91644846"
                           y3="4.77979"
                           yFract="0.55642682"
                           z3="4.07699"
                           zFract="0.47461219"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.55438"
                           xFract="0.5301863"
                           y3="0.22523"
                           yFract="0.02621956"
                           z3="0.35571"
                           zFract="0.04140905"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98597"
                           xFract="0.69684113"
                           y3="1.5097"
                           yFract="0.1757478"
                           z3="2.27366"
                           zFract="0.26468221"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02612"
                           xFract="0.70151509"
                           y3="6.98794"
                           yFract="0.81348286"
                           z3="6.56948"
                           zFract="0.76476893"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.0411"
                           xFract="0.23760935"
                           y3="6.34619"
                           yFract="0.7387752"
                           z3="7.26877"
                           zFract="0.84617495"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.51054"
                           xFract="0.87431998"
                           y3="3.91041"
                           yFract="0.45522021"
                           z3="8.16659"
                           zFract="0.95069233"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71294"
                           xFract="0.31581985"
                           y3="5.86348"
                           yFract="0.68258177"
                           z3="1.79313"
                           zFract="0.20874256"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.52819"
                           xFract="0.06148786"
                           y3="7.29421"
                           yFract="0.84913648"
                           z3="4.36039"
                           zFract="0.50760346"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.54816"
                           xFract="0.18022502"
                           y3="3.05346"
                           yFract="0.3554606"
                           z3="6.6138"
                           zFract="0.76992832"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.48871"
                           xFract="0.0568919"
                           y3="0.00463"
                           yFract="0.00053899"
                           z3="8.55327"
                           zFract="0.99570668"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.51257"
                           xFract="0.1760819"
                           y3="1.94855"
                           yFract="0.22683538"
                           z3="1.17323"
                           zFract="0.13657852"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.40747"
                           xFract="0.86232135"
                           y3="1.70095"
                           yFract="0.19801167"
                           z3="4.81915"
                           zFract="0.56100881"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.05466"
                           xFract="0.5884251"
                           y3="4.20274"
                           yFract="0.48925105"
                           z3="4.73888"
                           zFract="0.55166439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O1OOO0O5O3O4O0O4O1OO1O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1;;;s12;;s16;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;;s2s3s8s9;s22;s7s24;s4s21;;s4s5s6s7s28;s20s21s26;s10s11s13s22;;s16s17s18s19;s11;s23s25;s25;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.55594"
                           xFract="0.18113071"
                           y3="2.73327"
                           yFract="0.31818652"
                           z3="2.87812"
                           zFract="0.33504885"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.51239"
                           xFract="0.64171054"
                           y3="5.25324"
                           yFract="0.61154227"
                           z3="3.1009"
                           zFract="0.36098321"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25255"
                           xFract="0.84428674"
                           y3="5.34266"
                           yFract="0.62195187"
                           z3="0.9872"
                           zFract="0.11492232"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.15088"
                           xFract="0.8324511"
                           y3="3.00075"
                           yFract="0.34932451"
                           z3="3.32042"
                           zFract="0.38653806"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.11906"
                           xFract="0.71233445"
                           y3="3.1539"
                           yFract="0.36715306"
                           z3="1.12933"
                           zFract="0.13146801"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.8066"
                           xFract="0.90878503"
                           y3="1.32237"
                           yFract="0.15394026"
                           z3="1.11375"
                           zFract="0.12965431"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.91307"
                           xFract="0.68835466"
                           y3="0.37542"
                           yFract="0.04370354"
                           z3="4.13587"
                           zFract="0.48146655"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.86292"
                           xFract="0.68251658"
                           y3="8.15284"
                           yFract="0.94909166"
                           z3="1.48796"
                           zFract="0.17321699"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04821"
                           xFract="0.93691143"
                           y3="6.74269"
                           yFract="0.78493272"
                           z3="2.95615"
                           zFract="0.34413251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.11078"
                           xFract="0.36213336"
                           y3="7.97704"
                           yFract="0.92862636"
                           z3="8.24157"
                           zFract="0.95942093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93818"
                           xFract="0.22562818"
                           y3="7.54246"
                           yFract="0.87803586"
                           z3="5.72869"
                           zFract="0.66689055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.15074"
                           xFract="0.3667852"
                           y3="4.48393"
                           yFract="0.52198505"
                           z3="4.12276"
                           zFract="0.47994038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11161"
                           xFract="0.01299279"
                           y3="5.44975"
                           yFract="0.63441847"
                           z3="7.64735"
                           zFract="0.89024636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14336"
                           xFract="0.83157567"
                           y3="2.29297"
                           yFract="0.26693014"
                           z3="6.61559"
                           zFract="0.7701367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.21162"
                           xFract="0.49028479"
                           y3="3.15726"
                           yFract="0.36754421"
                           z3="5.95912"
                           zFract="0.69371545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09129"
                           xFract="0.35986448"
                           y3="7.33221"
                           yFract="0.85356016"
                           z3="3.16282"
                           zFract="0.36819146"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29513"
                           xFract="0.15076919"
                           y3="6.93315"
                           yFract="0.80710462"
                           z3="1.20643"
                           zFract="0.14044341"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25838"
                           xFract="0.37931583"
                           y3="3.96562"
                           yFract="0.46164734"
                           z3="1.35746"
                           zFract="0.15802518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27767"
                           xFract="0.14873663"
                           y3="5.14954"
                           yFract="0.5994703"
                           z3="3.23916"
                           zFract="0.37707839"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.1799"
                           xFract="0.60300459"
                           y3="5.99581"
                           yFract="0.69798663"
                           z3="7.88496"
                           zFract="0.91790711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.87104"
                           xFract="0.79987425"
                           y3="5.76325"
                           yFract="0.67091376"
                           z3="5.4641"
                           zFract="0.63608899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55683"
                           xFract="0.29764671"
                           y3="4.68237"
                           yFract="0.54508592"
                           z3="7.79294"
                           zFract="0.90719484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32824"
                           xFract="0.03821121"
                           y3="3.88797"
                           yFract="0.45260791"
                           z3="5.33477"
                           zFract="0.62103337"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.09597"
                           xFract="0.36040929"
                           y3="0.87341"
                           yFract="0.10167575"
                           z3="5.61316"
                           zFract="0.65344142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18449"
                           xFract="0.13788932"
                           y3="1.23835"
                           yFract="0.14415929"
                           z3="7.12743"
                           zFract="0.82972122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37948"
                           xFract="0.50982577"
                           y3="7.02424"
                           yFract="0.81770863"
                           z3="5.56127"
                           zFract="0.64740078"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.56283"
                           xFract="0.88040718"
                           y3="7.79517"
                           yFract="0.90745444"
                           z3="7.96077"
                           zFract="0.92673233"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.77188"
                           xFract="0.555506"
                           y3="2.92595"
                           yFract="0.34061686"
                           z3="3.10004"
                           zFract="0.36088309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62114"
                           xFract="0.0723084"
                           y3="3.38743"
                           yFract="0.39433885"
                           z3="0.29248"
                           zFract="0.0340483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.37273"
                           xFract="0.39262759"
                           y3="1.6552"
                           yFract="0.1926858"
                           z3="1.53192"
                           zFract="0.17833448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.86497"
                           xFract="0.56634283"
                           y3="1.46488"
                           yFract="0.17053019"
                           z3="7.36135"
                           zFract="0.85695241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.35449"
                           xFract="0.04126703"
                           y3="0.82422"
                           yFract="0.09594943"
                           z3="4.60759"
                           zFract="0.53638061"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51869"
                           xFract="0.75885634"
                           y3="6.54284"
                           yFract="0.7616677"
                           z3="2.12534"
                           zFract="0.24741593"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.37707"
                           xFract="0.50954522"
                           y3="3.98541"
                           yFract="0.46395114"
                           z3="8.13301"
                           zFract="0.9467832"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.17103"
                           xFract="0.48555961"
                           y3="0.01454"
                           yFract="0.00169264"
                           z3="3.97443"
                           zFract="0.46267293"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.86105"
                           xFract="0.91512369"
                           y3="4.78415"
                           yFract="0.55693438"
                           z3="4.07414"
                           zFract="0.47428041"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.55931"
                           xFract="0.53076021"
                           y3="0.22364"
                           yFract="0.02603447"
                           z3="0.37198"
                           zFract="0.04330308"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.98853"
                           xFract="0.69713914"
                           y3="1.51215"
                           yFract="0.17603301"
                           z3="2.27489"
                           zFract="0.2648254"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.02818"
                           xFract="0.70175489"
                           y3="7.00246"
                           yFract="0.81517317"
                           z3="6.56299"
                           zFract="0.76401341"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04422"
                           xFract="0.23797255"
                           y3="6.35288"
                           yFract="0.739554"
                           z3="7.26662"
                           zFract="0.84592467"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.50523"
                           xFract="0.87370183"
                           y3="3.91456"
                           yFract="0.45570332"
                           z3="8.17881"
                           zFract="0.95211489"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71475"
                           xFract="0.31603056"
                           y3="5.86738"
                           yFract="0.68303578"
                           z3="1.79176"
                           zFract="0.20858308"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.5280"
                           xFract="0.06146575"
                           y3="7.28847"
                           yFract="0.84846828"
                           z3="4.35339"
                           zFract="0.50678857"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.53738"
                           xFract="0.17897009"
                           y3="3.06535"
                           yFract="0.35684475"
                           z3="6.61826"
                           zFract="0.77044752"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.49857"
                           xFract="0.05803973"
                           y3="8.58626"
                           yFract="0.99954712"
                           z3="8.55036"
                           zFract="0.99536792"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.51073"
                           xFract="0.1758677"
                           y3="1.95131"
                           yFract="0.22715668"
                           z3="1.16919"
                           zFract="0.13610821"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.42084"
                           xFract="0.86387779"
                           y3="1.68882"
                           yFract="0.19659959"
                           z3="4.82735"
                           zFract="0.56196339"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0522"
                           xFract="0.58813872"
                           y3="4.20581"
                           yFract="0.48960843"
                           z3="4.73117"
                           zFract="0.55076685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO0O4O3O4O0O4O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1s2;;;s12;;s16;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;;s4s5s6s28;s20s21s26;s10s11s13s22;;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.55199"
                           xFract="0.18067088"
                           y3="2.73699"
                           yFract="0.31861957"
                           z3="2.87625"
                           zFract="0.33483116"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.50533"
                           xFract="0.64088867"
                           y3="5.25159"
                           yFract="0.61135019"
                           z3="3.10068"
                           zFract="0.3609576"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2539"
                           xFract="0.8444439"
                           y3="5.34058"
                           yFract="0.62170973"
                           z3="0.98361"
                           zFract="0.1145044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.15933"
                           xFract="0.83343478"
                           y3="3.00582"
                           yFract="0.34991472"
                           z3="3.32268"
                           zFract="0.38680115"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.11192"
                           xFract="0.71150327"
                           y3="3.14779"
                           yFract="0.36644179"
                           z3="1.1361"
                           zFract="0.13225613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.80306"
                           xFract="0.90837293"
                           y3="1.32454"
                           yFract="0.15419288"
                           z3="1.10883"
                           zFract="0.12908156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.92101"
                           xFract="0.68927898"
                           y3="0.37511"
                           yFract="0.04366745"
                           z3="4.13936"
                           zFract="0.48187283"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.86872"
                           xFract="0.68319177"
                           y3="8.14914"
                           yFract="0.94866094"
                           z3="1.49212"
                           zFract="0.17370127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04948"
                           xFract="0.93705928"
                           y3="6.74309"
                           yFract="0.78497928"
                           z3="2.96426"
                           zFract="0.34507662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10927"
                           xFract="0.36195758"
                           y3="7.98398"
                           yFract="0.92943426"
                           z3="8.23216"
                           zFract="0.95832549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9338"
                           xFract="0.2251183"
                           y3="7.5439"
                           yFract="0.8782035"
                           z3="5.7332"
                           zFract="0.66741557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.1542"
                           xFract="0.36718799"
                           y3="4.49156"
                           yFract="0.52287327"
                           z3="4.13588"
                           zFract="0.48146771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1045"
                           xFract="0.0121651"
                           y3="5.45296"
                           yFract="0.63479215"
                           z3="7.65085"
                           zFract="0.8906538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15264"
                           xFract="0.83265598"
                           y3="2.28372"
                           yFract="0.26585332"
                           z3="6.6180"
                           zFract="0.77041726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.20722"
                           xFract="0.48977257"
                           y3="3.16478"
                           yFract="0.36841963"
                           z3="5.95877"
                           zFract="0.69367471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09557"
                           xFract="0.36036273"
                           y3="7.33063"
                           yFract="0.85337622"
                           z3="3.16097"
                           zFract="0.3679761"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29509"
                           xFract="0.15076453"
                           y3="6.9359"
                           yFract="0.80742476"
                           z3="1.20328"
                           zFract="0.14007671"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25682"
                           xFract="0.37913423"
                           y3="3.97222"
                           yFract="0.46241566"
                           z3="1.34994"
                           zFract="0.15714975"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27588"
                           xFract="0.14852825"
                           y3="5.14288"
                           yFract="0.598695"
                           z3="3.23855"
                           zFract="0.37700737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18125"
                           xFract="0.60316174"
                           y3="5.99272"
                           yFract="0.69762691"
                           z3="7.87648"
                           zFract="0.91691993"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.87579"
                           xFract="0.80042721"
                           y3="5.76053"
                           yFract="0.67059712"
                           z3="5.4693"
                           zFract="0.63669433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55547"
                           xFract="0.29748839"
                           y3="4.68719"
                           yFract="0.54564703"
                           z3="7.79697"
                           zFract="0.90766398"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32822"
                           xFract="0.03820888"
                           y3="3.88964"
                           yFract="0.45280232"
                           z3="5.3319"
                           zFract="0.62069927"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.09006"
                           xFract="0.3597213"
                           y3="0.87451"
                           yFract="0.10180381"
                           z3="5.60898"
                           zFract="0.65295482"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.18104"
                           xFract="0.1374877"
                           y3="1.23687"
                           yFract="0.143987"
                           z3="7.1207"
                           zFract="0.82893777"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.37202"
                           xFract="0.50895734"
                           y3="7.00782"
                           yFract="0.81579714"
                           z3="5.56082"
                           zFract="0.6473484"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.5581"
                           xFract="0.87985655"
                           y3="7.79953"
                           yFract="0.907962"
                           z3="7.95976"
                           zFract="0.92661476"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.77639"
                           xFract="0.55603102"
                           y3="2.92648"
                           yFract="0.34067856"
                           z3="3.09371"
                           zFract="0.3601462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.62912"
                           xFract="0.07323737"
                           y3="3.3854"
                           yFract="0.39410254"
                           z3="0.29175"
                           zFract="0.03396332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.36977"
                           xFract="0.39228301"
                           y3="1.65386"
                           yFract="0.19252981"
                           z3="1.53075"
                           zFract="0.17819828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.86878"
                           xFract="0.56678636"
                           y3="1.46567"
                           yFract="0.17062216"
                           z3="7.35958"
                           zFract="0.85674636"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.35917"
                           xFract="0.04181184"
                           y3="0.81254"
                           yFract="0.09458973"
                           z3="4.61313"
                           zFract="0.53702553"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51547"
                           xFract="0.75848149"
                           y3="6.53807"
                           yFract="0.76111241"
                           z3="2.11837"
                           zFract="0.24660453"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.37454"
                           xFract="0.5092507"
                           y3="3.99142"
                           yFract="0.46465078"
                           z3="8.13767"
                           zFract="0.94732569"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16988"
                           xFract="0.48542573"
                           y3="0.02068"
                           yFract="0.00240741"
                           z3="3.9841"
                           zFract="0.46379864"/>
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                           id="a36"
                           x3="7.84967"
                           xFract="0.91379892"
                           y3="4.78817"
                           yFract="0.55740236"
                           z3="4.07146"
                           zFract="0.47396843"/>
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                           id="a37"
                           x3="4.56387"
                           xFract="0.53129106"
                           y3="0.2230"
                           yFract="0.02595996"
                           z3="0.38801"
                           zFract="0.04516917"/>
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                           yFract="0.74043291"
                           z3="7.26451"
                           zFract="0.84567904"/>
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                           x3="7.49975"
                           xFract="0.87306389"
                           y3="3.91898"
                           yFract="0.45621786"
                           z3="8.19111"
                           zFract="0.95354676"/>
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                           x3="2.71632"
                           xFract="0.31621333"
                           y3="5.87157"
                           yFract="0.68352355"
                           z3="1.79119"
                           zFract="0.20851672"/>
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                           x3="0.52831"
                           xFract="0.06150183"
                           y3="7.28338"
                           yFract="0.84787574"
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                           y3="3.07742"
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                           z3="6.6225"
                           zFract="0.77094111"/>
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                           xFract="0.05918756"
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                           zFract="0.13567632"/>
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                           z3="4.8357"
                           zFract="0.56293544"/>
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                           x3="5.04964"
                           xFract="0.58784071"
                           y3="4.20932"
                           yFract="0.49001704"
                           z3="4.72274"
                           zFract="0.54978549"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a13 a40" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO0O4O3O4O0O4O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s1s2;;;s12;;s16;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;;s4s5s6s28;s20s21s26;s10s11s13s22;;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.5480"
                           xFract="0.18020639"
                           y3="2.74075"
                           yFract="0.31905728"
                           z3="2.87447"
                           zFract="0.33462395"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.49823"
                           xFract="0.64006214"
                           y3="5.24995"
                           yFract="0.61115927"
                           z3="3.10052"
                           zFract="0.36093897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25526"
                           xFract="0.84460222"
                           y3="5.33834"
                           yFract="0.62144897"
                           z3="0.97982"
                           zFract="0.1140632"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.16797"
                           xFract="0.83444058"
                           y3="3.01095"
                           yFract="0.35051191"
                           z3="3.32497"
                           zFract="0.38706773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.10471"
                           xFract="0.71066394"
                           y3="3.14171"
                           yFract="0.365734"
                           z3="1.14266"
                           zFract="0.13301979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.79961"
                           xFract="0.90797131"
                           y3="1.32661"
                           yFract="0.15443385"
                           z3="1.10388"
                           zFract="0.12850532"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.92918"
                           xFract="0.69023007"
                           y3="0.37494"
                           yFract="0.04364766"
                           z3="4.14299"
                           zFract="0.4822954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.87455"
                           xFract="0.68387046"
                           y3="8.14544"
                           yFract="0.94823021"
                           z3="1.49628"
                           zFract="0.17418554"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05095"
                           xFract="0.9372304"
                           y3="6.7437"
                           yFract="0.78505029"
                           z3="2.97259"
                           zFract="0.34604633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10766"
                           xFract="0.36177016"
                           y3="7.99078"
                           yFract="0.93022587"
                           z3="8.22256"
                           zFract="0.95720793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92918"
                           xFract="0.22458047"
                           y3="7.54512"
                           yFract="0.87834552"
                           z3="5.73769"
                           zFract="0.66793826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.15783"
                           xFract="0.36761057"
                           y3="4.49917"
                           yFract="0.52375917"
                           z3="4.14916"
                           zFract="0.48301367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09745"
                           xFract="0.01134439"
                           y3="5.45628"
                           yFract="0.63517864"
                           z3="7.65425"
                           zFract="0.8910496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16196"
                           xFract="0.83374094"
                           y3="2.27451"
                           yFract="0.26478117"
                           z3="6.62049"
                           zFract="0.77070712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.20274"
                           xFract="0.48925105"
                           y3="3.17232"
                           yFract="0.36929738"
                           z3="5.95859"
                           zFract="0.69365376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.09994"
                           xFract="0.36087145"
                           y3="7.32891"
                           yFract="0.85317599"
                           z3="3.15906"
                           zFract="0.36775375"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29496"
                           xFract="0.1507494"
                           y3="6.93878"
                           yFract="0.80776003"
                           z3="1.19995"
                           zFract="0.13968906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25534"
                           xFract="0.37896194"
                           y3="3.97897"
                           yFract="0.46320144"
                           z3="1.34247"
                           zFract="0.15628015"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27391"
                           xFract="0.14829892"
                           y3="5.13628"
                           yFract="0.59792668"
                           z3="3.23782"
                           zFract="0.37692239"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18254"
                           xFract="0.60331191"
                           y3="5.9894"
                           yFract="0.69724042"
                           z3="7.86797"
                           zFract="0.91592926"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.88065"
                           xFract="0.80099297"
                           y3="5.75776"
                           yFract="0.67027465"
                           z3="5.47449"
                           zFract="0.63729851"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55418"
                           xFract="0.29733822"
                           y3="4.69193"
                           yFract="0.54619883"
                           z3="7.80087"
                           zFract="0.90811799"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32837"
                           xFract="0.03822634"
                           y3="3.89128"
                           yFract="0.45299324"
                           z3="5.32906"
                           zFract="0.62036866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.08428"
                           xFract="0.35904843"
                           y3="0.87574"
                           yFract="0.10194699"
                           z3="5.60469"
                           zFract="0.65245541"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17757"
                           xFract="0.13708375"
                           y3="1.23541"
                           yFract="0.14381704"
                           z3="7.1140"
                           zFract="0.82815781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.36451"
                           xFract="0.50808308"
                           y3="6.99142"
                           yFract="0.81388797"
                           z3="5.56029"
                           zFract="0.6472867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.55321"
                           xFract="0.8792873"
                           y3="7.80383"
                           yFract="0.90846257"
                           z3="7.95859"
                           zFract="0.92647855"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78078"
                           xFract="0.55654207"
                           y3="2.92695"
                           yFract="0.34073327"
                           z3="3.08746"
                           zFract="0.35941863"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.63709"
                           xFract="0.07416518"
                           y3="3.38328"
                           yFract="0.39385574"
                           z3="0.29107"
                           zFract="0.03388416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.36686"
                           xFract="0.39194425"
                           y3="1.65229"
                           yFract="0.19234704"
                           z3="1.52944"
                           zFract="0.17804578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8726"
                           xFract="0.56723105"
                           y3="1.46633"
                           yFract="0.17069899"
                           z3="7.35796"
                           zFract="0.85655777"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.36414"
                           xFract="0.04239041"
                           y3="0.80048"
                           yFract="0.0931858"
                           z3="4.61866"
                           zFract="0.53766929"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.51121"
                           xFract="0.75798558"
                           y3="6.53319"
                           yFract="0.76054432"
                           z3="2.1113"
                           zFract="0.2457815"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.37199"
                           xFract="0.50895384"
                           y3="3.99772"
                           yFract="0.46538418"
                           z3="8.14252"
                           zFract="0.94789029"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16779"
                           xFract="0.48518243"
                           y3="0.02666"
                           yFract="0.00310355"
                           z3="3.99423"
                           zFract="0.4649779"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.83835"
                           xFract="0.91248113"
                           y3="4.79181"
                           yFract="0.5578261"
                           z3="4.06899"
                           zFract="0.47368089"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.56794"
                           xFract="0.53176485"
                           y3="0.22329"
                           yFract="0.02599372"
                           z3="0.4037"
                           zFract="0.04699569"/>
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                           id="a38"
                           x3="5.9953"
                           xFract="0.69792726"
                           y3="1.51756"
                           yFract="0.1766628"
                           z3="2.27718"
                           zFract="0.26509199"/>
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                           id="a39"
                           x3="6.03386"
                           xFract="0.70241612"
                           y3="7.03259"
                           yFract="0.81868067"
                           z3="6.55131"
                           zFract="0.76265371"/>
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                           id="a40"
                           x3="2.04904"
                           xFract="0.23853366"
                           y3="6.36878"
                           yFract="0.74140496"
                           z3="7.26244"
                           zFract="0.84543806"/>
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                           x3="7.49415"
                           xFract="0.87241198"
                           y3="3.92363"
                           yFract="0.45675918"
                           z3="8.20348"
                           zFract="0.95498679"/>
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                           id="a42"
                           x3="2.71763"
                           xFract="0.31636583"
                           y3="5.87605"
                           yFract="0.68404508"
                           z3="1.79142"
                           zFract="0.2085435"/>
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                           id="a43"
                           x3="0.52917"
                           xFract="0.06160195"
                           y3="7.27897"
                           yFract="0.84736236"
                           z3="4.33983"
                           zFract="0.50521002"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.51543"
                           xFract="0.17641484"
                           y3="3.0896"
                           yFract="0.35966775"
                           z3="6.62653"
                           zFract="0.77141025"/>
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                           x3="0.51824"
                           xFract="0.06032956"
                           y3="8.56888"
                           yFract="0.99752388"
                           z3="8.54536"
                           zFract="0.99478586"/>
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                           x3="1.50732"
                           xFract="0.17547074"
                           y3="1.95728"
                           yFract="0.22785166"
                           z3="1.16212"
                           zFract="0.13528518"/>
                     <atom elementType="O"
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                           x3="7.44398"
                           xFract="0.86657157"
                           y3="1.66493"
                           yFract="0.1938185"
                           z3="4.84415"
                           zFract="0.56391912"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.04699"
                           xFract="0.58753221"
                           y3="4.21322"
                           yFract="0.49047105"
                           z3="4.71365"
                           zFract="0.5487273"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O0O4O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s26;s10s11s22;;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.5440"
                           xFract="0.17974074"
                           y3="2.74456"
                           yFract="0.31950081"
                           z3="2.87277"
                           zFract="0.33442605"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.4911"
                           xFract="0.63923212"
                           y3="5.24836"
                           yFract="0.61097418"
                           z3="3.1004"
                           zFract="0.360925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25662"
                           xFract="0.84476054"
                           y3="5.33595"
                           yFract="0.62117074"
                           z3="0.97585"
                           zFract="0.11360104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.17676"
                           xFract="0.83546385"
                           y3="3.01615"
                           yFract="0.35111726"
                           z3="3.32729"
                           zFract="0.38733781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.09743"
                           xFract="0.70981645"
                           y3="3.13566"
                           yFract="0.3650297"
                           z3="1.1490"
                           zFract="0.13375785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.79623"
                           xFract="0.90757784"
                           y3="1.32858"
                           yFract="0.15466318"
                           z3="1.0989"
                           zFract="0.12792559"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.93755"
                           xFract="0.69120444"
                           y3="0.37492"
                           yFract="0.04364534"
                           z3="4.14673"
                           zFract="0.48273079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.88039"
                           xFract="0.68455031"
                           y3="8.14177"
                           yFract="0.94780298"
                           z3="1.50045"
                           zFract="0.17467098"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05256"
                           xFract="0.93741783"
                           y3="6.74452"
                           yFract="0.78514575"
                           z3="2.98111"
                           zFract="0.34703817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10598"
                           xFract="0.36157458"
                           y3="7.99746"
                           yFract="0.9310035"
                           z3="8.21278"
                           zFract="0.95606942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92434"
                           xFract="0.22401704"
                           y3="7.5461"
                           yFract="0.8784596"
                           z3="5.74217"
                           zFract="0.66845978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.16161"
                           xFract="0.3680506"
                           y3="4.50675"
                           yFract="0.52464158"
                           z3="4.16255"
                           zFract="0.48457243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09051"
                           xFract="0.01053649"
                           y3="5.4597"
                           yFract="0.63557677"
                           z3="7.65754"
                           zFract="0.8914326"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1713"
                           xFract="0.83482824"
                           y3="2.26534"
                           yFract="0.26371366"
                           z3="6.62308"
                           zFract="0.77100863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.1982"
                           xFract="0.48872253"
                           y3="3.17987"
                           yFract="0.37017629"
                           z3="5.95859"
                           zFract="0.69365376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10438"
                           xFract="0.36138832"
                           y3="7.32707"
                           yFract="0.8529618"
                           z3="3.15709"
                           zFract="0.36752442"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29473"
                           xFract="0.15072263"
                           y3="6.94178"
                           yFract="0.80810926"
                           z3="1.19645"
                           zFract="0.13928161"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25393"
                           xFract="0.3787978"
                           y3="3.98585"
                           yFract="0.46400236"
                           z3="1.33506"
                           zFract="0.15541754"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.27177"
                           xFract="0.1480498"
                           y3="5.12976"
                           yFract="0.59716767"
                           z3="3.23696"
                           zFract="0.37682228"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18379"
                           xFract="0.60345743"
                           y3="5.98587"
                           yFract="0.69682949"
                           z3="7.85942"
                           zFract="0.91493394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.88559"
                           xFract="0.80156805"
                           y3="5.75496"
                           yFract="0.6699487"
                           z3="5.47966"
                           zFract="0.63790037"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55297"
                           xFract="0.29719736"
                           y3="4.69657"
                           yFract="0.54673898"
                           z3="7.80463"
                           zFract="0.9085557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3287"
                           xFract="0.03826476"
                           y3="3.8929"
                           yFract="0.45318183"
                           z3="5.32623"
                           zFract="0.62003921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.07862"
                           xFract="0.35838954"
                           y3="0.87709"
                           yFract="0.10210415"
                           z3="5.60028"
                           zFract="0.65194203"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17408"
                           xFract="0.13667747"
                           y3="1.23397"
                           yFract="0.14364941"
                           z3="7.10736"
                           zFract="0.82738483"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.35697"
                           xFract="0.50720533"
                           y3="6.97506"
                           yFract="0.81198347"
                           z3="5.55969"
                           zFract="0.64721685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.54816"
                           xFract="0.87869941"
                           y3="7.80808"
                           yFract="0.90895732"
                           z3="7.95727"
                           zFract="0.92632489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78504"
                           xFract="0.55703799"
                           y3="2.92737"
                           yFract="0.34078216"
                           z3="3.08131"
                           zFract="0.35870269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.64504"
                           xFract="0.07509065"
                           y3="3.38107"
                           yFract="0.39359847"
                           z3="0.29042"
                           zFract="0.03380849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.36401"
                           xFract="0.39161247"
                           y3="1.6505"
                           yFract="0.19213866"
                           z3="1.5280"
                           zFract="0.17787815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.87644"
                           xFract="0.56767808"
                           y3="1.46685"
                           yFract="0.17075953"
                           z3="7.3565"
                           zFract="0.85638781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.3694"
                           xFract="0.04300274"
                           y3="0.78804"
                           yFract="0.09173763"
                           z3="4.62416"
                           zFract="0.53830956"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50603"
                           xFract="0.75738256"
                           y3="6.52816"
                           yFract="0.75995877"
                           z3="2.10424"
                           zFract="0.24495963"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36947"
                           xFract="0.50866048"
                           y3="4.00429"
                           yFract="0.466149"
                           z3="8.14755"
                           zFract="0.94847584"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.1648"
                           xFract="0.48483436"
                           y3="0.03247"
                           yFract="0.00377991"
                           z3="4.00476"
                           zFract="0.46620372"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.82716"
                           xFract="0.91117847"
                           y3="4.79504"
                           yFract="0.55820211"
                           z3="4.06676"
                           zFract="0.47342129"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.57143"
                           xFract="0.53217113"
                           y3="0.2245"
                           yFract="0.02613458"
                           z3="0.41894"
                           zFract="0.04876981"/>
                     <atom elementType="O"
                           id="a38"
                           x3="5.99955"
                           xFract="0.69842201"
                           y3="1.52046"
                           yFract="0.1770004"
                           z3="2.27829"
                           zFract="0.2652212"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.03744"
                           xFract="0.70283287"
                           y3="7.04805"
                           yFract="0.82048041"
                           z3="6.54616"
                           zFract="0.76205419"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05077"
                           xFract="0.23873506"
                           y3="6.37786"
                           yFract="0.74246198"
                           z3="7.26043"
                           zFract="0.84520407"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.4885"
                           xFract="0.87175425"
                           y3="3.92848"
                           yFract="0.45732378"
                           z3="8.21588"
                           zFract="0.9564303"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71867"
                           xFract="0.3164869"
                           y3="5.88082"
                           yFract="0.68460036"
                           z3="1.79245"
                           zFract="0.2086634"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53066"
                           xFract="0.0617754"
                           y3="7.27527"
                           yFract="0.84693163"
                           z3="4.33344"
                           zFract="0.50446615"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.50428"
                           xFract="0.17511684"
                           y3="3.10186"
                           yFract="0.36109496"
                           z3="6.63035"
                           zFract="0.77185495"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.52792"
                           xFract="0.06145643"
                           y3="8.56002"
                           yFract="0.99649246"
                           z3="8.54327"
                           zFract="0.99454256"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.5058"
                           xFract="0.17529379"
                           y3="1.9604"
                           yFract="0.22821487"
                           z3="1.15915"
                           zFract="0.13493943"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.45359"
                           xFract="0.86769029"
                           y3="1.65335"
                           yFract="0.19247044"
                           z3="4.85265"
                           zFract="0.56490863"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.04424"
                           xFract="0.58721208"
                           y3="4.21745"
                           yFract="0.49096347"
                           z3="4.70398"
                           zFract="0.5476016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O0O4O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s26;s10s11s22;;s16s17s18s19;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.53998"
                           xFract="0.17927277"
                           y3="2.7484"
                           yFract="0.31994784"
                           z3="2.87117"
                           zFract="0.33423979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.48396"
                           xFract="0.63840094"
                           y3="5.24681"
                           yFract="0.61079374"
                           z3="3.10032"
                           zFract="0.36091569"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25797"
                           xFract="0.8449177"
                           y3="5.3334"
                           yFract="0.62087389"
                           z3="0.97172"
                           zFract="0.11312026"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.18569"
                           xFract="0.83650341"
                           y3="3.02138"
                           yFract="0.35172609"
                           z3="3.32964"
                           zFract="0.38761138"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.09011"
                           xFract="0.70896431"
                           y3="3.12967"
                           yFract="0.36433239"
                           z3="1.15509"
                           zFract="0.1344668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.79296"
                           xFract="0.90719717"
                           y3="1.33044"
                           yFract="0.15487971"
                           z3="1.0939"
                           zFract="0.12734352"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.94609"
                           xFract="0.6921986"
                           y3="0.37503"
                           yFract="0.04365814"
                           z3="4.1506"
                           zFract="0.4831813"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.88624"
                           xFract="0.68523132"
                           y3="8.13814"
                           yFract="0.9473804"
                           z3="1.50462"
                           zFract="0.17515642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05427"
                           xFract="0.93761689"
                           y3="6.74552"
                           yFract="0.78526217"
                           z3="2.98976"
                           zFract="0.34804513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10425"
                           xFract="0.36137319"
                           y3="8.00402"
                           yFract="0.93176717"
                           z3="8.20285"
                           zFract="0.95491345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91928"
                           xFract="0.22342799"
                           y3="7.54685"
                           yFract="0.87854691"
                           z3="5.74661"
                           zFract="0.66897666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.16553"
                           xFract="0.36850694"
                           y3="4.51431"
                           yFract="0.52552166"
                           z3="4.17604"
                           zFract="0.48614283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08366"
                           xFract="0.00973906"
                           y3="5.46322"
                           yFract="0.63598655"
                           z3="7.66071"
                           zFract="0.89180163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18064"
                           xFract="0.83591553"
                           y3="2.25624"
                           yFract="0.26265431"
                           z3="6.62576"
                           zFract="0.77132062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.19362"
                           xFract="0.48818936"
                           y3="3.1874"
                           yFract="0.37105288"
                           z3="5.95877"
                           zFract="0.69367471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.10891"
                           xFract="0.36191567"
                           y3="7.32512"
                           yFract="0.85273479"
                           z3="3.15508"
                           zFract="0.36729043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29442"
                           xFract="0.15068654"
                           y3="6.9449"
                           yFract="0.80847247"
                           z3="1.19278"
                           zFract="0.13885438"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25261"
                           xFract="0.37864413"
                           y3="3.99283"
                           yFract="0.46481492"
                           z3="1.32775"
                           zFract="0.15456656"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26948"
                           xFract="0.14778321"
                           y3="5.12333"
                           yFract="0.59641914"
                           z3="3.23597"
                           zFract="0.37670703"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.1850"
                           xFract="0.60359829"
                           y3="5.98212"
                           yFract="0.69639294"
                           z3="7.85084"
                           zFract="0.91393512"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.89061"
                           xFract="0.80215244"
                           y3="5.75213"
                           yFract="0.66961925"
                           z3="5.48481"
                           zFract="0.63849989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55182"
                           xFract="0.29706349"
                           y3="4.70114"
                           yFract="0.54727099"
                           z3="7.80824"
                           zFract="0.90897595"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32918"
                           xFract="0.03832063"
                           y3="3.89449"
                           yFract="0.45336692"
                           z3="5.32342"
                           zFract="0.61971209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.07311"
                           xFract="0.35774811"
                           y3="0.87857"
                           yFract="0.10227644"
                           z3="5.59577"
                           zFract="0.65141701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.17059"
                           xFract="0.13627119"
                           y3="1.23256"
                           yFract="0.14348527"
                           z3="7.10079"
                           zFract="0.82662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34939"
                           xFract="0.50632292"
                           y3="6.95875"
                           yFract="0.81008478"
                           z3="5.55902"
                           zFract="0.64713885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.54298"
                           xFract="0.8780964"
                           y3="7.81227"
                           yFract="0.90944509"
                           z3="7.95578"
                           zFract="0.92615144"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.78915"
                           xFract="0.55751644"
                           y3="2.92772"
                           yFract="0.34082291"
                           z3="3.07528"
                           zFract="0.35800072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.65293"
                           xFract="0.07600915"
                           y3="3.3788"
                           yFract="0.39333421"
                           z3="0.28981"
                           zFract="0.03373748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.36122"
                           xFract="0.39128768"
                           y3="1.64849"
                           yFract="0.19190468"
                           z3="1.52642"
                           zFract="0.17769421"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.88029"
                           xFract="0.56812627"
                           y3="1.46723"
                           yFract="0.17080376"
                           z3="7.35519"
                           zFract="0.85623531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.37496"
                           xFract="0.04364999"
                           y3="0.77526"
                           yFract="0.09024988"
                           z3="4.62961"
                           zFract="0.53894401"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.50009"
                           xFract="0.75669107"
                           y3="6.52297"
                           yFract="0.75935459"
                           z3="2.09728"
                           zFract="0.2441494"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36698"
                           xFract="0.50837062"
                           y3="4.01115"
                           yFract="0.46694759"
                           z3="8.15273"
                           zFract="0.94907886"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.16099"
                           xFract="0.48439083"
                           y3="0.03808"
                           yFract="0.00443298"
                           z3="4.01568"
                           zFract="0.46747494"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.81615"
                           xFract="0.90989677"
                           y3="4.79784"
                           yFract="0.55852806"
                           z3="4.06479"
                           zFract="0.47319195"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.57423"
                           xFract="0.53249709"
                           y3="0.22661"
                           yFract="0.02638021"
                           z3="0.43364"
                           zFract="0.05048107"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.0044"
                           xFract="0.69898661"
                           y3="1.52345"
                           yFract="0.17734847"
                           z3="2.27943"
                           zFract="0.26535391"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04148"
                           xFract="0.70330318"
                           y3="7.06366"
                           yFract="0.82229761"
                           z3="6.54149"
                           zFract="0.76151054"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05207"
                           xFract="0.23888639"
                           y3="6.38761"
                           yFract="0.743597"
                           z3="7.25853"
                           zFract="0.84498289"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.48284"
                           xFract="0.87109536"
                           y3="3.93346"
                           yFract="0.45790351"
                           z3="8.22828"
                           zFract="0.95787381"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71942"
                           xFract="0.31657421"
                           y3="5.88587"
                           yFract="0.68518825"
                           z3="1.79427"
                           zFract="0.20887528"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53284"
                           xFract="0.06202918"
                           y3="7.2723"
                           yFract="0.84658589"
                           z3="4.32744"
                           zFract="0.50376767"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.49303"
                           xFract="0.1738072"
                           y3="3.11412"
                           yFract="0.36252218"
                           z3="6.63398"
                           zFract="0.77227753"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.53741"
                           xFract="0.06256119"
                           y3="8.55106"
                           yFract="0.99544941"
                           z3="8.54145"
                           zFract="0.99433068"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50445"
                           xFract="0.17513663"
                           y3="1.96355"
                           yFract="0.22858157"
                           z3="1.15661"
                           zFract="0.13464374"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.46183"
                           xFract="0.86864953"
                           y3="1.64209"
                           yFract="0.19115964"
                           z3="4.86114"
                           zFract="0.56589697"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0414"
                           xFract="0.58688147"
                           y3="4.22198"
                           yFract="0.49149082"
                           z3="4.6938"
                           zFract="0.54641652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s26;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.53596"
                           xFract="0.17880479"
                           y3="2.75226"
                           yFract="0.32039719"
                           z3="2.86966"
                           zFract="0.334064"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.47683"
                           xFract="0.63757092"
                           y3="5.24533"
                           yFract="0.61062145"
                           z3="3.10027"
                           zFract="0.36090987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25931"
                           xFract="0.84507369"
                           y3="5.33072"
                           yFract="0.6205619"
                           z3="0.96746"
                           zFract="0.11262434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.19475"
                           xFract="0.83755811"
                           y3="3.02663"
                           yFract="0.35233726"
                           z3="3.33202"
                           zFract="0.38788844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.08278"
                           xFract="0.70811101"
                           y3="3.12376"
                           yFract="0.3636444"
                           z3="1.16091"
                           zFract="0.13514432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.78978"
                           xFract="0.90682698"
                           y3="1.3322"
                           yFract="0.1550846"
                           z3="1.08887"
                           zFract="0.12675797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.95477"
                           xFract="0.69320906"
                           y3="0.37528"
                           yFract="0.04368725"
                           z3="4.15457"
                           zFract="0.48364346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.89209"
                           xFract="0.68591233"
                           y3="8.13456"
                           yFract="0.94696364"
                           z3="1.50878"
                           zFract="0.1756407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05602"
                           xFract="0.93782061"
                           y3="6.74669"
                           yFract="0.78539837"
                           z3="2.99847"
                           zFract="0.34905909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10248"
                           xFract="0.36116714"
                           y3="8.01045"
                           yFract="0.9325157"
                           z3="8.19281"
                           zFract="0.95374467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91401"
                           xFract="0.2228145"
                           y3="7.54737"
                           yFract="0.87860745"
                           z3="5.75101"
                           zFract="0.66948887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.16954"
                           xFract="0.36897375"
                           y3="4.52184"
                           yFract="0.52639824"
                           z3="4.18958"
                           zFract="0.48771906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07694"
                           xFract="0.00895677"
                           y3="5.46682"
                           yFract="0.63640563"
                           z3="7.66375"
                           zFract="0.89215552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18998"
                           xFract="0.83700282"
                           y3="2.24722"
                           yFract="0.26160427"
                           z3="6.62854"
                           zFract="0.77164424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.18901"
                           xFract="0.4876527"
                           y3="3.19492"
                           yFract="0.3719283"
                           z3="5.95914"
                           zFract="0.69371778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.11352"
                           xFract="0.36245233"
                           y3="7.32306"
                           yFract="0.85249498"
                           z3="3.15304"
                           zFract="0.36705295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29402"
                           xFract="0.15063997"
                           y3="6.94812"
                           yFract="0.80884732"
                           z3="1.18895"
                           zFract="0.13840852"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25137"
                           xFract="0.37849978"
                           y3="3.9999"
                           yFract="0.46563795"
                           z3="1.32055"
                           zFract="0.15372839"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26704"
                           xFract="0.14749917"
                           y3="5.11699"
                           yFract="0.59568108"
                           z3="3.23487"
                           zFract="0.37657898"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18616"
                           xFract="0.60373333"
                           y3="5.97819"
                           yFract="0.69593544"
                           z3="7.84222"
                           zFract="0.91293164"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.89569"
                           xFract="0.80274382"
                           y3="5.74931"
                           yFract="0.66929097"
                           z3="5.48994"
                           zFract="0.63909709"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.55073"
                           xFract="0.2969366"
                           y3="4.70564"
                           yFract="0.54779484"
                           z3="7.81166"
                           zFract="0.90937408"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.32982"
                           xFract="0.03839514"
                           y3="3.89608"
                           yFract="0.45355202"
                           z3="5.32063"
                           zFract="0.6193873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.06776"
                           xFract="0.3571253"
                           y3="0.88017"
                           yFract="0.1024627"
                           z3="5.59115"
                           zFract="0.65087918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16711"
                           xFract="0.13586607"
                           y3="1.23118"
                           yFract="0.14332462"
                           z3="7.09429"
                           zFract="0.82586332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.34181"
                           xFract="0.50544052"
                           y3="6.94252"
                           yFract="0.80819541"
                           z3="5.55829"
                           zFract="0.64705387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.53768"
                           xFract="0.87747941"
                           y3="7.81641"
                           yFract="0.90992704"
                           z3="7.95415"
                           zFract="0.92596168"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.7931"
                           xFract="0.55797627"
                           y3="2.92801"
                           yFract="0.34085667"
                           z3="3.06939"
                           zFract="0.35731505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66074"
                           xFract="0.07691833"
                           y3="3.37649"
                           yFract="0.3930653"
                           z3="0.28923"
                           zFract="0.03366996"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3585"
                           xFract="0.39097104"
                           y3="1.64628"
                           yFract="0.1916474"
                           z3="1.5247"
                           zFract="0.17749398"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.88414"
                           xFract="0.56857445"
                           y3="1.46747"
                           yFract="0.1708317"
                           z3="7.35403"
                           zFract="0.85610027"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.3808"
                           xFract="0.04432984"
                           y3="0.76214"
                           yFract="0.08872255"
                           z3="4.63501"
                           zFract="0.53957263"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.49353"
                           xFract="0.7559274"
                           y3="6.51759"
                           yFract="0.75872829"
                           z3="2.09054"
                           zFract="0.24336478"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36456"
                           xFract="0.5080889"
                           y3="4.01828"
                           yFract="0.46777761"
                           z3="8.15804"
                           zFract="0.94969701"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15641"
                           xFract="0.48385766"
                           y3="0.04348"
                           yFract="0.00506161"
                           z3="4.02693"
                           zFract="0.46878458"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.80539"
                           xFract="0.90864417"
                           y3="4.80018"
                           yFract="0.55880047"
                           z3="4.0631"
                           zFract="0.47299522"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.57626"
                           xFract="0.5327334"
                           y3="0.22959"
                           yFract="0.02672712"
                           z3="0.44772"
                           zFract="0.05212016"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.00985"
                           xFract="0.69962106"
                           y3="1.52649"
                           yFract="0.17770236"
                           z3="2.28061"
                           zFract="0.26549128"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.04594"
                           xFract="0.70382238"
                           y3="7.07934"
                           yFract="0.82412295"
                           z3="6.53732"
                           zFract="0.7610251"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05295"
                           xFract="0.23898883"
                           y3="6.39792"
                           yFract="0.74479722"
                           z3="7.25675"
                           zFract="0.84477568"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.47723"
                           xFract="0.87044228"
                           y3="3.93854"
                           yFract="0.45849489"
                           z3="8.24062"
                           zFract="0.95931034"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71986"
                           xFract="0.31662543"
                           y3="5.8912"
                           yFract="0.68580872"
                           z3="1.79689"
                           zFract="0.20918028"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53578"
                           xFract="0.06237144"
                           y3="7.27009"
                           yFract="0.84632862"
                           z3="4.32192"
                           zFract="0.50312508"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.48173"
                           xFract="0.17249174"
                           y3="3.12635"
                           yFract="0.3639459"
                           z3="6.63744"
                           zFract="0.77268031"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.54665"
                           xFract="0.06363684"
                           y3="8.54202"
                           yFract="0.99439704"
                           z3="8.53989"
                           zFract="0.99414908"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50329"
                           xFract="0.1750016"
                           y3="1.96667"
                           yFract="0.22894477"
                           z3="1.15453"
                           zFract="0.13440161"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.46867"
                           xFract="0.86944579"
                           y3="1.63123"
                           yFract="0.1898954"
                           z3="4.86956"
                           zFract="0.56687716"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.03848"
                           xFract="0.58654154"
                           y3="4.22672"
                           yFract="0.49204261"
                           z3="4.68322"
                           zFract="0.54518487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.53195"
                           xFract="0.17833797"
                           y3="2.75614"
                           yFract="0.32084887"
                           z3="2.86824"
                           zFract="0.3338987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.46972"
                           xFract="0.63674323"
                           y3="5.24393"
                           yFract="0.61045847"
                           z3="3.10024"
                           zFract="0.36090638"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2606"
                           xFract="0.84522386"
                           y3="5.32792"
                           yFract="0.62023595"
                           z3="0.96309"
                           zFract="0.11211562"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.20392"
                           xFract="0.83862561"
                           y3="3.03188"
                           yFract="0.35294842"
                           z3="3.33444"
                           zFract="0.38817016"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.07544"
                           xFract="0.70725654"
                           y3="3.11794"
                           yFract="0.36296688"
                           z3="1.16642"
                           zFract="0.13578575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.78671"
                           xFract="0.90646959"
                           y3="1.33384"
                           yFract="0.15527551"
                           z3="1.08384"
                           zFract="0.12617241"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.96355"
                           xFract="0.69423116"
                           y3="0.37564"
                           yFract="0.04372915"
                           z3="4.15863"
                           zFract="0.48411609"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.89792"
                           xFract="0.68659102"
                           y3="8.13105"
                           yFract="0.94655504"
                           z3="1.51292"
                           zFract="0.17612265"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05776"
                           xFract="0.93802317"
                           y3="6.74802"
                           yFract="0.7855532"
                           z3="3.00721"
                           zFract="0.35007653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.10069"
                           xFract="0.36095876"
                           y3="8.01676"
                           yFract="0.93325026"
                           z3="8.18267"
                           zFract="0.95256424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90855"
                           xFract="0.22217888"
                           y3="7.54767"
                           yFract="0.87864237"
                           z3="5.75534"
                           zFract="0.66999294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.17362"
                           xFract="0.36944872"
                           y3="4.52934"
                           yFract="0.52727133"
                           z3="4.20314"
                           zFract="0.48929761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07036"
                           xFract="0.00819078"
                           y3="5.4705"
                           yFract="0.63683403"
                           z3="7.66665"
                           zFract="0.89249312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19928"
                           xFract="0.83808546"
                           y3="2.23828"
                           yFract="0.26056354"
                           z3="6.63141"
                           zFract="0.77197835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.18437"
                           xFract="0.48711255"
                           y3="3.20239"
                           yFract="0.3727979"
                           z3="5.95969"
                           zFract="0.69378181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1182"
                           xFract="0.36299714"
                           y3="7.32091"
                           yFract="0.8522447"
                           z3="3.15097"
                           zFract="0.36681198"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29353"
                           xFract="0.15058293"
                           y3="6.95145"
                           yFract="0.80923497"
                           z3="1.18496"
                           zFract="0.13794404"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25022"
                           xFract="0.37836591"
                           y3="4.00703"
                           yFract="0.46646797"
                           z3="1.31349"
                           zFract="0.15290652"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26448"
                           xFract="0.14720115"
                           y3="5.11077"
                           yFract="0.594957"
                           z3="3.23365"
                           zFract="0.37643695"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18729"
                           xFract="0.60386487"
                           y3="5.97407"
                           yFract="0.69545582"
                           z3="7.83359"
                           zFract="0.911927"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.9008"
                           xFract="0.80333868"
                           y3="5.7465"
                           yFract="0.66896385"
                           z3="5.49505"
                           zFract="0.63969195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54969"
                           xFract="0.29681553"
                           y3="4.71006"
                           yFract="0.54830938"
                           z3="7.8149"
                           zFract="0.90975126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33059"
                           xFract="0.03848477"
                           y3="3.89765"
                           yFract="0.45373479"
                           z3="5.31785"
                           zFract="0.61906368"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.06257"
                           xFract="0.35652112"
                           y3="0.88188"
                           yFract="0.10266177"
                           z3="5.58644"
                           zFract="0.65033088"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16363"
                           xFract="0.13546096"
                           y3="1.22984"
                           yFract="0.14316862"
                           z3="7.08787"
                           zFract="0.82511595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.33423"
                           xFract="0.50455811"
                           y3="6.9264"
                           yFract="0.80631884"
                           z3="5.5575"
                           zFract="0.64696191"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.53228"
                           xFract="0.87685078"
                           y3="7.82049"
                           yFract="0.910402"
                           z3="7.95237"
                           zFract="0.92575447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.79686"
                           xFract="0.55841398"
                           y3="2.92824"
                           yFract="0.34088344"
                           z3="3.06367"
                           zFract="0.35664917"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.66843"
                           xFract="0.07781354"
                           y3="3.37415"
                           yFract="0.3927929"
                           z3="0.28865"
                           zFract="0.03360244"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.35586"
                           xFract="0.39066371"
                           y3="1.64387"
                           yFract="0.19136685"
                           z3="1.52285"
                           zFract="0.17727862"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.88797"
                           xFract="0.56902031"
                           y3="1.46757"
                           yFract="0.17084334"
                           z3="7.35303"
                           zFract="0.85598386"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.3869"
                           xFract="0.04503996"
                           y3="0.74872"
                           yFract="0.08716029"
                           z3="4.64033"
                           zFract="0.54019195"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.48649"
                           xFract="0.75510786"
                           y3="6.5120"
                           yFract="0.75807754"
                           z3="2.08411"
                           zFract="0.24261624"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36223"
                           xFract="0.50781766"
                           y3="4.02568"
                           yFract="0.46863907"
                           z3="8.16344"
                           zFract="0.95032563"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.15116"
                           xFract="0.48324649"
                           y3="0.04865"
                           yFract="0.00566346"
                           z3="4.03848"
                           zFract="0.47012914"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.79493"
                           xFract="0.9074265"
                           y3="4.80206"
                           yFract="0.55901932"
                           z3="4.06171"
                           zFract="0.4728334"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.57744"
                           xFract="0.53287077"
                           y3="0.23342"
                           yFract="0.02717298"
                           z3="0.46109"
                           zFract="0.05367659"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.01591"
                           xFract="0.70032651"
                           y3="1.52953"
                           yFract="0.17805626"
                           z3="2.28187"
                           zFract="0.26563796"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05079"
                           xFract="0.70438698"
                           y3="7.09499"
                           yFract="0.82594481"
                           z3="6.53366"
                           zFract="0.76059903"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05347"
                           xFract="0.23904937"
                           y3="6.40872"
                           yFract="0.74605447"
                           z3="7.25515"
                           zFract="0.84458942"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.47173"
                           xFract="0.86980201"
                           y3="3.94365"
                           yFract="0.45908976"
                           z3="8.25286"
                           zFract="0.96073523"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71998"
                           xFract="0.3166394"
                           y3="5.89679"
                           yFract="0.68645947"
                           z3="1.80028"
                           zFract="0.20957491"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.53953"
                           xFract="0.06280798"
                           y3="7.26865"
                           yFract="0.84616098"
                           z3="4.31697"
                           zFract="0.50254883"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.4704"
                           xFract="0.17117279"
                           y3="3.13847"
                           yFract="0.36535682"
                           z3="6.64073"
                           zFract="0.77306331"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.55556"
                           xFract="0.06467407"
                           y3="8.53291"
                           yFract="0.99333652"
                           z3="8.5386"
                           zFract="0.99399891"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50234"
                           xFract="0.174891"
                           y3="1.96972"
                           yFract="0.22929983"
                           z3="1.15295"
                           zFract="0.13421768"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.47412"
                           xFract="0.87008024"
                           y3="1.62078"
                           yFract="0.18867889"
                           z3="4.87787"
                           zFract="0.56784455"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.03549"
                           xFract="0.58619347"
                           y3="4.23163"
                           yFract="0.4926142"
                           z3="4.67233"
                           zFract="0.54391714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.52794"
                           xFract="0.17787116"
                           y3="2.76001"
                           yFract="0.32129939"
                           z3="2.86691"
                           zFract="0.33374387"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.46267"
                           xFract="0.63592252"
                           y3="5.24263"
                           yFract="0.61030713"
                           z3="3.10021"
                           zFract="0.36090288"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26186"
                           xFract="0.84537054"
                           y3="5.3250"
                           yFract="0.61989602"
                           z3="0.95865"
                           zFract="0.11159875"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.21316"
                           xFract="0.83970126"
                           y3="3.03711"
                           yFract="0.35355726"
                           z3="3.33687"
                           zFract="0.38845304"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.06813"
                           xFract="0.70640557"
                           y3="3.11224"
                           yFract="0.36230332"
                           z3="1.1716"
                           zFract="0.13638877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.78376"
                           xFract="0.90612617"
                           y3="1.33537"
                           yFract="0.15545363"
                           z3="1.0788"
                           zFract="0.1255857"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.97239"
                           xFract="0.69526025"
                           y3="0.37611"
                           yFract="0.04378387"
                           z3="4.16279"
                           zFract="0.48460037"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.90371"
                           xFract="0.68726504"
                           y3="8.12763"
                           yFract="0.94615691"
                           z3="1.51704"
                           zFract="0.17660227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05945"
                           xFract="0.93821991"
                           y3="6.74949"
                           yFract="0.78572432"
                           z3="3.01591"
                           zFract="0.35108932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09889"
                           xFract="0.36074922"
                           y3="8.02294"
                           yFract="0.93396969"
                           z3="8.17246"
                           zFract="0.95137567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9029"
                           xFract="0.22152115"
                           y3="7.54776"
                           yFract="0.87865285"
                           z3="5.7596"
                           zFract="0.67048885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.17774"
                           xFract="0.36992834"
                           y3="4.53679"
                           yFract="0.52813861"
                           z3="4.21669"
                           zFract="0.490875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06393"
                           xFract="0.00744224"
                           y3="5.47426"
                           yFract="0.63727174"
                           z3="7.66942"
                           zFract="0.89281558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20854"
                           xFract="0.83916343"
                           y3="2.22945"
                           yFract="0.25953562"
                           z3="6.63439"
                           zFract="0.77232526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.17974"
                           xFract="0.48657356"
                           y3="3.2098"
                           yFract="0.37366052"
                           z3="5.96043"
                           zFract="0.69386795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12295"
                           xFract="0.3635501"
                           y3="7.31869"
                           yFract="0.85198626"
                           z3="3.14889"
                           zFract="0.36656984"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29296"
                           xFract="0.15051658"
                           y3="6.95487"
                           yFract="0.8096331"
                           z3="1.18083"
                           zFract="0.13746325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24917"
                           xFract="0.37824367"
                           y3="4.01421"
                           yFract="0.46730382"
                           z3="1.3066"
                           zFract="0.15210444"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.26181"
                           xFract="0.14689033"
                           y3="5.10467"
                           yFract="0.59424688"
                           z3="3.23232"
                           zFract="0.37628213"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18838"
                           xFract="0.60399176"
                           y3="5.9698"
                           yFract="0.69495874"
                           z3="7.82493"
                           zFract="0.91091887"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.90592"
                           xFract="0.80393471"
                           y3="5.74373"
                           yFract="0.66864139"
                           z3="5.50015"
                           zFract="0.64028566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54869"
                           xFract="0.29669912"
                           y3="4.71443"
                           yFract="0.54881811"
                           z3="7.81792"
                           zFract="0.91010282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33148"
                           xFract="0.03858838"
                           y3="3.89923"
                           yFract="0.45391872"
                           z3="5.31507"
                           zFract="0.61874005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.05756"
                           xFract="0.35593789"
                           y3="0.88371"
                           yFract="0.1028748"
                           z3="5.58165"
                           zFract="0.64977327"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.16018"
                           xFract="0.13505934"
                           y3="1.22855"
                           yFract="0.14301845"
                           z3="7.08156"
                           zFract="0.82438139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.32667"
                           xFract="0.50367803"
                           y3="6.91041"
                           yFract="0.80445741"
                           z3="5.55666"
                           zFract="0.64686412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.52681"
                           xFract="0.87621401"
                           y3="7.82451"
                           yFract="0.91086998"
                           z3="7.95044"
                           zFract="0.92552979"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.80043"
                           xFract="0.55882957"
                           y3="2.92841"
                           yFract="0.34090323"
                           z3="3.05813"
                           zFract="0.35600425"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.67599"
                           xFract="0.07869362"
                           y3="3.37181"
                           yFract="0.39252049"
                           z3="0.28808"
                           zFract="0.03353608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.35329"
                           xFract="0.39036453"
                           y3="1.64128"
                           yFract="0.19106534"
                           z3="1.52087"
                           zFract="0.17704813"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.8918"
                           xFract="0.56946617"
                           y3="1.46754"
                           yFract="0.17083985"
                           z3="7.35219"
                           zFract="0.85588608"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.39324"
                           xFract="0.04577801"
                           y3="0.73502"
                           yFract="0.08556544"
                           z3="4.64558"
                           zFract="0.54080311"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.47913"
                           xFract="0.75425107"
                           y3="6.50617"
                           yFract="0.75739886"
                           z3="2.07807"
                           zFract="0.24191311"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36003"
                           xFract="0.50756155"
                           y3="4.03335"
                           yFract="0.46953195"
                           z3="8.16892"
                           zFract="0.95096357"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.14531"
                           xFract="0.48256548"
                           y3="0.05357"
                           yFract="0.00623621"
                           z3="4.05028"
                           zFract="0.47150281"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.78484"
                           xFract="0.9062519"
                           y3="4.80347"
                           yFract="0.55918347"
                           z3="4.06063"
                           zFract="0.47270768"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.57773"
                           xFract="0.53290453"
                           y3="0.23806"
                           yFract="0.02771314"
                           z3="0.47371"
                           zFract="0.05514572"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.02258"
                           xFract="0.70110299"
                           y3="1.53255"
                           yFract="0.17840782"
                           z3="2.28324"
                           zFract="0.26579745"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.05599"
                           xFract="0.70499232"
                           y3="7.11052"
                           yFract="0.82775269"
                           z3="6.53053"
                           zFract="0.76023466"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05364"
                           xFract="0.23906916"
                           y3="6.41988"
                           yFract="0.74735363"
                           z3="7.25375"
                           zFract="0.84442644"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.4664"
                           xFract="0.86918154"
                           y3="3.94871"
                           yFract="0.4596788"
                           z3="8.26493"
                           zFract="0.96214033"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71978"
                           xFract="0.31661611"
                           y3="5.90263"
                           yFract="0.68713932"
                           z3="1.80442"
                           zFract="0.21005686"/>
                     <atom elementType="O"
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                           x3="0.54414"
                           xFract="0.06334464"
                           y3="7.26801"
                           yFract="0.84608648"
                           z3="4.31266"
                           zFract="0.5020471"/>
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                           id="a44"
                           x3="1.45907"
                           xFract="0.16985384"
                           y3="3.15044"
                           yFract="0.36675028"
                           z3="6.64388"
                           zFract="0.77343001"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.56409"
                           xFract="0.06566707"
                           y3="8.52375"
                           yFract="0.99227019"
                           z3="8.53757"
                           zFract="0.993879"/>
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                           x3="1.50162"
                           xFract="0.17480719"
                           y3="1.97264"
                           yFract="0.22963975"
                           z3="1.1519"
                           zFract="0.13409544"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.47818"
                           xFract="0.87055287"
                           y3="1.61078"
                           yFract="0.18751476"
                           z3="4.88601"
                           zFract="0.56879215"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.03244"
                           xFract="0.58583841"
                           y3="4.23662"
                           yFract="0.4931951"
                           z3="4.66124"
                           zFract="0.54262613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.52396"
                           xFract="0.17740784"
                           y3="2.76387"
                           yFract="0.32174874"
                           z3="2.86567"
                           zFract="0.33359952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.45568"
                           xFract="0.6351088"
                           y3="5.24144"
                           yFract="0.6101686"
                           z3="3.10018"
                           zFract="0.36089939"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26306"
                           xFract="0.84551024"
                           y3="5.3220"
                           yFract="0.61954679"
                           z3="0.95416"
                           zFract="0.11107605"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.22247"
                           xFract="0.84078506"
                           y3="3.0423"
                           yFract="0.35416144"
                           z3="3.33932"
                           zFract="0.38873825"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.06087"
                           xFract="0.70556042"
                           y3="3.10667"
                           yFract="0.36165491"
                           z3="1.17643"
                           zFract="0.13695104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.78092"
                           xFract="0.90579556"
                           y3="1.33677"
                           yFract="0.1556166"
                           z3="1.07376"
                           zFract="0.12499898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.98126"
                           xFract="0.69629283"
                           y3="0.37669"
                           yFract="0.04385139"
                           z3="4.16703"
                           zFract="0.48509396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.90946"
                           xFract="0.68793441"
                           y3="8.12432"
                           yFract="0.94577158"
                           z3="1.52113"
                           zFract="0.17707839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06104"
                           xFract="0.938405"
                           y3="6.75108"
                           yFract="0.78590942"
                           z3="3.02453"
                           zFract="0.35209279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09711"
                           xFract="0.360542"
                           y3="8.0290"
                           yFract="0.93467515"
                           z3="8.16221"
                           zFract="0.95018245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89708"
                           xFract="0.22084363"
                           y3="7.54763"
                           yFract="0.87863771"
                           z3="5.76376"
                           zFract="0.67097313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.18188"
                           xFract="0.37041028"
                           y3="4.5442"
                           yFract="0.52900122"
                           z3="4.23019"
                           zFract="0.49244657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05767"
                           xFract="0.0067135"
                           y3="5.47809"
                           yFract="0.6377176"
                           z3="7.67202"
                           zFract="0.89311825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21773"
                           xFract="0.84023326"
                           y3="2.22073"
                           yFract="0.25852051"
                           z3="6.63746"
                           zFract="0.77268264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.17512"
                           xFract="0.48603573"
                           y3="3.21714"
                           yFract="0.37451499"
                           z3="5.96135"
                           zFract="0.69397505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.12778"
                           xFract="0.36411237"
                           y3="7.31639"
                           yFract="0.85171851"
                           z3="3.14679"
                           zFract="0.36632537"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29232"
                           xFract="0.15044207"
                           y3="6.95838"
                           yFract="0.81004171"
                           z3="1.17656"
                           zFract="0.13696617"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24821"
                           xFract="0.37813192"
                           y3="4.02141"
                           yFract="0.46814199"
                           z3="1.2999"
                           zFract="0.15132448"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.25904"
                           xFract="0.14656787"
                           y3="5.0987"
                           yFract="0.5935519"
                           z3="3.23089"
                           zFract="0.37611566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.18944"
                           xFract="0.60411516"
                           y3="5.96538"
                           yFract="0.6944442"
                           z3="7.81626"
                           zFract="0.90990958"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.91105"
                           xFract="0.80453191"
                           y3="5.74101"
                           yFract="0.66832475"
                           z3="5.50523"
                           zFract="0.64087703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54773"
                           xFract="0.29658736"
                           y3="4.71875"
                           yFract="0.54932101"
                           z3="7.82072"
                           zFract="0.91042878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33249"
                           xFract="0.03870596"
                           y3="3.9008"
                           yFract="0.45410149"
                           z3="5.31232"
                           zFract="0.61841992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.05274"
                           xFract="0.35537679"
                           y3="0.88564"
                           yFract="0.10309948"
                           z3="5.57679"
                           zFract="0.6492075"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15675"
                           xFract="0.13466004"
                           y3="1.2273"
                           yFract="0.14287294"
                           z3="7.07537"
                           zFract="0.82366079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31915"
                           xFract="0.50280261"
                           y3="6.89456"
                           yFract="0.80261227"
                           z3="5.55577"
                           zFract="0.64676051"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.52128"
                           xFract="0.87557025"
                           y3="7.82848"
                           yFract="0.91133214"
                           z3="7.94839"
                           zFract="0.92529115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.80378"
                           xFract="0.55921955"
                           y3="2.92851"
                           yFract="0.34091487"
                           z3="3.0528"
                           zFract="0.35538377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.68339"
                           xFract="0.07955507"
                           y3="3.36947"
                           yFract="0.39224809"
                           z3="0.2875"
                           zFract="0.03346856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3508"
                           xFract="0.39007467"
                           y3="1.6385"
                           yFract="0.19074172"
                           z3="1.51877"
                           zFract="0.17680366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.89559"
                           xFract="0.56990738"
                           y3="1.46737"
                           yFract="0.17082006"
                           z3="7.3515"
                           zFract="0.85580575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.39981"
                           xFract="0.04654284"
                           y3="0.72108"
                           yFract="0.08394265"
                           z3="4.65074"
                           zFract="0.5414038"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.47155"
                           xFract="0.75336866"
                           y3="6.50008"
                           yFract="0.75668991"
                           z3="2.07249"
                           zFract="0.24126353"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35797"
                           xFract="0.50732174"
                           y3="4.04126"
                           yFract="0.47045277"
                           z3="8.17444"
                           zFract="0.95160617"/>
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                           id="a35"
                           x3="4.13897"
                           xFract="0.48182743"
                           y3="0.05822"
                           yFract="0.00677753"
                           z3="4.06229"
                           zFract="0.47290092"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.77518"
                           xFract="0.90512736"
                           y3="4.80441"
                           yFract="0.55929289"
                           z3="4.05988"
                           zFract="0.47262037"/>
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                           id="a37"
                           x3="4.5771"
                           xFract="0.53283119"
                           y3="0.24346"
                           yFract="0.02834176"
                           z3="0.48551"
                           zFract="0.05651938"/>
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                           id="a38"
                           x3="6.02987"
                           xFract="0.70195163"
                           y3="1.5355"
                           yFract="0.17875124"
                           z3="2.28474"
                           zFract="0.26597206"/>
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                           id="a39"
                           x3="6.0615"
                           xFract="0.70563376"
                           y3="7.12585"
                           yFract="0.82953729"
                           z3="6.52791"
                           zFract="0.75992966"/>
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                           x3="2.05349"
                           xFract="0.2390517"
                           y3="6.43131"
                           yFract="0.74868423"
                           z3="7.2526"
                           zFract="0.84429256"/>
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                           id="a41"
                           x3="7.46128"
                           xFract="0.8685855"
                           y3="3.95366"
                           yFract="0.46025505"
                           z3="8.27676"
                           zFract="0.96351749"/>
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                           id="a42"
                           x3="2.71922"
                           xFract="0.31655092"
                           y3="5.90871"
                           yFract="0.68784711"
                           z3="1.80931"
                           zFract="0.21062612"/>
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                           x3="0.54965"
                           xFract="0.06398608"
                           y3="7.26816"
                           yFract="0.84610394"
                           z3="4.30906"
                           zFract="0.50162801"/>
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                           x3="1.44776"
                           xFract="0.16853721"
                           y3="3.1622"
                           yFract="0.36811929"
                           z3="6.64691"
                           zFract="0.77378274"/>
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                           xFract="0.06660768"
                           y3="8.51456"
                           yFract="0.99120036"
                           z3="8.53679"
                           zFract="0.9937882"/>
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                           xFract="0.17475364"
                           y3="1.97537"
                           yFract="0.22995756"
                           z3="1.15139"
                           zFract="0.13403607"/>
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                           x3="7.48092"
                           xFract="0.87087184"
                           y3="1.60124"
                           yFract="0.18640419"
                           z3="4.89392"
                           zFract="0.56971297"/>
                     <atom elementType="O"
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                           x3="5.02935"
                           xFract="0.5854787"
                           y3="4.24162"
                           yFract="0.49377716"
                           z3="4.65005"
                           zFract="0.54132348"/>
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                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.5200"
                           xFract="0.17694685"
                           y3="2.76771"
                           yFract="0.32219576"
                           z3="2.86453"
                           zFract="0.33346681"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.44877"
                           xFract="0.63430439"
                           y3="5.24039"
                           yFract="0.61004637"
                           z3="3.10012"
                           zFract="0.36089241"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26419"
                           xFract="0.84564178"
                           y3="5.31893"
                           yFract="0.6191894"
                           z3="0.94966"
                           zFract="0.1105522"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.23183"
                           xFract="0.84187468"
                           y3="3.04745"
                           yFract="0.35476097"
                           z3="3.34179"
                           zFract="0.38902579"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.05367"
                           xFract="0.70472225"
                           y3="3.10125"
                           yFract="0.36102395"
                           z3="1.18089"
                           zFract="0.13747024"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.77822"
                           xFract="0.90548125"
                           y3="1.33806"
                           yFract="0.15576677"
                           z3="1.06874"
                           zFract="0.12441459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.99012"
                           xFract="0.69732424"
                           y3="0.37737"
                           yFract="0.04393055"
                           z3="4.17134"
                           zFract="0.4855957"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.91515"
                           xFract="0.6885968"
                           y3="8.12114"
                           yFract="0.94540139"
                           z3="1.52517"
                           zFract="0.1775487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0625"
                           xFract="0.93857497"
                           y3="6.75279"
                           yFract="0.78610848"
                           z3="3.03302"
                           zFract="0.35308113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09534"
                           xFract="0.36033595"
                           y3="8.03493"
                           yFract="0.93536548"
                           z3="8.15194"
                           zFract="0.94898689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8911"
                           xFract="0.22014749"
                           y3="7.54731"
                           yFract="0.87860046"
                           z3="5.76783"
                           zFract="0.67144693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.18599"
                           xFract="0.37088874"
                           y3="4.55158"
                           yFract="0.52986035"
                           z3="4.24361"
                           zFract="0.49400882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05158"
                           xFract="0.00600455"
                           y3="5.48197"
                           yFract="0.63816928"
                           z3="7.67447"
                           zFract="0.89340346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22683"
                           xFract="0.84129262"
                           y3="2.21215"
                           yFract="0.25752169"
                           z3="6.64063"
                           zFract="0.77305167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.17052"
                           xFract="0.48550024"
                           y3="3.22439"
                           yFract="0.37535897"
                           z3="5.96245"
                           zFract="0.69410311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13267"
                           xFract="0.36468163"
                           y3="7.31405"
                           yFract="0.85144611"
                           z3="3.14471"
                           zFract="0.36608324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29161"
                           xFract="0.15035942"
                           y3="6.96197"
                           yFract="0.81045963"
                           z3="1.17217"
                           zFract="0.13645512"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24735"
                           xFract="0.3780318"
                           y3="4.02862"
                           yFract="0.46898132"
                           z3="1.29341"
                           zFract="0.15056896"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.2562"
                           xFract="0.14623726"
                           y3="5.09288"
                           yFract="0.59287438"
                           z3="3.22937"
                           zFract="0.37593871"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19047"
                           xFract="0.60423506"
                           y3="5.96082"
                           yFract="0.69391336"
                           z3="7.80758"
                           zFract="0.90889912"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.91616"
                           xFract="0.80512678"
                           y3="5.73836"
                           yFract="0.66801625"
                           z3="5.5103"
                           zFract="0.64146724"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54678"
                           xFract="0.29647677"
                           y3="4.72303"
                           yFract="0.54981925"
                           z3="7.82327"
                           zFract="0.91072563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3336"
                           xFract="0.03883518"
                           y3="3.90238"
                           yFract="0.45428542"
                           z3="5.30957"
                           zFract="0.61809978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.0481"
                           xFract="0.35483663"
                           y3="0.88769"
                           yFract="0.10333812"
                           z3="5.57187"
                           zFract="0.64863475"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.15335"
                           xFract="0.13426424"
                           y3="1.22611"
                           yFract="0.14273441"
                           z3="7.0693"
                           zFract="0.82295417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.31169"
                           xFract="0.50193418"
                           y3="6.8789"
                           yFract="0.80078925"
                           z3="5.55484"
                           zFract="0.64665225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51571"
                           xFract="0.87492183"
                           y3="7.83239"
                           yFract="0.91178731"
                           z3="7.9462"
                           zFract="0.9250362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.80692"
                           xFract="0.55958509"
                           y3="2.92854"
                           yFract="0.34091837"
                           z3="3.04769"
                           zFract="0.3547889"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69061"
                           xFract="0.08039557"
                           y3="3.36717"
                           yFract="0.39198034"
                           z3="0.2869"
                           zFract="0.03339872"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34839"
                           xFract="0.38979411"
                           y3="1.63556"
                           yFract="0.19039946"
                           z3="1.51654"
                           zFract="0.17654406"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.89936"
                           xFract="0.57034625"
                           y3="1.46708"
                           yFract="0.1707863"
                           z3="7.35097"
                           zFract="0.85574405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.40656"
                           xFract="0.04732862"
                           y3="0.70694"
                           yFract="0.08229658"
                           z3="4.6558"
                           zFract="0.54199285"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.46389"
                           xFract="0.75247694"
                           y3="6.49372"
                           yFract="0.75594952"
                           z3="2.06744"
                           zFract="0.24067565"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35609"
                           xFract="0.50710289"
                           y3="4.04942"
                           yFract="0.4714027"
                           z3="8.17997"
                           zFract="0.95224993"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.13221"
                           xFract="0.48104048"
                           y3="0.06259"
                           yFract="0.00728625"
                           z3="4.07444"
                           zFract="0.47431533"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.76598"
                           xFract="0.90405636"
                           y3="4.80489"
                           yFract="0.55934877"
                           z3="4.05946"
                           zFract="0.47257148"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.57552"
                           xFract="0.53264726"
                           y3="0.24958"
                           yFract="0.02905421"
                           z3="0.49648"
                           zFract="0.05779643"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.03777"
                           xFract="0.70287129"
                           y3="1.53835"
                           yFract="0.17908301"
                           z3="2.28642"
                           zFract="0.26616764"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.06727"
                           xFract="0.70630546"
                           y3="7.1409"
                           yFract="0.8312893"
                           z3="6.52581"
                           zFract="0.7596852"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05308"
                           xFract="0.23900397"
                           y3="6.44291"
                           yFract="0.75003461"
                           z3="7.25175"
                           zFract="0.84419361"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.45642"
                           xFract="0.86801974"
                           y3="3.95842"
                           yFract="0.46080917"
                           z3="8.28829"
                           zFract="0.96485972"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.7183"
                           xFract="0.31644382"
                           y3="5.91498"
                           yFract="0.68857701"
                           z3="1.8149"
                           zFract="0.21127686"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.55611"
                           xFract="0.0647381"
                           y3="7.2691"
                           yFract="0.84621337"
                           z3="4.30622"
                           zFract="0.5012974"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.43652"
                           xFract="0.16722874"
                           y3="3.17372"
                           yFract="0.36946036"
                           z3="6.64983"
                           zFract="0.77412266"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.57974"
                           xFract="0.06748892"
                           y3="8.50537"
                           yFract="0.99013053"
                           z3="8.53626"
                           zFract="0.9937265"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50098"
                           xFract="0.17473268"
                           y3="1.97786"
                           yFract="0.23024743"
                           z3="1.15147"
                           zFract="0.13404538"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.48241"
                           xFract="0.8710453"
                           y3="1.59216"
                           yFract="0.18534717"
                           z3="4.90156"
                           zFract="0.57060236"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.02623"
                           xFract="0.58511549"
                           y3="4.24657"
                           yFract="0.4943534"
                           z3="4.63888"
                           zFract="0.54002315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.51608"
                           xFract="0.17649051"
                           y3="2.77151"
                           yFract="0.32263813"
                           z3="2.86347"
                           zFract="0.33334341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.44196"
                           xFract="0.63351162"
                           y3="5.23948"
                           yFract="0.60994044"
                           z3="3.10003"
                           zFract="0.36088193"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26524"
                           xFract="0.84576402"
                           y3="5.31581"
                           yFract="0.61882619"
                           z3="0.94518"
                           zFract="0.11003067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.24121"
                           xFract="0.84296663"
                           y3="3.05252"
                           yFract="0.35535118"
                           z3="3.34426"
                           zFract="0.38931333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.04655"
                           xFract="0.70389339"
                           y3="3.09599"
                           yFract="0.36041162"
                           z3="1.18496"
                           zFract="0.13794404"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.77565"
                           xFract="0.90518207"
                           y3="1.33922"
                           yFract="0.15590181"
                           z3="1.06373"
                           zFract="0.12383136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.99894"
                           xFract="0.698351"
                           y3="0.37814"
                           yFract="0.04402018"
                           z3="4.17572"
                           zFract="0.48610558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.92075"
                           xFract="0.68924871"
                           y3="8.1181"
                           yFract="0.9450475"
                           z3="1.52916"
                           zFract="0.17801318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06379"
                           xFract="0.93872514"
                           y3="6.75458"
                           yFract="0.78631686"
                           z3="3.04134"
                           zFract="0.35404969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09361"
                           xFract="0.36013456"
                           y3="8.04075"
                           yFract="0.936043"
                           z3="8.14167"
                           zFract="0.94779134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88497"
                           xFract="0.21943388"
                           y3="7.5468"
                           yFract="0.87854109"
                           z3="5.77178"
                           zFract="0.67190676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19004"
                           xFract="0.37136021"
                           y3="4.55891"
                           yFract="0.53071365"
                           z3="4.25693"
                           zFract="0.49555943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04568"
                           xFract="0.00531772"
                           y3="5.48591"
                           yFract="0.63862794"
                           z3="7.67675"
                           zFract="0.89366888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23585"
                           xFract="0.84234266"
                           y3="2.20371"
                           yFract="0.25653917"
                           z3="6.6439"
                           zFract="0.77343234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.16597"
                           xFract="0.48497056"
                           y3="3.23155"
                           yFract="0.37619249"
                           z3="5.96373"
                           zFract="0.69425212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.13763"
                           xFract="0.36525904"
                           y3="7.31166"
                           yFract="0.85116788"
                           z3="3.14263"
                           zFract="0.3658411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.29083"
                           xFract="0.15026862"
                           y3="6.96564"
                           yFract="0.81088686"
                           z3="1.16765"
                           zFract="0.13592894"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24659"
                           xFract="0.37794333"
                           y3="4.03581"
                           yFract="0.46981832"
                           z3="1.28714"
                           zFract="0.14983906"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.25328"
                           xFract="0.14589733"
                           y3="5.08722"
                           yFract="0.59221548"
                           z3="3.22775"
                           zFract="0.37575012"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19148"
                           xFract="0.60435264"
                           y3="5.95615"
                           yFract="0.69336971"
                           z3="7.7989"
                           zFract="0.90788866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.92124"
                           xFract="0.80571815"
                           y3="5.73579"
                           yFract="0.66771707"
                           z3="5.51535"
                           zFract="0.64205512"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54586"
                           xFract="0.29636967"
                           y3="4.72727"
                           yFract="0.55031284"
                           z3="7.82558"
                           zFract="0.91099454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33479"
                           xFract="0.03897371"
                           y3="3.90396"
                           yFract="0.45446935"
                           z3="5.30683"
                           zFract="0.61778081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.04366"
                           xFract="0.35431976"
                           y3="0.88983"
                           yFract="0.10358724"
                           z3="5.5669"
                           zFract="0.64805618"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14999"
                           xFract="0.13387309"
                           y3="1.22497"
                           yFract="0.1426017"
                           z3="7.06336"
                           zFract="0.82226268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.30429"
                           xFract="0.50107272"
                           y3="6.86342"
                           yFract="0.79898719"
                           z3="5.55387"
                           zFract="0.64653933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.51012"
                           xFract="0.87427109"
                           y3="7.83625"
                           yFract="0.91223666"
                           z3="7.94389"
                           zFract="0.92476729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.80981"
                           xFract="0.55992152"
                           y3="2.9285"
                           yFract="0.34091371"
                           z3="3.04283"
                           zFract="0.35422314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.69763"
                           xFract="0.08121278"
                           y3="3.36491"
                           yFract="0.39171725"
                           z3="0.28628"
                           zFract="0.03332654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34607"
                           xFract="0.38952404"
                           y3="1.63245"
                           yFract="0.19003742"
                           z3="1.5142"
                           zFract="0.17627165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.90308"
                           xFract="0.5707793"
                           y3="1.46666"
                           yFract="0.17073741"
                           z3="7.35058"
                           zFract="0.85569865"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.41347"
                           xFract="0.04813303"
                           y3="0.69263"
                           yFract="0.08063072"
                           z3="4.66075"
                           zFract="0.54256909"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.45624"
                           xFract="0.75158639"
                           y3="6.48707"
                           yFract="0.75517538"
                           z3="2.06296"
                           zFract="0.24015412"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35441"
                           xFract="0.50690731"
                           y3="4.05781"
                           yFract="0.4723794"
                           z3="8.18549"
                           zFract="0.95289253"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.12513"
                           xFract="0.48021628"
                           y3="0.06666"
                           yFract="0.00776005"
                           z3="4.08669"
                           zFract="0.47574139"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.75731"
                           xFract="0.90304707"
                           y3="4.80494"
                           yFract="0.55935459"
                           z3="4.05938"
                           zFract="0.47256216"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.5730"
                           xFract="0.5323539"
                           y3="0.25636"
                           yFract="0.02984348"
                           z3="0.50659"
                           zFract="0.05897336"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.04627"
                           xFract="0.7038608"
                           y3="1.54104"
                           yFract="0.17939616"
                           z3="2.28829"
                           zFract="0.26638533"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07328"
                           xFract="0.70700509"
                           y3="7.15558"
                           yFract="0.83299823"
                           z3="6.52423"
                           zFract="0.75950127"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05244"
                           xFract="0.23892946"
                           y3="6.45456"
                           yFract="0.75139081"
                           z3="7.25124"
                           zFract="0.84413424"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.45188"
                           xFract="0.86749123"
                           y3="3.9629"
                           yFract="0.4613307"
                           z3="8.29944"
                           zFract="0.96615772"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.7170"
                           xFract="0.31629249"
                           y3="5.92144"
                           yFract="0.68932904"
                           z3="1.82118"
                           zFract="0.21200793"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.56352"
                           xFract="0.06560072"
                           y3="7.27083"
                           yFract="0.84641476"
                           z3="4.30418"
                           zFract="0.50105992"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.42536"
                           xFract="0.16592958"
                           y3="3.18495"
                           yFract="0.37076767"
                           z3="6.65267"
                           zFract="0.77445327"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.58675"
                           xFract="0.06830498"
                           y3="8.49621"
                           yFract="0.98906419"
                           z3="8.53597"
                           zFract="0.99369274"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50107"
                           xFract="0.17474316"
                           y3="1.98008"
                           yFract="0.23050586"
                           z3="1.15214"
                           zFract="0.13412338"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.48272"
                           xFract="0.87108139"
                           y3="1.58352"
                           yFract="0.18434136"
                           z3="4.90887"
                           zFract="0.57145333"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0231"
                           xFract="0.58475112"
                           y3="4.25138"
                           yFract="0.49491334"
                           z3="4.62784"
                           zFract="0.53873796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.51221"
                           xFract="0.17603999"
                           y3="2.77528"
                           yFract="0.323077"
                           z3="2.86251"
                           zFract="0.33323166"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.43527"
                           xFract="0.63273282"
                           y3="5.23873"
                           yFract="0.60985313"
                           z3="3.09989"
                           zFract="0.36086563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2662"
                           xFract="0.84587577"
                           y3="5.31267"
                           yFract="0.61846066"
                           z3="0.94075"
                           zFract="0.10951496"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.25059"
                           xFract="0.84405858"
                           y3="3.05752"
                           yFract="0.35593324"
                           z3="3.34673"
                           zFract="0.38960087"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.03953"
                           xFract="0.70307618"
                           y3="3.0909"
                           yFract="0.35981908"
                           z3="1.18861"
                           zFract="0.13836894"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.77321"
                           xFract="0.90489802"
                           y3="1.34025"
                           yFract="0.15602172"
                           z3="1.05874"
                           zFract="0.12325046"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.00769"
                           xFract="0.6993696"
                           y3="0.3790"
                           yFract="0.0441203"
                           z3="4.18015"
                           zFract="0.48662129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.92626"
                           xFract="0.68989014"
                           y3="8.11522"
                           yFract="0.94471223"
                           z3="1.53309"
                           zFract="0.17847068"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06488"
                           xFract="0.93885203"
                           y3="6.75646"
                           yFract="0.78653572"
                           z3="3.04948"
                           zFract="0.35499728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09192"
                           xFract="0.35993782"
                           y3="8.04644"
                           yFract="0.93670538"
                           z3="8.13143"
                           zFract="0.94659927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87871"
                           xFract="0.21870514"
                           y3="7.54612"
                           yFract="0.87846193"
                           z3="5.7756"
                           zFract="0.67235145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19402"
                           xFract="0.37182353"
                           y3="4.5662"
                           yFract="0.5315623"
                           z3="4.27012"
                           zFract="0.49709491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03997"
                           xFract="0.004653"
                           y3="5.48989"
                           yFract="0.63909126"
                           z3="7.67886"
                           zFract="0.89391451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24476"
                           xFract="0.84337989"
                           y3="2.19541"
                           yFract="0.25557294"
                           z3="6.64727"
                           zFract="0.77382465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.16147"
                           xFract="0.48444671"
                           y3="3.23859"
                           yFract="0.37701203"
                           z3="5.9652"
                           zFract="0.69442324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14265"
                           xFract="0.36584343"
                           y3="7.30925"
                           yFract="0.85088733"
                           z3="3.14058"
                           zFract="0.36560245"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28999"
                           xFract="0.15017083"
                           y3="6.96937"
                           yFract="0.81132108"
                           z3="1.16303"
                           zFract="0.13539111"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24593"
                           xFract="0.3778665"
                           y3="4.04298"
                           yFract="0.470653"
                           z3="1.28112"
                           zFract="0.14913825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.25032"
                           xFract="0.14555275"
                           y3="5.08173"
                           yFract="0.59157638"
                           z3="3.22605"
                           zFract="0.37555222"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19246"
                           xFract="0.60446672"
                           y3="5.95137"
                           yFract="0.69281326"
                           z3="7.79022"
                           zFract="0.9068782"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.92627"
                           xFract="0.80630371"
                           y3="5.73332"
                           yFract="0.66742953"
                           z3="5.52038"
                           zFract="0.64264068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54494"
                           xFract="0.29626257"
                           y3="4.7315"
                           yFract="0.55080527"
                           z3="7.82761"
                           zFract="0.91123086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33607"
                           xFract="0.03912271"
                           y3="3.90556"
                           yFract="0.45465561"
                           z3="5.3041"
                           zFract="0.61746301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.03942"
                           xFract="0.35382617"
                           y3="0.89207"
                           yFract="0.10384801"
                           z3="5.56189"
                           zFract="0.64747296"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14668"
                           xFract="0.13348777"
                           y3="1.22389"
                           yFract="0.14247597"
                           z3="7.05757"
                           zFract="0.82158865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.29697"
                           xFract="0.50022059"
                           y3="6.84815"
                           yFract="0.79720957"
                           z3="5.55287"
                           zFract="0.64642292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.50452"
                           xFract="0.87361918"
                           y3="7.84005"
                           yFract="0.91267903"
                           z3="7.94145"
                           zFract="0.92448325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81246"
                           xFract="0.56023001"
                           y3="2.92838"
                           yFract="0.34089974"
                           z3="3.03822"
                           zFract="0.35368648"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.70443"
                           xFract="0.08200439"
                           y3="3.3627"
                           yFract="0.39145997"
                           z3="0.28562"
                           zFract="0.03324971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34383"
                           xFract="0.38926327"
                           y3="1.6292"
                           yFract="0.18965908"
                           z3="1.51174"
                           zFract="0.17598528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.90677"
                           xFract="0.57120887"
                           y3="1.46611"
                           yFract="0.17067338"
                           z3="7.35034"
                           zFract="0.85567071"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.4205"
                           xFract="0.04895141"
                           y3="0.67819"
                           yFract="0.07894972"
                           z3="4.66559"
                           zFract="0.54313252"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.44871"
                           xFract="0.7507098"
                           y3="6.48013"
                           yFract="0.75436748"
                           z3="2.05909"
                           zFract="0.23970361"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35294"
                           xFract="0.50673619"
                           y3="4.06642"
                           yFract="0.47338171"
                           z3="8.19097"
                           zFract="0.95353047"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11782"
                           xFract="0.4793653"
                           y3="0.07041"
                           yFract="0.0081966"
                           z3="4.09898"
                           zFract="0.47717209"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74919"
                           xFract="0.9021018"
                           y3="4.80458"
                           yFract="0.55931268"
                           z3="4.05964"
                           zFract="0.47259243"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.56956"
                           xFract="0.53195344"
                           y3="0.26376"
                           yFract="0.03070493"
                           z3="0.51583"
                           zFract="0.06004901"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.05539"
                           xFract="0.70492248"
                           y3="1.54356"
                           yFract="0.17968952"
                           z3="2.29037"
                           zFract="0.26662747"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.07947"
                           xFract="0.70772569"
                           y3="7.16982"
                           yFract="0.83465595"
                           z3="6.52315"
                           zFract="0.75937554"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.05161"
                           xFract="0.23883284"
                           y3="6.46615"
                           yFract="0.75274003"
                           z3="7.25111"
                           zFract="0.84411911"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.44767"
                           xFract="0.86700113"
                           y3="3.96701"
                           yFract="0.46180915"
                           z3="8.31014"
                           zFract="0.96740333"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.71531"
                           xFract="0.31609575"
                           y3="5.92806"
                           yFract="0.69009969"
                           z3="1.8281"
                           zFract="0.21281351"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.57189"
                           xFract="0.06657509"
                           y3="7.27332"
                           yFract="0.84670463"
                           z3="4.30293"
                           zFract="0.5009144"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.41433"
                           xFract="0.16464555"
                           y3="3.19585"
                           yFract="0.37203657"
                           z3="6.65546"
                           zFract="0.77477806"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.59316"
                           xFract="0.06905118"
                           y3="8.48709"
                           yFract="0.98800251"
                           z3="8.53593"
                           zFract="0.99368809"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50147"
                           xFract="0.17478972"
                           y3="1.98198"
                           yFract="0.23072705"
                           z3="1.15341"
                           zFract="0.13427123"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.48197"
                           xFract="0.87099408"
                           y3="1.5753"
                           yFract="0.18338445"
                           z3="4.9158"
                           zFract="0.57226007"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.01998"
                           xFract="0.58438791"
                           y3="4.25597"
                           yFract="0.49544768"
                           z3="4.61704"
                           zFract="0.5374807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a47" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3O3O4/rB:;;;s3s4;s5;;;s3;;;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s4s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.50838"
                           xFract="0.17559413"
                           y3="2.77899"
                           yFract="0.32350889"
                           z3="2.86164"
                           zFract="0.33313038"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.42869"
                           xFract="0.63196683"
                           y3="5.23816"
                           yFract="0.60978677"
                           z3="3.09969"
                           zFract="0.36084235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26706"
                           xFract="0.84597589"
                           y3="5.30953"
                           yFract="0.61809512"
                           z3="0.93641"
                           zFract="0.10900973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.25998"
                           xFract="0.84515169"
                           y3="3.06241"
                           yFract="0.35650249"
                           z3="3.3492"
                           zFract="0.38988841"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.03262"
                           xFract="0.70227177"
                           y3="3.0860"
                           yFract="0.35924866"
                           z3="1.19184"
                           zFract="0.13874495"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.77091"
                           xFract="0.90463027"
                           y3="1.34116"
                           yFract="0.15612765"
                           z3="1.05378"
                           zFract="0.12267306"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.01635"
                           xFract="0.70037774"
                           y3="0.37992"
                           yFract="0.0442274"
                           z3="4.18464"
                           zFract="0.48714398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.93167"
                           xFract="0.69051993"
                           y3="8.11251"
                           yFract="0.94439675"
                           z3="1.53695"
                           zFract="0.17892004"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06576"
                           xFract="0.93895447"
                           y3="6.75842"
                           yFract="0.78676389"
                           z3="3.05739"
                           zFract="0.3559181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.09028"
                           xFract="0.35974691"
                           y3="8.05201"
                           yFract="0.9373538"
                           z3="8.12123"
                           zFract="0.94541187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87234"
                           xFract="0.21796359"
                           y3="7.54526"
                           yFract="0.87836182"
                           z3="5.7793"
                           zFract="0.67278218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.19787"
                           xFract="0.37227172"
                           y3="4.57346"
                           yFract="0.53240745"
                           z3="4.28315"
                           zFract="0.49861177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03447"
                           xFract="0.00401274"
                           y3="5.49392"
                           yFract="0.63956041"
                           z3="7.68079"
                           zFract="0.89413919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.25355"
                           xFract="0.84440316"
                           y3="2.18726"
                           yFract="0.25462418"
                           z3="6.65074"
                           zFract="0.7742286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.15703"
                           xFract="0.48392983"
                           y3="3.24551"
                           yFract="0.3778176"
                           z3="5.96684"
                           zFract="0.69461416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.14774"
                           xFract="0.36643596"
                           y3="7.30682"
                           yFract="0.85060444"
                           z3="3.13857"
                           zFract="0.36536846"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2891"
                           xFract="0.15006722"
                           y3="6.97316"
                           yFract="0.81176228"
                           z3="1.15831"
                           zFract="0.13484165"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24537"
                           xFract="0.37780131"
                           y3="4.05011"
                           yFract="0.47148302"
                           z3="1.27537"
                           zFract="0.14846888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.24732"
                           xFract="0.14520351"
                           y3="5.07641"
                           yFract="0.59095707"
                           z3="3.22427"
                           zFract="0.37534501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19343"
                           xFract="0.60457964"
                           y3="5.9465"
                           yFract="0.69224633"
                           z3="7.78155"
                           zFract="0.9058689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.93125"
                           xFract="0.80688344"
                           y3="5.73095"
                           yFract="0.66715364"
                           z3="5.52541"
                           zFract="0.64322623"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54402"
                           xFract="0.29615547"
                           y3="4.7357"
                           yFract="0.5512942"
                           z3="7.82937"
                           zFract="0.91143574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33741"
                           xFract="0.03927871"
                           y3="3.90717"
                           yFract="0.45484303"
                           z3="5.30137"
                           zFract="0.6171452"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.03537"
                           xFract="0.3533547"
                           y3="0.89441"
                           yFract="0.10412041"
                           z3="5.55685"
                           zFract="0.64688624"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.14341"
                           xFract="0.1331071"
                           y3="1.22288"
                           yFract="0.14235839"
                           z3="7.05193"
                           zFract="0.82093209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28974"
                           xFract="0.49937892"
                           y3="6.83309"
                           yFract="0.7954564"
                           z3="5.55184"
                           zFract="0.64630301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49894"
                           xFract="0.87296959"
                           y3="7.84379"
                           yFract="0.91311441"
                           z3="7.93891"
                           zFract="0.92418756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81485"
                           xFract="0.56050824"
                           y3="2.9282"
                           yFract="0.34087879"
                           z3="3.03388"
                           zFract="0.35318125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71101"
                           xFract="0.08277038"
                           y3="3.36057"
                           yFract="0.39121202"
                           z3="0.28493"
                           zFract="0.03316938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.34168"
                           xFract="0.38901299"
                           y3="1.6258"
                           yFract="0.18926328"
                           z3="1.50916"
                           zFract="0.17568494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.91041"
                           xFract="0.57163261"
                           y3="1.46545"
                           yFract="0.17059655"
                           z3="7.35025"
                           zFract="0.85566024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.42762"
                           xFract="0.04978027"
                           y3="0.66365"
                           yFract="0.07725709"
                           z3="4.67031"
                           zFract="0.54368199"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.44136"
                           xFract="0.74985417"
                           y3="6.47289"
                           yFract="0.75352465"
                           z3="2.05585"
                           zFract="0.23932643"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35172"
                           xFract="0.50659416"
                           y3="4.07525"
                           yFract="0.47440963"
                           z3="8.19639"
                           zFract="0.95416142"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.11037"
                           xFract="0.47849803"
                           y3="0.07382"
                           yFract="0.00859356"
                           z3="4.11125"
                           zFract="0.47860048"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.74167"
                           xFract="0.90122638"
                           y3="4.80384"
                           yFract="0.55922654"
                           z3="4.06023"
                           zFract="0.47266111"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.56523"
                           xFract="0.53144938"
                           y3="0.27173"
                           yFract="0.03163274"
                           z3="0.5242"
                           zFract="0.06102338"/>
                     <atom elementType="O"
                           id="a38"
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                           xFract="0.706054"
                           y3="1.54587"
                           yFract="0.17995844"
                           z3="2.29269"
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                           xFract="0.23871759"
                           y3="6.47759"
                           yFract="0.75407179"
                           z3="7.25142"
                           zFract="0.8441552"/>
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                           xFract="0.86655644"
                           y3="3.97067"
                           yFract="0.46223522"
                           z3="8.3203"
                           zFract="0.96858608"/>
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                           x3="2.71322"
                           xFract="0.31585245"
                           y3="5.93479"
                           yFract="0.69088314"
                           z3="1.83563"
                           zFract="0.21369009"/>
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                           y3="7.27653"
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                           z3="4.30249"
                           zFract="0.50086318"/>
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                           x3="1.40344"
                           xFract="0.16337782"
                           y3="3.20638"
                           yFract="0.37326239"
                           z3="6.65822"
                           zFract="0.77509936"/>
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                           x3="0.59892"
                           xFract="0.06972171"
                           y3="8.47806"
                           yFract="0.9869513"
                           z3="8.53611"
                           zFract="0.99370904"/>
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                           x3="1.50215"
                           xFract="0.17486889"
                           y3="1.98352"
                           yFract="0.23090632"
                           z3="1.15531"
                           zFract="0.13449241"/>
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                           id="a47"
                           x3="7.48026"
                           xFract="0.87079501"
                           y3="1.56747"
                           yFract="0.18247294"
                           z3="4.92233"
                           zFract="0.57302024"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.0169"
                           xFract="0.58402936"
                           y3="4.26027"
                           yFract="0.49594825"
                           z3="4.60658"
                           zFract="0.53626303"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3OO4/rB:;;;s3s4;s5;;;s3;;s10;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.50459"
                           xFract="0.17515293"
                           y3="2.78264"
                           yFract="0.3239338"
                           z3="2.86086"
                           zFract="0.33303958"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.42225"
                           xFract="0.63121713"
                           y3="5.23777"
                           yFract="0.60974137"
                           z3="3.09941"
                           zFract="0.36080975"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.2678"
                           xFract="0.84606203"
                           y3="5.30641"
                           yFract="0.61773192"
                           z3="0.93219"
                           zFract="0.10851847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.26934"
                           xFract="0.84624131"
                           y3="3.06719"
                           yFract="0.35705895"
                           z3="3.35166"
                           zFract="0.39017478"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.02583"
                           xFract="0.70148133"
                           y3="3.08129"
                           yFract="0.35870036"
                           z3="1.19462"
                           zFract="0.13906858"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.76874"
                           xFract="0.90437766"
                           y3="1.34194"
                           yFract="0.15621845"
                           z3="1.04883"
                           zFract="0.12209682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.02488"
                           xFract="0.70137073"
                           y3="0.38091"
                           yFract="0.04434265"
                           z3="4.18917"
                           zFract="0.48767133"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.93695"
                           xFract="0.69113459"
                           y3="8.10998"
                           yFract="0.94410223"
                           z3="1.54073"
                           zFract="0.17936008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0664"
                           xFract="0.93902897"
                           y3="6.76044"
                           yFract="0.78699904"
                           z3="3.06508"
                           zFract="0.35681332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08869"
                           xFract="0.35956181"
                           y3="8.05747"
                           yFract="0.93798941"
                           z3="8.11108"
                           zFract="0.94423028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86586"
                           xFract="0.21720924"
                           y3="7.54426"
                           yFract="0.8782454"
                           z3="5.78285"
                           zFract="0.67319544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20159"
                           xFract="0.37270477"
                           y3="4.58069"
                           yFract="0.53324911"
                           z3="4.29602"
                           zFract="0.50010999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02917"
                           xFract="0.00339575"
                           y3="5.49799"
                           yFract="0.64003421"
                           z3="7.68255"
                           zFract="0.89434408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.26223"
                           xFract="0.84541362"
                           y3="2.17927"
                           yFract="0.25369405"
                           z3="6.65432"
                           zFract="0.77464535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.15266"
                           xFract="0.48342111"
                           y3="3.25231"
                           yFract="0.37860921"
                           z3="5.96867"
                           zFract="0.69482719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15288"
                           xFract="0.36703432"
                           y3="7.30438"
                           yFract="0.8503204"
                           z3="3.13659"
                           zFract="0.36513797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28816"
                           xFract="0.1499578"
                           y3="6.9770"
                           yFract="0.81220931"
                           z3="1.15349"
                           zFract="0.13428054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24492"
                           xFract="0.37774892"
                           y3="4.05719"
                           yFract="0.47230722"
                           z3="1.26989"
                           zFract="0.14783094"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.24429"
                           xFract="0.14485078"
                           y3="5.07127"
                           yFract="0.59035871"
                           z3="3.22241"
                           zFract="0.37512848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19438"
                           xFract="0.60469024"
                           y3="5.94155"
                           yFract="0.69167009"
                           z3="7.77288"
                           zFract="0.90485961"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.93616"
                           xFract="0.80745502"
                           y3="5.7287"
                           yFract="0.66689171"
                           z3="5.53043"
                           zFract="0.64381062"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54309"
                           xFract="0.29604721"
                           y3="4.7399"
                           yFract="0.55178313"
                           z3="7.83084"
                           zFract="0.91160687"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.33881"
                           xFract="0.03944168"
                           y3="3.9088"
                           yFract="0.45503278"
                           z3="5.29864"
                           zFract="0.61682739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.03151"
                           xFract="0.35290535"
                           y3="0.89685"
                           yFract="0.10440446"
                           z3="5.55179"
                           zFract="0.64629719"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1402"
                           xFract="0.13273342"
                           y3="1.22192"
                           yFract="0.14224664"
                           z3="7.04644"
                           zFract="0.82029298"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.28261"
                           xFract="0.4985489"
                           y3="6.81826"
                           yFract="0.79373"
                           z3="5.55078"
                           zFract="0.64617962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.49337"
                           xFract="0.87232118"
                           y3="7.84748"
                           yFract="0.91354397"
                           z3="7.93625"
                           zFract="0.9238779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81699"
                           xFract="0.56075736"
                           y3="2.92793"
                           yFract="0.34084736"
                           z3="3.02982"
                           zFract="0.35270861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.71736"
                           xFract="0.0835096"
                           y3="3.35852"
                           yFract="0.39097337"
                           z3="0.28418"
                           zFract="0.03308208"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33962"
                           xFract="0.38877318"
                           y3="1.62228"
                           yFract="0.18885351"
                           z3="1.50648"
                           zFract="0.17537295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.9140"
                           xFract="0.57205053"
                           y3="1.46467"
                           yFract="0.17050575"
                           z3="7.35029"
                           zFract="0.85566489"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.43479"
                           xFract="0.05061495"
                           y3="0.64905"
                           yFract="0.07555747"
                           z3="4.67492"
                           zFract="0.54421865"/>
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                           id="a33"
                           x3="6.43427"
                           xFract="0.74902881"
                           y3="6.46537"
                           yFract="0.75264923"
                           z3="2.05325"
                           zFract="0.23902376"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35077"
                           xFract="0.50648357"
                           y3="4.08428"
                           yFract="0.47546083"
                           z3="8.20171"
                           zFract="0.95478074"/>
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                           id="a35"
                           x3="4.10286"
                           xFract="0.47762378"
                           y3="0.07685"
                           yFract="0.00894629"
                           z3="4.12345"
                           zFract="0.48002071"/>
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                           id="a36"
                           x3="7.73478"
                           xFract="0.90042429"
                           y3="4.80276"
                           yFract="0.55910081"
                           z3="4.06116"
                           zFract="0.47276938"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.56004"
                           xFract="0.5308452"
                           y3="0.2802"
                           yFract="0.03261875"
                           z3="0.53172"
                           zFract="0.0618988"/>
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                           id="a38"
                           x3="6.07542"
                           xFract="0.70725422"
                           y3="1.54794"
                           yFract="0.18019941"
                           z3="2.29526"
                           zFract="0.26719672"/>
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                           id="a39"
                           x3="6.09227"
                           xFract="0.70921577"
                           y3="7.19674"
                           yFract="0.83778977"
                           z3="6.5225"
                           zFract="0.75929987"/>
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                           id="a40"
                           x3="2.04951"
                           xFract="0.23858838"
                           y3="6.48879"
                           yFract="0.75537561"
                           z3="7.2522"
                           zFract="0.844246"/>
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                           x3="7.44045"
                           xFract="0.86616063"
                           y3="3.97379"
                           yFract="0.46259843"
                           z3="8.32985"
                           zFract="0.96969782"/>
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                           id="a42"
                           x3="2.7107"
                           xFract="0.31555909"
                           y3="5.94162"
                           yFract="0.69167824"
                           z3="1.84373"
                           zFract="0.21463303"/>
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                           x3="0.59148"
                           xFract="0.06885561"
                           y3="7.28044"
                           yFract="0.84753349"
                           z3="4.30282"
                           zFract="0.5009016"/>
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                           id="a44"
                           x3="1.39272"
                           xFract="0.16212988"
                           y3="3.21653"
                           yFract="0.37444397"
                           z3="6.66097"
                           zFract="0.7754195"/>
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                           xFract="0.07031076"
                           y3="8.46914"
                           yFract="0.9859129"
                           z3="8.53651"
                           zFract="0.99375561"/>
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                           x3="1.50313"
                           xFract="0.17498297"
                           y3="1.98467"
                           yFract="0.2310402"
                           z3="1.15783"
                           zFract="0.13478577"/>
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                           x3="7.47772"
                           xFract="0.87049932"
                           y3="1.5600"
                           yFract="0.18160334"
                           z3="4.92841"
                           zFract="0.57372803"/>
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                           x3="5.01388"
                           xFract="0.5836778"
                           y3="4.26421"
                           yFract="0.49640692"
                           z3="4.59655"
                           zFract="0.53509541"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.50086"
                           xFract="0.17471871"
                           y3="2.78622"
                           yFract="0.32435055"
                           z3="2.86017"
                           zFract="0.33295925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.41594"
                           xFract="0.63048257"
                           y3="5.23758"
                           yFract="0.60971925"
                           z3="3.09904"
                           zFract="0.36076668"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26843"
                           xFract="0.84613537"
                           y3="5.30334"
                           yFract="0.61737453"
                           z3="0.92812"
                           zFract="0.10804468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.27867"
                           xFract="0.84732744"
                           y3="3.07185"
                           yFract="0.35760143"
                           z3="3.3541"
                           zFract="0.39045883"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.01917"
                           xFract="0.70070602"
                           y3="3.07678"
                           yFract="0.35817534"
                           z3="1.19695"
                           zFract="0.13933982"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.76672"
                           xFract="0.90414251"
                           y3="1.34259"
                           yFract="0.15629412"
                           z3="1.04392"
                           zFract="0.12152523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.03328"
                           xFract="0.7023486"
                           y3="0.38196"
                           yFract="0.04446488"
                           z3="4.19375"
                           zFract="0.4882045"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.94211"
                           xFract="0.69173528"
                           y3="8.10764"
                           yFract="0.94382982"
                           z3="1.54444"
                           zFract="0.17979197"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0668"
                           xFract="0.93907554"
                           y3="6.76252"
                           yFract="0.78724118"
                           z3="3.07253"
                           zFract="0.35768059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08717"
                           xFract="0.35938487"
                           y3="8.06282"
                           yFract="0.93861222"
                           z3="8.10099"
                           zFract="0.94305568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85928"
                           xFract="0.21644325"
                           y3="7.5431"
                           yFract="0.87811037"
                           z3="5.78626"
                           zFract="0.67359241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20513"
                           xFract="0.37311687"
                           y3="4.5879"
                           yFract="0.53408844"
                           z3="4.30871"
                           zFract="0.50158727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02408"
                           xFract="0.00280321"
                           y3="5.50209"
                           yFract="0.6405115"
                           z3="7.68412"
                           zFract="0.89452684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.27078"
                           xFract="0.84640894"
                           y3="2.17143"
                           yFract="0.25278138"
                           z3="6.65801"
                           zFract="0.77507492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.14836"
                           xFract="0.48292054"
                           y3="3.25898"
                           yFract="0.37938568"
                           z3="5.97068"
                           zFract="0.69506118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.15808"
                           xFract="0.36763967"
                           y3="7.30196"
                           yFract="0.85003868"
                           z3="3.13467"
                           zFract="0.36491445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28717"
                           xFract="0.14984255"
                           y3="6.98089"
                           yFract="0.81266215"
                           z3="1.14859"
                           zFract="0.13371012"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24456"
                           xFract="0.37770701"
                           y3="4.06422"
                           yFract="0.4731256"
                           z3="1.2647"
                           zFract="0.14722676"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.24124"
                           xFract="0.14449573"
                           y3="5.06632"
                           yFract="0.58978246"
                           z3="3.22048"
                           zFract="0.3749038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19532"
                           xFract="0.60479966"
                           y3="5.93654"
                           yFract="0.69108686"
                           z3="7.76422"
                           zFract="0.90385148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.9410"
                           xFract="0.80801846"
                           y3="5.72658"
                           yFract="0.66664492"
                           z3="5.53544"
                           zFract="0.64439385"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54215"
                           xFract="0.29593778"
                           y3="4.74411"
                           yFract="0.55227323"
                           z3="7.83202"
                           zFract="0.91174424"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34026"
                           xFract="0.03961048"
                           y3="3.91045"
                           yFract="0.45522487"
                           z3="5.29592"
                           zFract="0.61651075"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02784"
                           xFract="0.35247812"
                           y3="0.89937"
                           yFract="0.10469782"
                           z3="5.54671"
                           zFract="0.64570582"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13704"
                           xFract="0.13236555"
                           y3="1.22103"
                           yFract="0.14214303"
                           z3="7.04112"
                           zFract="0.81967367"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.27557"
                           xFract="0.49772936"
                           y3="6.80365"
                           yFract="0.79202922"
                           z3="5.54971"
                           zFract="0.64605505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48783"
                           xFract="0.87167625"
                           y3="7.85113"
                           yFract="0.91396888"
                           z3="7.93348"
                           zFract="0.92355544"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81886"
                           xFract="0.56097505"
                           y3="2.92759"
                           yFract="0.34080777"
                           z3="3.02605"
                           zFract="0.35226974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72346"
                           xFract="0.08421971"
                           y3="3.35655"
                           yFract="0.39074404"
                           z3="0.28339"
                           zFract="0.03299011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33764"
                           xFract="0.38854268"
                           y3="1.61863"
                           yFract="0.1884286"
                           z3="1.5037"
                           zFract="0.17504932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.91754"
                           xFract="0.57246263"
                           y3="1.46378"
                           yFract="0.17040214"
                           z3="7.35047"
                           zFract="0.85568585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.44198"
                           xFract="0.05145195"
                           y3="0.63442"
                           yFract="0.07385435"
                           z3="4.67941"
                           zFract="0.54474134"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.42749"
                           xFract="0.74823953"
                           y3="6.45758"
                           yFract="0.75174238"
                           z3="2.05129"
                           zFract="0.23879559"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.3501"
                           xFract="0.50640558"
                           y3="4.09351"
                           yFract="0.47653532"
                           z3="8.20692"
                           zFract="0.95538724"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.09536"
                           xFract="0.47675068"
                           y3="0.0795"
                           yFract="0.00925479"
                           z3="4.13554"
                           zFract="0.48142813"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72855"
                           xFract="0.89969905"
                           y3="4.80139"
                           yFract="0.55894133"
                           z3="4.06244"
                           zFract="0.47291839"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.55404"
                           xFract="0.53014672"
                           y3="0.28912"
                           yFract="0.03365715"
                           z3="0.5384"
                           zFract="0.06267644"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.08634"
                           xFract="0.70852544"
                           y3="1.54974"
                           yFract="0.18040895"
                           z3="2.2981"
                           zFract="0.26752733"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.09881"
                           xFract="0.7099771"
                           y3="7.20932"
                           yFract="0.83925424"
                           z3="6.5229"
                           zFract="0.75934644"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04833"
                           xFract="0.23845101"
                           y3="6.49967"
                           yFract="0.75664218"
                           z3="7.2535"
                           zFract="0.84439734"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43748"
                           xFract="0.86581489"
                           y3="3.97627"
                           yFract="0.46288713"
                           z3="8.33872"
                           zFract="0.9707304"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.70775"
                           xFract="0.31521567"
                           y3="5.9485"
                           yFract="0.69247915"
                           z3="1.85235"
                           zFract="0.21563651"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.60264"
                           xFract="0.07015477"
                           y3="7.28498"
                           yFract="0.848062"
                           z3="4.30386"
                           zFract="0.50102267"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.38219"
                           xFract="0.16090405"
                           y3="3.22625"
                           yFract="0.3755755"
                           z3="6.66375"
                           zFract="0.77574312"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.60832"
                           xFract="0.07081599"
                           y3="8.46037"
                           yFract="0.98489197"
                           z3="8.53714"
                           zFract="0.99382895"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50439"
                           xFract="0.17512965"
                           y3="1.98542"
                           yFract="0.23112751"
                           z3="1.16097"
                           zFract="0.1351513"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.47447"
                           xFract="0.87012098"
                           y3="1.55285"
                           yFract="0.18077099"
                           z3="4.93401"
                           zFract="0.57437994"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.01096"
                           xFract="0.58333787"
                           y3="4.2677"
                           yFract="0.49681319"
                           z3="4.58705"
                           zFract="0.53398949"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a18" order="S"/>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;s1;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.49718"
                           xFract="0.17429032"
                           y3="2.78974"
                           yFract="0.32476033"
                           z3="2.85957"
                           zFract="0.3328894"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.40978"
                           xFract="0.62976547"
                           y3="5.23759"
                           yFract="0.60972042"
                           z3="3.09857"
                           zFract="0.36071197"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26892"
                           xFract="0.84619241"
                           y3="5.30034"
                           yFract="0.61702529"
                           z3="0.92422"
                           zFract="0.10759067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.28797"
                           xFract="0.84841007"
                           y3="3.07638"
                           yFract="0.35812878"
                           z3="3.35652"
                           zFract="0.39074055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.01265"
                           xFract="0.69994701"
                           y3="3.07247"
                           yFract="0.3576736"
                           z3="1.19882"
                           zFract="0.13955751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.76483"
                           xFract="0.90392249"
                           y3="1.34312"
                           yFract="0.15635582"
                           z3="1.03902"
                           zFract="0.12095481"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.04152"
                           xFract="0.70330784"
                           y3="0.38307"
                           yFract="0.0445941"
                           z3="4.19837"
                           zFract="0.48874232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.94713"
                           xFract="0.69231967"
                           y3="8.10551"
                           yFract="0.94358186"
                           z3="1.54806"
                           zFract="0.18021338"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06696"
                           xFract="0.93909417"
                           y3="6.76465"
                           yFract="0.78748913"
                           z3="3.07974"
                           zFract="0.35851992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08571"
                           xFract="0.3592149"
                           y3="8.06807"
                           yFract="0.93922338"
                           z3="8.09096"
                           zFract="0.94188806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85262"
                           xFract="0.21566794"
                           y3="7.54181"
                           yFract="0.87796019"
                           z3="5.78952"
                           zFract="0.67397191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.20848"
                           xFract="0.37350685"
                           y3="4.59509"
                           yFract="0.53492545"
                           z3="4.32121"
                           zFract="0.50304242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0192"
                           xFract="0.00223512"
                           y3="5.50623"
                           yFract="0.64099344"
                           z3="7.68551"
                           zFract="0.89468866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2792"
                           xFract="0.84738913"
                           y3="2.16374"
                           yFract="0.25188616"
                           z3="6.6618"
                           zFract="0.77551612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.14414"
                           xFract="0.48242928"
                           y3="3.26551"
                           yFract="0.38014585"
                           z3="5.97287"
                           zFract="0.69531613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16335"
                           xFract="0.36825316"
                           y3="7.29956"
                           yFract="0.84975929"
                           z3="3.13282"
                           zFract="0.36469909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28614"
                           xFract="0.14972264"
                           y3="6.98482"
                           yFract="0.81311965"
                           z3="1.14361"
                           zFract="0.13313038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24431"
                           xFract="0.37767791"
                           y3="4.07119"
                           yFract="0.47393699"
                           z3="1.2598"
                           zFract="0.14665634"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.23818"
                           xFract="0.1441395"
                           y3="5.06155"
                           yFract="0.58922718"
                           z3="3.21848"
                           zFract="0.37467098"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19625"
                           xFract="0.60490793"
                           y3="5.93145"
                           yFract="0.69049432"
                           z3="7.75555"
                           zFract="0.90284218"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.94576"
                           xFract="0.80857258"
                           y3="5.72458"
                           yFract="0.66641209"
                           z3="5.54046"
                           zFract="0.64497824"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.5412"
                           xFract="0.29582719"
                           y3="4.74833"
                           yFract="0.55276449"
                           z3="7.8329"
                           zFract="0.91184668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34175"
                           xFract="0.03978394"
                           y3="3.91213"
                           yFract="0.45542044"
                           z3="5.2932"
                           zFract="0.61619411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02435"
                           xFract="0.35207184"
                           y3="0.90199"
                           yFract="0.10500282"
                           z3="5.54164"
                           zFract="0.64511561"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13393"
                           xFract="0.13200351"
                           y3="1.22019"
                           yFract="0.14204525"
                           z3="7.03595"
                           zFract="0.81907182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.26864"
                           xFract="0.49692262"
                           y3="6.78926"
                           yFract="0.79035404"
                           z3="5.54861"
                           zFract="0.645927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.48233"
                           xFract="0.87103598"
                           y3="7.85473"
                           yFract="0.91438796"
                           z3="7.93061"
                           zFract="0.92322133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82046"
                           xFract="0.56116131"
                           y3="2.92717"
                           yFract="0.34075888"
                           z3="3.02258"
                           zFract="0.35186579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.72933"
                           xFract="0.08490305"
                           y3="3.35468"
                           yFract="0.39052635"
                           z3="0.28253"
                           zFract="0.03289"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33575"
                           xFract="0.38832266"
                           y3="1.61486"
                           yFract="0.18798973"
                           z3="1.5008"
                           zFract="0.17471173"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.92103"
                           xFract="0.57286891"
                           y3="1.46279"
                           yFract="0.17028689"
                           z3="7.35078"
                           zFract="0.85572193"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.44916"
                           xFract="0.05228779"
                           y3="0.61979"
                           yFract="0.07215124"
                           z3="4.68378"
                           zFract="0.54525007"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.42106"
                           xFract="0.747491"
                           y3="6.44956"
                           yFract="0.75080875"
                           z3="2.04996"
                           zFract="0.23864076"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.34973"
                           xFract="0.5063625"
                           y3="4.10293"
                           yFract="0.47763192"
                           z3="8.2120"
                           zFract="0.95597862"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.08795"
                           xFract="0.47588807"
                           y3="0.08174"
                           yFract="0.00951555"
                           z3="4.14745"
                           zFract="0.4828146"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72298"
                           xFract="0.89905063"
                           y3="4.79976"
                           yFract="0.55875158"
                           z3="4.06404"
                           zFract="0.47310465"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.5473"
                           xFract="0.5293621"
                           y3="0.29844"
                           yFract="0.03474212"
                           z3="0.54427"
                           zFract="0.06335978"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.09784"
                           xFract="0.70986418"
                           y3="1.55128"
                           yFract="0.18058823"
                           z3="2.30123"
                           zFract="0.2678917"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.10542"
                           xFract="0.71074659"
                           y3="7.22125"
                           yFract="0.84064304"
                           z3="6.52376"
                           zFract="0.75944655"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04711"
                           xFract="0.23830899"
                           y3="6.51015"
                           yFract="0.75786218"
                           z3="7.25535"
                           zFract="0.8446127"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43499"
                           xFract="0.86552502"
                           y3="3.97802"
                           yFract="0.46309085"
                           z3="8.34683"
                           zFract="0.9716745"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.70435"
                           xFract="0.31481987"
                           y3="5.95541"
                           yFract="0.69328356"
                           z3="1.86146"
                           zFract="0.21669702"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.61464"
                           xFract="0.07155172"
                           y3="7.29009"
                           yFract="0.84865687"
                           z3="4.30556"
                           zFract="0.50122057"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.37187"
                           xFract="0.15970268"
                           y3="3.23554"
                           yFract="0.37665697"
                           z3="6.66659"
                           zFract="0.77607373"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.61191"
                           xFract="0.07123391"
                           y3="8.45177"
                           yFract="0.98389082"
                           z3="8.53798"
                           zFract="0.99392673"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50594"
                           xFract="0.17531009"
                           y3="1.98574"
                           yFract="0.23116476"
                           z3="1.16473"
                           zFract="0.13558901"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.47062"
                           xFract="0.8696728"
                           y3="1.54599"
                           yFract="0.1799724"
                           z3="4.93912"
                           zFract="0.57497481"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.00814"
                           xFract="0.58300959"
                           y3="4.27069"
                           yFract="0.49716127"
                           z3="4.57814"
                           zFract="0.53295226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.49356"
                           xFract="0.1738689"
                           y3="2.79318"
                           yFract="0.32516078"
                           z3="2.85906"
                           zFract="0.33283003"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.40376"
                           xFract="0.62906466"
                           y3="5.23782"
                           yFract="0.60974719"
                           z3="3.09799"
                           zFract="0.36064445"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26927"
                           xFract="0.84623316"
                           y3="5.29743"
                           yFract="0.61668653"
                           z3="0.92053"
                           zFract="0.10716111"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.29723"
                           xFract="0.84948805"
                           y3="3.08077"
                           yFract="0.35863983"
                           z3="3.35891"
                           zFract="0.39101877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.00626"
                           xFract="0.69920314"
                           y3="3.06836"
                           yFract="0.35719515"
                           z3="1.20023"
                           zFract="0.13972165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.76307"
                           xFract="0.9037176"
                           y3="1.34352"
                           yFract="0.15640239"
                           z3="1.03415"
                           zFract="0.12038788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0496"
                           xFract="0.70424845"
                           y3="0.38421"
                           yFract="0.04472681"
                           z3="4.20303"
                           zFract="0.48928481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.9520"
                           xFract="0.6928866"
                           y3="8.10357"
                           yFract="0.94335602"
                           z3="1.55159"
                           zFract="0.18062431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06688"
                           xFract="0.93908485"
                           y3="6.76684"
                           yFract="0.78774408"
                           z3="3.08672"
                           zFract="0.35933248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08432"
                           xFract="0.35905309"
                           y3="8.07323"
                           yFract="0.93982407"
                           z3="8.08101"
                           zFract="0.94072976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84588"
                           xFract="0.21488332"
                           y3="7.5404"
                           yFract="0.87779605"
                           z3="5.79264"
                           zFract="0.67433512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21162"
                           xFract="0.37387239"
                           y3="4.60229"
                           yFract="0.53576362"
                           z3="4.33352"
                           zFract="0.50447546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01453"
                           xFract="0.00169147"
                           y3="5.5104"
                           yFract="0.64147888"
                           z3="7.68671"
                           zFract="0.89482835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2875"
                           xFract="0.84835536"
                           y3="2.1562"
                           yFract="0.25100841"
                           z3="6.66571"
                           zFract="0.77597129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.14001"
                           xFract="0.4819485"
                           y3="3.2719"
                           yFract="0.38088973"
                           z3="5.97524"
                           zFract="0.69559202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.16869"
                           xFract="0.3688748"
                           y3="7.29719"
                           yFract="0.84948339"
                           z3="3.13104"
                           zFract="0.36449188"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28507"
                           xFract="0.14959808"
                           y3="6.9888"
                           yFract="0.81358297"
                           z3="1.13855"
                           zFract="0.13254134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24415"
                           xFract="0.37765928"
                           y3="4.0781"
                           yFract="0.4747414"
                           z3="1.2552"
                           zFract="0.14612084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.23512"
                           xFract="0.14378328"
                           y3="5.05698"
                           yFract="0.58869517"
                           z3="3.21642"
                           zFract="0.37443117"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19718"
                           xFract="0.60501619"
                           y3="5.92632"
                           yFract="0.68989713"
                           z3="7.74689"
                           zFract="0.90183405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.95045"
                           xFract="0.80911856"
                           y3="5.72273"
                           yFract="0.66619673"
                           z3="5.54548"
                           zFract="0.64556263"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.54022"
                           xFract="0.2957131"
                           y3="4.75257"
                           yFract="0.55325807"
                           z3="7.83347"
                           zFract="0.91191303"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34328"
                           xFract="0.03996205"
                           y3="3.91383"
                           yFract="0.45561834"
                           z3="5.29047"
                           zFract="0.6158763"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.02103"
                           xFract="0.35168535"
                           y3="0.9047"
                           yFract="0.1053183"
                           z3="5.53656"
                           zFract="0.64452423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.13087"
                           xFract="0.13164729"
                           y3="1.21942"
                           yFract="0.14195561"
                           z3="7.03094"
                           zFract="0.81848859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2618"
                           xFract="0.49612636"
                           y3="6.77509"
                           yFract="0.78870448"
                           z3="5.54749"
                           zFract="0.64579662"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47687"
                           xFract="0.87040037"
                           y3="7.85828"
                           yFract="0.91480123"
                           z3="7.92764"
                           zFract="0.92287559"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82178"
                           xFract="0.56131498"
                           y3="2.92667"
                           yFract="0.34070068"
                           z3="3.01941"
                           zFract="0.35149676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.73496"
                           xFract="0.08555846"
                           y3="3.3529"
                           yFract="0.39031913"
                           z3="0.28161"
                           zFract="0.0327829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33394"
                           xFract="0.38811195"
                           y3="1.61098"
                           yFract="0.18753805"
                           z3="1.49781"
                           zFract="0.17436366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.92447"
                           xFract="0.57326937"
                           y3="1.46169"
                           yFract="0.17015884"
                           z3="7.35122"
                           zFract="0.85577316"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.4563"
                           xFract="0.05311898"
                           y3="0.60518"
                           yFract="0.07045046"
                           z3="4.68803"
                           zFract="0.54574482"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.41501"
                           xFract="0.7467867"
                           y3="6.44131"
                           yFract="0.74984835"
                           z3="2.04925"
                           zFract="0.23855811"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.34967"
                           xFract="0.50635552"
                           y3="4.11253"
                           yFract="0.47874948"
                           z3="8.21692"
                           zFract="0.95655137"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.0807"
                           xFract="0.47504408"
                           y3="0.08353"
                           yFract="0.00972393"
                           z3="4.15914"
                           zFract="0.48417546"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71809"
                           xFract="0.89848137"
                           y3="4.79792"
                           yFract="0.55853738"
                           z3="4.06599"
                           zFract="0.47333165"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.53987"
                           xFract="0.52849716"
                           y3="0.3081"
                           yFract="0.03586666"
                           z3="0.54934"
                           zFract="0.06394999"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.10994"
                           xFract="0.71127277"
                           y3="1.55252"
                           yFract="0.18073258"
                           z3="2.30464"
                           zFract="0.26828867"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.11205"
                           xFract="0.7115184"
                           y3="7.23249"
                           yFract="0.84195151"
                           z3="6.52507"
                           zFract="0.75959905"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04588"
                           xFract="0.2381658"
                           y3="6.52017"
                           yFract="0.75902863"
                           z3="7.25779"
                           zFract="0.84489674"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43298"
                           xFract="0.86529103"
                           y3="3.97897"
                           yFract="0.46320144"
                           z3="8.35411"
                           zFract="0.97252199"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.70048"
                           xFract="0.31436936"
                           y3="5.96229"
                           yFract="0.69408448"
                           z3="1.87102"
                           zFract="0.21780993"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.62744"
                           xFract="0.0730418"
                           y3="7.29569"
                           yFract="0.84930877"
                           z3="4.30783"
                           zFract="0.50148482"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.36177"
                           xFract="0.15852691"
                           y3="3.24438"
                           yFract="0.37768606"
                           z3="6.66951"
                           zFract="0.77641366"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.61471"
                           xFract="0.07155987"
                           y3="8.44337"
                           yFract="0.98291296"
                           z3="8.53901"
                           zFract="0.99404664"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.50774"
                           xFract="0.17551963"
                           y3="1.98563"
                           yFract="0.23115195"
                           z3="1.1691"
                           zFract="0.13609774"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.46629"
                           xFract="0.86916873"
                           y3="1.53939"
                           yFract="0.17920408"
                           z3="4.94373"
                           zFract="0.57551147"/>
                     <atom elementType="O"
                           id="a48"
                           x3="5.00546"
                           xFract="0.58269761"
                           y3="4.27311"
                           yFract="0.49744299"
                           z3="4.56991"
                           zFract="0.53199419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;;s13;s19;s15;s24;s11s20;;s2s4s5s12s18;;s1s18s28;s14s15s24;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.48998"
                           xFract="0.17345215"
                           y3="2.79654"
                           yFract="0.32555193"
                           z3="2.85865"
                           zFract="0.3327823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.39787"
                           xFract="0.628379"
                           y3="5.23828"
                           yFract="0.60980074"
                           z3="3.09729"
                           zFract="0.36056296"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26948"
                           xFract="0.84625761"
                           y3="5.29463"
                           yFract="0.61636058"
                           z3="0.91707"
                           zFract="0.10675832"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.30645"
                           xFract="0.85056137"
                           y3="3.0850"
                           yFract="0.35913225"
                           z3="3.36128"
                           zFract="0.39129467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="6.00001"
                           xFract="0.69847556"
                           y3="3.06445"
                           yFract="0.35673998"
                           z3="1.20115"
                           zFract="0.13982875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.76145"
                           xFract="0.90352901"
                           y3="1.34379"
                           yFract="0.15643382"
                           z3="1.02929"
                           zFract="0.11982212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.0575"
                           xFract="0.70516811"
                           y3="0.38539"
                           yFract="0.04486417"
                           z3="4.20774"
                           zFract="0.48983311"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.95674"
                           xFract="0.69343839"
                           y3="8.10184"
                           yFract="0.94315463"
                           z3="1.55504"
                           zFract="0.18102594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06655"
                           xFract="0.93904644"
                           y3="6.76908"
                           yFract="0.78800484"
                           z3="3.09348"
                           zFract="0.36011943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08299"
                           xFract="0.35889826"
                           y3="8.0783"
                           yFract="0.94041428"
                           z3="8.07112"
                           zFract="0.93957844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83907"
                           xFract="0.21409055"
                           y3="7.53886"
                           yFract="0.87761678"
                           z3="5.79562"
                           zFract="0.67468203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21451"
                           xFract="0.37420882"
                           y3="4.6095"
                           yFract="0.53660295"
                           z3="4.34565"
                           zFract="0.50588754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01007"
                           xFract="0.00117227"
                           y3="5.5146"
                           yFract="0.64196782"
                           z3="7.68773"
                           zFract="0.89494709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.29568"
                           xFract="0.84930761"
                           y3="2.1488"
                           yFract="0.25014696"
                           z3="6.66974"
                           zFract="0.77644043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.13597"
                           xFract="0.48147819"
                           y3="3.27815"
                           yFract="0.38161731"
                           z3="5.97781"
                           zFract="0.6958912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.17411"
                           xFract="0.36950576"
                           y3="7.29486"
                           yFract="0.84921215"
                           z3="3.12934"
                           zFract="0.36429398"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28398"
                           xFract="0.14947119"
                           y3="6.99281"
                           yFract="0.81404979"
                           z3="1.13341"
                           zFract="0.13194298"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24409"
                           xFract="0.3776523"
                           y3="4.08495"
                           yFract="0.47553883"
                           z3="1.25092"
                           zFract="0.1456226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.23206"
                           xFract="0.14342706"
                           y3="5.0526"
                           yFract="0.58818529"
                           z3="3.21429"
                           zFract="0.37418321"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19811"
                           xFract="0.60512445"
                           y3="5.92113"
                           yFract="0.68929295"
                           z3="7.73822"
                           zFract="0.90082475"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.95506"
                           xFract="0.80965522"
                           y3="5.72102"
                           yFract="0.66599766"
                           z3="5.55052"
                           zFract="0.64614935"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.5392"
                           xFract="0.29559436"
                           y3="4.75684"
                           yFract="0.55375516"
                           z3="7.83374"
                           zFract="0.91194447"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34483"
                           xFract="0.04014249"
                           y3="3.91556"
                           yFract="0.45581973"
                           z3="5.28773"
                           zFract="0.61555733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01787"
                           xFract="0.35131749"
                           y3="0.90751"
                           yFract="0.10564542"
                           z3="5.5315"
                           zFract="0.64393518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12787"
                           xFract="0.13129805"
                           y3="1.21871"
                           yFract="0.14187295"
                           z3="7.02609"
                           zFract="0.81792399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25506"
                           xFract="0.49534174"
                           y3="6.76113"
                           yFract="0.78707936"
                           z3="5.54635"
                           zFract="0.64566391"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.47146"
                           xFract="0.86977058"
                           y3="7.86181"
                           yFract="0.91521216"
                           z3="7.92457"
                           zFract="0.9225182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82284"
                           xFract="0.56143837"
                           y3="2.92608"
                           yFract="0.34063199"
                           z3="3.01655"
                           zFract="0.35116382"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74035"
                           xFract="0.08618592"
                           y3="3.35122"
                           yFract="0.39012356"
                           z3="0.28063"
                           zFract="0.03266881"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33221"
                           xFract="0.38791056"
                           y3="1.6070"
                           yFract="0.18707473"
                           z3="1.49472"
                           zFract="0.17400394"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.92786"
                           xFract="0.573664"
                           y3="1.46048"
                           yFract="0.17001798"
                           z3="7.35178"
                           zFract="0.85583835"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.46337"
                           xFract="0.05394201"
                           y3="0.59063"
                           yFract="0.06875666"
                           z3="4.69218"
                           zFract="0.54622793"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.40938"
                           xFract="0.7461313"
                           y3="6.4329"
                           yFract="0.74886932"
                           z3="2.04914"
                           zFract="0.2385453"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.34995"
                           xFract="0.50638811"
                           y3="4.12232"
                           yFract="0.47988916"
                           z3="8.22168"
                           zFract="0.95710549"/>
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                           x3="4.07367"
                           xFract="0.4742257"
                           y3="0.08487"
                           yFract="0.00987992"
                           z3="4.17056"
                           zFract="0.48550489"/>
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                           x3="7.71391"
                           xFract="0.89799477"
                           y3="4.79592"
                           yFract="0.55830455"
                           z3="4.06826"
                           zFract="0.47359591"/>
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                           x3="2.04468"
                           xFract="0.2380261"
                           y3="6.52967"
                           yFract="0.76013455"
                           z3="7.26086"
                           zFract="0.84525413"/>
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                           x3="7.43148"
                           xFract="0.86511641"
                           y3="3.97904"
                           yFract="0.46320959"
                           z3="8.36051"
                           zFract="0.97326703"/>
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                           id="a42"
                           x3="2.69612"
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                           y3="5.96912"
                           yFract="0.69487958"
                           z3="1.88097"
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                           z3="4.31056"
                           zFract="0.50180263"/>
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                           zFract="0.99418983"/>
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                           xFract="0.17575595"
                           y3="1.98509"
                           yFract="0.23108909"
                           z3="1.17408"
                           zFract="0.13667747"/>
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                           x3="7.4616"
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                           y3="1.53301"
                           yFract="0.17846137"
                           z3="4.94782"
                           zFract="0.5759876"/>
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                           id="a48"
                           x3="5.00295"
                           xFract="0.58240541"
                           y3="4.2749"
                           yFract="0.49765136"
                           z3="4.56241"
                           zFract="0.53112109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a28" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O3O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;;s13;s19;s15;s24;s11s12s20;;s2s4s5s12s18;;s1s18s28;s14s15;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.48645"
                           xFract="0.17304121"
                           y3="2.79983"
                           yFract="0.32593493"
                           z3="2.85832"
                           zFract="0.33274389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.39212"
                           xFract="0.62770962"
                           y3="5.23896"
                           yFract="0.6098799"
                           z3="3.09645"
                           zFract="0.36046517"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26954"
                           xFract="0.84626459"
                           y3="5.29195"
                           yFract="0.61604859"
                           z3="0.91386"
                           zFract="0.10638463"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.31563"
                           xFract="0.85163004"
                           y3="3.08909"
                           yFract="0.35960838"
                           z3="3.36361"
                           zFract="0.39156591"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.99389"
                           xFract="0.69776311"
                           y3="3.06074"
                           yFract="0.35630809"
                           z3="1.2016"
                           zFract="0.13988114"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75996"
                           xFract="0.90335556"
                           y3="1.34394"
                           yFract="0.15645128"
                           z3="1.02444"
                           zFract="0.11925752"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.06523"
                           xFract="0.70606797"
                           y3="0.3866"
                           yFract="0.04500503"
                           z3="4.21248"
                           zFract="0.4903849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.96132"
                           xFract="0.69397156"
                           y3="8.10031"
                           yFract="0.94297652"
                           z3="1.55841"
                           zFract="0.18141825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06599"
                           xFract="0.93898125"
                           y3="6.77138"
                           yFract="0.78827259"
                           z3="3.10004"
                           zFract="0.36088309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08175"
                           xFract="0.35875391"
                           y3="8.0833"
                           yFract="0.94099634"
                           z3="8.06129"
                           zFract="0.93843411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83221"
                           xFract="0.21329196"
                           y3="7.5372"
                           yFract="0.87742353"
                           z3="5.79847"
                           zFract="0.6750138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21715"
                           xFract="0.37451615"
                           y3="4.61674"
                           yFract="0.53744578"
                           z3="4.35758"
                           zFract="0.50727634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00581"
                           xFract="0.00067636"
                           y3="5.51885"
                           yFract="0.64246257"
                           z3="7.68856"
                           zFract="0.89504371"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.30375"
                           xFract="0.85024706"
                           y3="2.14154"
                           yFract="0.24930181"
                           z3="6.67389"
                           zFract="0.77692355"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.13201"
                           xFract="0.4810172"
                           y3="3.28427"
                           yFract="0.38232975"
                           z3="5.98057"
                           zFract="0.6962125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.1796"
                           xFract="0.37014486"
                           y3="7.29259"
                           yFract="0.8489479"
                           z3="3.12773"
                           zFract="0.36410655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28286"
                           xFract="0.14934081"
                           y3="6.99685"
                           yFract="0.81452009"
                           z3="1.12821"
                           zFract="0.13133763"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24413"
                           xFract="0.37765696"
                           y3="4.09175"
                           yFract="0.47633043"
                           z3="1.24695"
                           zFract="0.14516044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.22901"
                           xFract="0.143072"
                           y3="5.04842"
                           yFract="0.58769868"
                           z3="3.2121"
                           zFract="0.37392827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.19905"
                           xFract="0.60523388"
                           y3="5.91589"
                           yFract="0.68868295"
                           z3="7.72954"
                           zFract="0.89981429"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.95958"
                           xFract="0.8101814"
                           y3="5.71945"
                           yFract="0.66581489"
                           z3="5.55557"
                           zFract="0.64673723"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53816"
                           xFract="0.29547329"
                           y3="4.76115"
                           yFract="0.55425689"
                           z3="7.83369"
                           zFract="0.91193865"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34642"
                           xFract="0.04032758"
                           y3="3.91733"
                           yFract="0.45602578"
                           z3="5.28499"
                           zFract="0.61523836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01485"
                           xFract="0.35096592"
                           y3="0.91041"
                           yFract="0.10598301"
                           z3="5.52646"
                           zFract="0.64334847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12492"
                           xFract="0.13095464"
                           y3="1.21806"
                           yFract="0.14179729"
                           z3="7.0214"
                           zFract="0.81737802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2484"
                           xFract="0.49456644"
                           y3="6.74736"
                           yFract="0.78547636"
                           z3="5.54519"
                           zFract="0.64552887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4661"
                           xFract="0.86914661"
                           y3="7.8653"
                           yFract="0.91561844"
                           z3="7.9214"
                           zFract="0.92214918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82361"
                           xFract="0.56152801"
                           y3="2.92541"
                           yFract="0.340554"
                           z3="3.0140"
                           zFract="0.35086697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.74552"
                           xFract="0.08678777"
                           y3="3.34964"
                           yFract="0.38993963"
                           z3="0.27957"
                           zFract="0.03254541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.33055"
                           xFract="0.38771732"
                           y3="1.60292"
                           yFract="0.18659976"
                           z3="1.49152"
                           zFract="0.17363142"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.9312"
                           xFract="0.57405282"
                           y3="1.45918"
                           yFract="0.16986664"
                           z3="7.35247"
                           zFract="0.85591867"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.47035"
                           xFract="0.05475457"
                           y3="0.57614"
                           yFract="0.06706984"
                           z3="4.69621"
                           zFract="0.54669707"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.40418"
                           xFract="0.74552596"
                           y3="6.42435"
                           yFract="0.74787399"
                           z3="2.0496"
                           zFract="0.23859885"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35056"
                           xFract="0.50645913"
                           y3="4.13229"
                           yFract="0.48104979"
                           z3="8.22625"
                           zFract="0.9576375"/>
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                           id="a35"
                           x3="4.06692"
                           xFract="0.47343991"
                           y3="0.08571"
                           yFract="0.00997771"
                           z3="4.18165"
                           zFract="0.48679591"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71042"
                           xFract="0.89758849"
                           y3="4.79382"
                           yFract="0.55806009"
                           z3="4.07087"
                           zFract="0.47389974"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.52322"
                           xFract="0.52655889"
                           y3="0.32823"
                           yFract="0.03821004"
                           z3="0.5572"
                           zFract="0.06486499"/>
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                           id="a38"
                           x3="6.13594"
                           xFract="0.7142995"
                           y3="1.5541"
                           yFract="0.18091651"
                           z3="2.31238"
                           zFract="0.2691897"/>
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                           id="a39"
                           x3="6.12531"
                           xFract="0.71306203"
                           y3="7.25281"
                           yFract="0.84431701"
                           z3="6.52899"
                           zFract="0.76005539"/>
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                           id="a40"
                           x3="2.04353"
                           xFract="0.23789223"
                           y3="6.53862"
                           yFract="0.76117644"
                           z3="7.26458"
                           zFract="0.84568718"/>
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                           x3="7.4305"
                           xFract="0.86500233"
                           y3="3.97815"
                           yFract="0.46310598"
                           z3="8.36598"
                           zFract="0.9739038"/>
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                           id="a42"
                           x3="2.69123"
                           xFract="0.31329254"
                           y3="5.97586"
                           yFract="0.6956642"
                           z3="1.89127"
                           zFract="0.22016728"/>
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                           x3="0.65513"
                           xFract="0.07626525"
                           y3="7.30805"
                           yFract="0.85074763"
                           z3="4.31364"
                           zFract="0.50216118"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.34229"
                           xFract="0.1562592"
                           y3="3.26067"
                           yFract="0.37958242"
                           z3="6.6757"
                           zFract="0.77713425"/>
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                           xFract="0.07192307"
                           y3="8.42732"
                           yFract="0.98104454"
                           z3="8.54166"
                           zFract="0.99435513"/>
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                           x3="1.51202"
                           xFract="0.17601788"
                           y3="1.98412"
                           yFract="0.23097617"
                           z3="1.17964"
                           zFract="0.13732472"/>
                     <atom elementType="O"
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                           x3="7.45666"
                           xFract="0.86804768"
                           y3="1.52682"
                           yFract="0.17774078"
                           z3="4.9514"
                           zFract="0.57640435"/>
                     <atom elementType="O"
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                           x3="5.00062"
                           xFract="0.58213417"
                           y3="4.27602"
                           yFract="0.49778175"
                           z3="4.55567"
                           zFract="0.53033647"/>
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                  <bondArray>
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                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a39" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O4O3O0O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;;s13;s19;s15;s24;s11s12s20;;s2s4s5s18;;s1s18s28;s14s15;s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s26s27;s10s11s22;;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.48297"
                           xFract="0.1726361"
                           y3="2.80303"
                           yFract="0.32630745"
                           z3="2.85808"
                           zFract="0.33271595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.3865"
                           xFract="0.62705539"
                           y3="5.23987"
                           yFract="0.60998584"
                           z3="3.09548"
                           zFract="0.36035225"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26944"
                           xFract="0.84625295"
                           y3="5.2894"
                           yFract="0.61575174"
                           z3="0.9109"
                           zFract="0.10604005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.32478"
                           xFract="0.85269521"
                           y3="3.0930"
                           yFract="0.36006355"
                           z3="3.3659"
                           zFract="0.39183249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.98791"
                           xFract="0.69706697"
                           y3="3.05722"
                           yFract="0.35589831"
                           z3="1.20156"
                           zFract="0.13987648"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75859"
                           xFract="0.90319607"
                           y3="1.34396"
                           yFract="0.15645361"
                           z3="1.01959"
                           zFract="0.11869292"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.07277"
                           xFract="0.70694572"
                           y3="0.38784"
                           yFract="0.04514938"
                           z3="4.21726"
                           zFract="0.49094135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.96577"
                           xFract="0.6944896"
                           y3="8.09898"
                           yFract="0.94282169"
                           z3="1.56169"
                           zFract="0.18180008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06521"
                           xFract="0.93889044"
                           y3="6.77373"
                           yFract="0.78854616"
                           z3="3.10641"
                           zFract="0.36162464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.08057"
                           xFract="0.35861654"
                           y3="8.08823"
                           yFract="0.94157026"
                           z3="8.05152"
                           zFract="0.93729676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82529"
                           xFract="0.21248639"
                           y3="7.53543"
                           yFract="0.87721748"
                           z3="5.8012"
                           zFract="0.67533161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.21952"
                           xFract="0.37479205"
                           y3="4.62402"
                           yFract="0.53829326"
                           z3="4.36934"
                           zFract="0.50864535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00174"
                           xFract="0.00020256"
                           y3="5.52313"
                           yFract="0.64296081"
                           z3="7.68922"
                           zFract="0.89512055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.31171"
                           xFract="0.8511737"
                           y3="2.13439"
                           yFract="0.24846946"
                           z3="6.67817"
                           zFract="0.77742179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.12814"
                           xFract="0.48056668"
                           y3="3.29026"
                           yFract="0.38302706"
                           z3="5.98353"
                           zFract="0.69655708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.18519"
                           xFract="0.37079561"
                           y3="7.29038"
                           yFract="0.84869062"
                           z3="3.12624"
                           zFract="0.3639331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28172"
                           xFract="0.1492081"
                           y3="7.00092"
                           yFract="0.81499389"
                           z3="1.12295"
                           zFract="0.1307253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24426"
                           xFract="0.37767209"
                           y3="4.09849"
                           yFract="0.47711505"
                           z3="1.24329"
                           zFract="0.14473437"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.22597"
                           xFract="0.14271811"
                           y3="5.04444"
                           yFract="0.58723536"
                           z3="3.20985"
                           zFract="0.37366634"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2000"
                           xFract="0.60534447"
                           y3="5.91061"
                           yFract="0.68806829"
                           z3="7.72083"
                           zFract="0.89880034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.96403"
                           xFract="0.81069944"
                           y3="5.71802"
                           yFract="0.66564843"
                           z3="5.56065"
                           zFract="0.64732861"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53707"
                           xFract="0.2953464"
                           y3="4.7655"
                           yFract="0.55476329"
                           z3="7.83332"
                           zFract="0.91189557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34803"
                           xFract="0.04051501"
                           y3="3.91913"
                           yFract="0.45623532"
                           z3="5.28223"
                           zFract="0.61491707"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.01197"
                           xFract="0.35063065"
                           y3="0.91343"
                           yFract="0.10633458"
                           z3="5.52144"
                           zFract="0.64276408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.12202"
                           xFract="0.13061704"
                           y3="1.21746"
                           yFract="0.14172744"
                           z3="7.01685"
                           zFract="0.81684834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24183"
                           xFract="0.49380161"
                           y3="6.73378"
                           yFract="0.78389548"
                           z3="5.54402"
                           zFract="0.64539267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4608"
                           xFract="0.86852963"
                           y3="7.86876"
                           yFract="0.91602123"
                           z3="7.91813"
                           zFract="0.92176851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82412"
                           xFract="0.56158738"
                           y3="2.92465"
                           yFract="0.34046552"
                           z3="3.01177"
                           zFract="0.35060737"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75047"
                           xFract="0.08736401"
                           y3="3.34815"
                           yFract="0.38976617"
                           z3="0.27844"
                           zFract="0.03241387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32896"
                           xFract="0.38753222"
                           y3="1.59875"
                           yFract="0.18611432"
                           z3="1.48823"
                           zFract="0.17324842"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.9345"
                           xFract="0.57443698"
                           y3="1.45778"
                           yFract="0.16970367"
                           z3="7.35327"
                           zFract="0.8560118"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.47721"
                           xFract="0.05555316"
                           y3="0.56175"
                           yFract="0.06539467"
                           z3="4.70015"
                           zFract="0.54715574"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.39943"
                           xFract="0.744973"
                           y3="6.41572"
                           yFract="0.74686936"
                           z3="2.05059"
                           zFract="0.2387141"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35152"
                           xFract="0.50657088"
                           y3="4.14243"
                           yFract="0.48223021"
                           z3="8.23063"
                           zFract="0.95814738"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.06052"
                           xFract="0.47269487"
                           y3="0.08603"
                           yFract="0.01001496"
                           z3="4.19237"
                           zFract="0.48804385"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70765"
                           xFract="0.89726603"
                           y3="4.79167"
                           yFract="0.5578098"
                           z3="4.0738"
                           zFract="0.47424083"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.51414"
                           xFract="0.52550187"
                           y3="0.33861"
                           yFract="0.0394184"
                           z3="0.56003"
                           zFract="0.06519444"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.14984"
                           xFract="0.71591763"
                           y3="1.55445"
                           yFract="0.18095725"
                           z3="2.3167"
                           zFract="0.2696926"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1319"
                           xFract="0.71382919"
                           y3="7.26184"
                           yFract="0.84536821"
                           z3="6.53158"
                           zFract="0.7603569"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04246"
                           xFract="0.23776767"
                           y3="6.54697"
                           yFract="0.76214848"
                           z3="7.26897"
                           zFract="0.84619824"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43005"
                           xFract="0.86494994"
                           y3="3.97624"
                           yFract="0.46288364"
                           z3="8.37047"
                           zFract="0.97442649"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.6858"
                           xFract="0.31266042"
                           y3="5.98244"
                           yFract="0.69643019"
                           z3="1.90187"
                           zFract="0.22140125"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.66988"
                           xFract="0.07798234"
                           y3="7.31461"
                           yFract="0.8515113"
                           z3="4.31695"
                           zFract="0.50254651"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.33292"
                           xFract="0.15516841"
                           y3="3.26811"
                           yFract="0.38044853"
                           z3="6.67903"
                           zFract="0.7775219"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.6181"
                           xFract="0.0719545"
                           y3="8.41973"
                           yFract="0.98016097"
                           z3="8.54324"
                           zFract="0.99453906"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.51446"
                           xFract="0.17630192"
                           y3="1.98272"
                           yFract="0.23081319"
                           z3="1.18577"
                           zFract="0.13803833"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.45156"
                           xFract="0.86745398"
                           y3="1.52082"
                           yFract="0.1770423"
                           z3="4.95448"
                           zFract="0.5767629"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.9985"
                           xFract="0.58188738"
                           y3="4.27642"
                           yFract="0.49782831"
                           z3="4.54974"
                           zFract="0.52964615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a22" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O0O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;;s13;s19;s15;s24;s11s12s20;;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.47952"
                           xFract="0.17223447"
                           y3="2.80615"
                           yFract="0.32667065"
                           z3="2.85793"
                           zFract="0.33269849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.38099"
                           xFract="0.62641395"
                           y3="5.2410"
                           yFract="0.61011738"
                           z3="3.09437"
                           zFract="0.36022303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26918"
                           xFract="0.84622268"
                           y3="5.28699"
                           yFract="0.61547119"
                           z3="0.90822"
                           zFract="0.10572807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.3339"
                           xFract="0.85375689"
                           y3="3.09676"
                           yFract="0.36050126"
                           z3="3.36816"
                           zFract="0.39209559"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.98205"
                           xFract="0.69638479"
                           y3="3.05389"
                           yFract="0.35551066"
                           z3="1.20104"
                           zFract="0.13981595"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75735"
                           xFract="0.90305172"
                           y3="1.34385"
                           yFract="0.1564408"
                           z3="1.01474"
                           zFract="0.11812832"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.08011"
                           xFract="0.70780019"
                           y3="0.38909"
                           yFract="0.0452949"
                           z3="4.22208"
                           zFract="0.49150246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.97006"
                           xFract="0.69498901"
                           y3="8.09785"
                           yFract="0.94269014"
                           z3="1.5649"
                           zFract="0.18217376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06422"
                           xFract="0.9387752"
                           y3="6.77614"
                           yFract="0.78882671"
                           z3="3.11262"
                           zFract="0.36234756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07947"
                           xFract="0.35848849"
                           y3="8.09312"
                           yFract="0.94213951"
                           z3="8.0418"
                           zFract="0.93616523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81833"
                           xFract="0.21167616"
                           y3="7.53355"
                           yFract="0.87699863"
                           z3="5.80383"
                           zFract="0.67563777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.2216"
                           xFract="0.37503418"
                           y3="4.63136"
                           yFract="0.53914773"
                           z3="4.38092"
                           zFract="0.50999341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.58803"
                           xFract="0.99975317"
                           y3="5.52746"
                           yFract="0.64346488"
                           z3="7.68968"
                           zFract="0.8951741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.31958"
                           xFract="0.85208987"
                           y3="2.12737"
                           yFract="0.24765225"
                           z3="6.68258"
                           zFract="0.77793517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.12435"
                           xFract="0.48012548"
                           y3="3.29611"
                           yFract="0.38370807"
                           z3="5.9867"
                           zFract="0.69692611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19087"
                           xFract="0.37145683"
                           y3="7.28825"
                           yFract="0.84844267"
                           z3="3.12485"
                           zFract="0.36377128"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.28056"
                           xFract="0.14907306"
                           y3="7.00502"
                           yFract="0.81547118"
                           z3="1.11762"
                           zFract="0.13010483"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24449"
                           xFract="0.37769886"
                           y3="4.10519"
                           yFract="0.47789502"
                           z3="1.23996"
                           zFract="0.14434672"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.22294"
                           xFract="0.14236538"
                           y3="5.04065"
                           yFract="0.58679416"
                           z3="3.20753"
                           zFract="0.37339626"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20096"
                           xFract="0.60545623"
                           y3="5.90529"
                           yFract="0.68744898"
                           z3="7.71208"
                           zFract="0.89778173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.96841"
                           xFract="0.81120932"
                           y3="5.71675"
                           yFract="0.66550058"
                           z3="5.56577"
                           zFract="0.64792464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53595"
                           xFract="0.29521602"
                           y3="4.76991"
                           yFract="0.55527667"
                           z3="7.83264"
                           zFract="0.91181641"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.34966"
                           xFract="0.04070476"
                           y3="3.92097"
                           yFract="0.45644952"
                           z3="5.27946"
                           zFract="0.6145946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.00921"
                           xFract="0.35030935"
                           y3="0.91655"
                           yFract="0.10669778"
                           z3="5.51646"
                           zFract="0.64218434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11917"
                           xFract="0.13028526"
                           y3="1.21692"
                           yFract="0.14166458"
                           z3="7.01246"
                           zFract="0.81633729"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23534"
                           xFract="0.49304609"
                           y3="6.72036"
                           yFract="0.78233323"
                           z3="5.54282"
                           zFract="0.64525297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.45554"
                           xFract="0.8679173"
                           y3="7.87221"
                           yFract="0.91642285"
                           z3="7.91476"
                           zFract="0.9213762"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82434"
                           xFract="0.56161299"
                           y3="2.9238"
                           yFract="0.34036657"
                           z3="3.00984"
                           zFract="0.35038269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75521"
                           xFract="0.08791581"
                           y3="3.34675"
                           yFract="0.3896032"
                           z3="0.27724"
                           zFract="0.03227417"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32744"
                           xFract="0.38735527"
                           y3="1.59448"
                           yFract="0.18561724"
                           z3="1.48484"
                           zFract="0.17285379"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.93776"
                           xFract="0.57481649"
                           y3="1.45628"
                           yFract="0.16952905"
                           z3="7.35419"
                           zFract="0.8561189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.48394"
                           xFract="0.05633662"
                           y3="0.54747"
                           yFract="0.0637323"
                           z3="4.70399"
                           zFract="0.54760276"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.39515"
                           xFract="0.74447475"
                           y3="6.40708"
                           yFract="0.74586355"
                           z3="2.05208"
                           zFract="0.23888756"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35284"
                           xFract="0.50672455"
                           y3="4.15274"
                           yFract="0.48343043"
                           z3="8.2348"
                           zFract="0.95863282"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.05451"
                           xFract="0.47199524"
                           y3="0.0858"
                           yFract="0.00998818"
                           z3="4.20269"
                           zFract="0.48924522"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.7056"
                           xFract="0.89702738"
                           y3="4.78951"
                           yFract="0.55755835"
                           z3="4.07706"
                           zFract="0.47462034"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.50463"
                           xFract="0.52439478"
                           y3="0.34913"
                           yFract="0.04064306"
                           z3="0.56216"
                           zFract="0.06544239"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.16435"
                           xFract="0.71760677"
                           y3="1.55451"
                           yFract="0.18096424"
                           z3="2.32132"
                           zFract="0.27023043"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.13845"
                           xFract="0.71459169"
                           y3="7.27009"
                           yFract="0.84632862"
                           z3="6.53455"
                           zFract="0.76070264"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04149"
                           xFract="0.23765475"
                           y3="6.5547"
                           yFract="0.76304835"
                           z3="7.27405"
                           zFract="0.84678961"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43014"
                           xFract="0.86496042"
                           y3="3.97328"
                           yFract="0.46253906"
                           z3="8.37395"
                           zFract="0.97483161"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.67981"
                           xFract="0.31196311"
                           y3="5.98884"
                           yFract="0.69717523"
                           z3="1.91273"
                           zFract="0.22266549"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.68513"
                           xFract="0.07975763"
                           y3="7.32127"
                           yFract="0.8522866"
                           z3="4.32034"
                           zFract="0.50294114"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.3238"
                           xFract="0.15410673"
                           y3="3.27507"
                           yFract="0.38125876"
                           z3="6.68254"
                           zFract="0.77793051"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.61748"
                           xFract="0.07188233"
                           y3="8.41247"
                           yFract="0.97931581"
                           z3="8.54498"
                           zFract="0.99474162"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.51704"
                           xFract="0.17660227"
                           y3="1.98092"
                           yFract="0.23060365"
                           z3="1.19244"
                           zFract="0.1388148"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.44641"
                           xFract="0.86685445"
                           y3="1.51499"
                           yFract="0.17636362"
                           z3="4.95709"
                           zFract="0.57706674"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99661"
                           xFract="0.58166736"
                           y3="4.27605"
                           yFract="0.49778524"
                           z3="4.54464"
                           zFract="0.52905244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.47612"
                           xFract="0.17183867"
                           y3="2.80919"
                           yFract="0.32702455"
                           z3="2.85788"
                           zFract="0.33269267"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.37559"
                           xFract="0.62578533"
                           y3="5.24237"
                           yFract="0.61027687"
                           z3="3.09313"
                           zFract="0.36007868"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26876"
                           xFract="0.84617379"
                           y3="5.28473"
                           yFract="0.6152081"
                           z3="0.90583"
                           zFract="0.10544984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.34299"
                           xFract="0.85481508"
                           y3="3.10033"
                           yFract="0.36091685"
                           z3="3.37037"
                           zFract="0.39235286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.97632"
                           xFract="0.69571775"
                           y3="3.05074"
                           yFract="0.35514396"
                           z3="1.20003"
                           zFract="0.13969837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75624"
                           xFract="0.9029225"
                           y3="1.34361"
                           yFract="0.15641286"
                           z3="1.00988"
                           zFract="0.11756255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.08727"
                           xFract="0.7086337"
                           y3="0.39034"
                           yFract="0.04544042"
                           z3="4.22695"
                           zFract="0.49206939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.97422"
                           xFract="0.69547328"
                           y3="8.09692"
                           yFract="0.94258188"
                           z3="1.56804"
                           zFract="0.1825393"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06302"
                           xFract="0.9386355"
                           y3="6.77862"
                           yFract="0.78911542"
                           z3="3.11869"
                           zFract="0.36305418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07845"
                           xFract="0.35836975"
                           y3="8.09797"
                           yFract="0.94270411"
                           z3="8.03213"
                           zFract="0.93503952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81133"
                           xFract="0.21086127"
                           y3="7.53154"
                           yFract="0.87676464"
                           z3="5.80638"
                           zFract="0.67593462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22338"
                           xFract="0.3752414"
                           y3="4.63878"
                           yFract="0.54001151"
                           z3="4.39234"
                           zFract="0.51132284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.58435"
                           xFract="0.99932478"
                           y3="5.53184"
                           yFract="0.64397476"
                           z3="7.68997"
                           zFract="0.89520786"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.32737"
                           xFract="0.85299672"
                           y3="2.12044"
                           yFract="0.24684551"
                           z3="6.68712"
                           zFract="0.77846368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.12064"
                           xFract="0.47969359"
                           y3="3.30184"
                           yFract="0.38437512"
                           z3="5.99008"
                           zFract="0.69731958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.19667"
                           xFract="0.37213202"
                           y3="7.28621"
                           yFract="0.84820519"
                           z3="3.1236"
                           zFract="0.36362577"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27939"
                           xFract="0.14893686"
                           y3="7.00914"
                           yFract="0.8159508"
                           z3="1.11222"
                           zFract="0.1294762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.2448"
                           xFract="0.37773495"
                           y3="4.11185"
                           yFract="0.47867032"
                           z3="1.23694"
                           zFract="0.14399515"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.21992"
                           xFract="0.14201381"
                           y3="5.03706"
                           yFract="0.58637624"
                           z3="3.20515"
                           zFract="0.3731192"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20195"
                           xFract="0.60557148"
                           y3="5.89992"
                           yFract="0.68682384"
                           z3="7.70329"
                           zFract="0.89675847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.97271"
                           xFract="0.8117099"
                           y3="5.71562"
                           yFract="0.66536904"
                           z3="5.57094"
                           zFract="0.64852649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53477"
                           xFract="0.29507866"
                           y3="4.77438"
                           yFract="0.55579703"
                           z3="7.83164"
                           zFract="0.9117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.35132"
                           xFract="0.040898"
                           y3="3.92285"
                           yFract="0.45666838"
                           z3="5.27668"
                           zFract="0.61427098"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.00655"
                           xFract="0.3499997"
                           y3="0.91979"
                           yFract="0.10707496"
                           z3="5.5115"
                           zFract="0.64160694"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11636"
                           xFract="0.12995815"
                           y3="1.21644"
                           yFract="0.1416087"
                           z3="7.0082"
                           zFract="0.81584137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2289"
                           xFract="0.49229639"
                           y3="6.7071"
                           yFract="0.7807896"
                           z3="5.54161"
                           zFract="0.64511211"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.45033"
                           xFract="0.86731079"
                           y3="7.87565"
                           yFract="0.91682331"
                           z3="7.9113"
                           zFract="0.92097341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.8243"
                           xFract="0.56160834"
                           y3="2.92286"
                           yFract="0.34025714"
                           z3="3.00823"
                           zFract="0.35019527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.75975"
                           xFract="0.08844432"
                           y3="3.34543"
                           yFract="0.38944953"
                           z3="0.27597"
                           zFract="0.03212633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32598"
                           xFract="0.38718531"
                           y3="1.59013"
                           yFract="0.18511085"
                           z3="1.48135"
                           zFract="0.17244751"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.94099"
                           xFract="0.5751925"
                           y3="1.45469"
                           yFract="0.16934395"
                           z3="7.35522"
                           zFract="0.8562388"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.49051"
                           xFract="0.05710145"
                           y3="0.53333"
                           yFract="0.06208622"
                           z3="4.70774"
                           zFract="0.54803931"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.39134"
                           xFract="0.74403122"
                           y3="6.39849"
                           yFract="0.74486357"
                           z3="2.05405"
                           zFract="0.23911689"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35453"
                           xFract="0.50692128"
                           y3="4.16323"
                           yFract="0.48465159"
                           z3="8.23875"
                           zFract="0.95909265"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.04895"
                           xFract="0.47134798"
                           y3="0.08497"
                           yFract="0.00989156"
                           z3="4.21255"
                           zFract="0.49039305"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70425"
                           xFract="0.89687022"
                           y3="4.7874"
                           yFract="0.55731272"
                           z3="4.08065"
                           zFract="0.47503826"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.49479"
                           xFract="0.52324929"
                           y3="0.35974"
                           yFract="0.0418782"
                           z3="0.56359"
                           zFract="0.06560886"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.17947"
                           xFract="0.71936693"
                           y3="1.5543"
                           yFract="0.18093979"
                           z3="2.32623"
                           zFract="0.27080201"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.14492"
                           xFract="0.71534488"
                           y3="7.27754"
                           yFract="0.84719589"
                           z3="6.5379"
                           zFract="0.76109262"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.04065"
                           xFract="0.23755696"
                           y3="6.5618"
                           yFract="0.76387488"
                           z3="7.27984"
                           zFract="0.84746364"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43078"
                           xFract="0.86503493"
                           y3="3.96923"
                           yFract="0.46206759"
                           z3="8.37642"
                           zFract="0.97511915"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.67321"
                           xFract="0.31119479"
                           y3="5.99501"
                           yFract="0.6978935"
                           z3="1.9238"
                           zFract="0.22395417"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.70082"
                           xFract="0.08158414"
                           y3="7.3279"
                           yFract="0.85305842"
                           z3="4.32366"
                           zFract="0.50332763"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.31494"
                           xFract="0.15307532"
                           y3="3.28157"
                           yFract="0.38201544"
                           z3="6.68626"
                           zFract="0.77836357"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.61593"
                           xFract="0.07170189"
                           y3="8.40558"
                           yFract="0.97851373"
                           z3="8.54687"
                           zFract="0.99496164"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.51975"
                           xFract="0.17691774"
                           y3="1.97872"
                           yFract="0.23034754"
                           z3="1.19964"
                           zFract="0.13965297"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.4413"
                           xFract="0.86625958"
                           y3="1.50932"
                           yFract="0.17570356"
                           z3="4.95924"
                           zFract="0.57731703"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99497"
                           xFract="0.58147644"
                           y3="4.27488"
                           yFract="0.49764904"
                           z3="4.54039"
                           zFract="0.52855769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.47275"
                           xFract="0.17144636"
                           y3="2.81214"
                           yFract="0.32736796"
                           z3="2.85793"
                           zFract="0.33269849"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.37029"
                           xFract="0.62516834"
                           y3="5.24396"
                           yFract="0.61046196"
                           z3="3.09174"
                           zFract="0.35991687"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26817"
                           xFract="0.84610511"
                           y3="5.28261"
                           yFract="0.6149613"
                           z3="0.90371"
                           zFract="0.10520305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.35206"
                           xFract="0.85587094"
                           y3="3.10373"
                           yFract="0.36131265"
                           z3="3.37253"
                           zFract="0.39260431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.9707"
                           xFract="0.69506351"
                           y3="3.04776"
                           yFract="0.35479705"
                           z3="1.19854"
                           zFract="0.13952492"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75524"
                           xFract="0.90280609"
                           y3="1.34324"
                           yFract="0.15636979"
                           z3="1.0050"
                           zFract="0.11699446"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.09423"
                           xFract="0.70944393"
                           y3="0.3916"
                           yFract="0.0455871"
                           z3="4.23186"
                           zFract="0.49264097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.97825"
                           xFract="0.69594242"
                           y3="8.09617"
                           yFract="0.94249457"
                           z3="1.57111"
                           zFract="0.18289668"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06163"
                           xFract="0.93847369"
                           y3="6.78117"
                           yFract="0.78941227"
                           z3="3.12464"
                           zFract="0.36374684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0775"
                           xFract="0.35825916"
                           y3="8.10279"
                           yFract="0.94326522"
                           z3="8.02248"
                           zFract="0.93391614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80431"
                           xFract="0.21004406"
                           y3="7.52941"
                           yFract="0.87651668"
                           z3="5.80888"
                           zFract="0.67622566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22484"
                           xFract="0.37541136"
                           y3="4.64629"
                           yFract="0.54088576"
                           z3="4.40362"
                           zFract="0.51263597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.58085"
                           xFract="0.99891733"
                           y3="5.53627"
                           yFract="0.64449047"
                           z3="7.69007"
                           zFract="0.8952195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.33508"
                           xFract="0.85389426"
                           y3="2.11361"
                           yFract="0.24605041"
                           z3="6.69181"
                           zFract="0.77900966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.11701"
                           xFract="0.47927101"
                           y3="3.30743"
                           yFract="0.38502586"
                           z3="5.99368"
                           zFract="0.69773867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20259"
                           xFract="0.37282118"
                           y3="7.28427"
                           yFract="0.84797935"
                           z3="3.12249"
                           zFract="0.36349655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27821"
                           xFract="0.14879949"
                           y3="7.01329"
                           yFract="0.81643391"
                           z3="1.10677"
                           zFract="0.12884175"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24521"
                           xFract="0.37778268"
                           y3="4.11849"
                           yFract="0.4794433"
                           z3="1.23424"
                           zFract="0.14368084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.21691"
                           xFract="0.14166341"
                           y3="5.03367"
                           yFract="0.5859816"
                           z3="3.2027"
                           zFract="0.37283399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20297"
                           xFract="0.60569022"
                           y3="5.89451"
                           yFract="0.68619405"
                           z3="7.69444"
                           zFract="0.89572822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.97695"
                           xFract="0.81220349"
                           y3="5.71464"
                           yFract="0.66525495"
                           z3="5.57616"
                           zFract="0.64913416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53355"
                           xFract="0.29493663"
                           y3="4.77892"
                           yFract="0.55632554"
                           z3="7.83031"
                           zFract="0.91154517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3530"
                           xFract="0.04109358"
                           y3="3.92478"
                           yFract="0.45689306"
                           z3="5.27388"
                           zFract="0.61394502"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.00399"
                           xFract="0.34970168"
                           y3="0.92315"
                           yFract="0.10746611"
                           z3="5.50659"
                           zFract="0.64103535"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11359"
                           xFract="0.12963568"
                           y3="1.21601"
                           yFract="0.14155864"
                           z3="7.00409"
                           zFract="0.81536292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22253"
                           xFract="0.49155485"
                           y3="6.69396"
                           yFract="0.77925994"
                           z3="5.54038"
                           zFract="0.64496893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.44517"
                           xFract="0.8667101"
                           y3="7.87908"
                           yFract="0.9172226"
                           z3="7.90773"
                           zFract="0.92055782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82398"
                           xFract="0.56157108"
                           y3="2.92182"
                           yFract="0.34013608"
                           z3="3.00693"
                           zFract="0.35004393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76411"
                           xFract="0.08895188"
                           y3="3.34419"
                           yFract="0.38930518"
                           z3="0.27462"
                           zFract="0.03196917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32457"
                           xFract="0.38702117"
                           y3="1.58569"
                           yFract="0.18459398"
                           z3="1.47776"
                           zFract="0.17202959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.94419"
                           xFract="0.57556502"
                           y3="1.4530"
                           yFract="0.16914722"
                           z3="7.35637"
                           zFract="0.85637268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.49692"
                           xFract="0.05784765"
                           y3="0.51934"
                           yFract="0.06045762"
                           z3="4.7114"
                           zFract="0.54846538"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38801"
                           xFract="0.74364357"
                           y3="6.39001"
                           yFract="0.74387639"
                           z3="2.05644"
                           zFract="0.23939511"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.3566"
                           xFract="0.50716226"
                           y3="4.17388"
                           yFract="0.48589138"
                           z3="8.24248"
                           zFract="0.95952687"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.04389"
                           xFract="0.47075894"
                           y3="0.08353"
                           yFract="0.00972393"
                           z3="4.22192"
                           zFract="0.49148384"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70362"
                           xFract="0.89679688"
                           y3="4.7854"
                           yFract="0.55707989"
                           z3="4.08456"
                           zFract="0.47549343"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.48469"
                           xFract="0.52207352"
                           y3="0.37039"
                           yFract="0.04311799"
                           z3="0.56434"
                           zFract="0.06569617"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.19523"
                           xFract="0.72120159"
                           y3="1.55383"
                           yFract="0.18088508"
                           z3="2.33142"
                           zFract="0.2714062"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1513"
                           xFract="0.71608759"
                           y3="7.28418"
                           yFract="0.84796887"
                           z3="6.54162"
                           zFract="0.76152568"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03993"
                           xFract="0.23747314"
                           y3="6.56826"
                           yFract="0.7646269"
                           z3="7.28634"
                           zFract="0.84822032"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43197"
                           xFract="0.86517346"
                           y3="3.96406"
                           yFract="0.46146573"
                           z3="8.37786"
                           zFract="0.97528678"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.66597"
                           xFract="0.31035196"
                           y3="6.00089"
                           yFract="0.698578"
                           z3="1.93502"
                           zFract="0.22526032"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.71686"
                           xFract="0.08345139"
                           y3="7.33438"
                           yFract="0.85381277"
                           z3="4.32677"
                           zFract="0.50368968"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.30633"
                           xFract="0.15207301"
                           y3="3.28759"
                           yFract="0.38271624"
                           z3="6.69021"
                           zFract="0.7788234"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.61344"
                           xFract="0.07141202"
                           y3="8.39909"
                           yFract="0.97775822"
                           z3="8.5489"
                           zFract="0.99519796"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.52253"
                           xFract="0.17724137"
                           y3="1.97615"
                           yFract="0.23004836"
                           z3="1.20735"
                           zFract="0.14055051"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.43632"
                           xFract="0.86567985"
                           y3="1.50382"
                           yFract="0.17506329"
                           z3="4.96098"
                           zFract="0.57751958"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.9936"
                           xFract="0.58131696"
                           y3="4.2729"
                           yFract="0.49741854"
                           z3="4.53697"
                           zFract="0.52815956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.4694"
                           xFract="0.17105638"
                           y3="2.81502"
                           yFract="0.32770323"
                           z3="2.85807"
                           zFract="0.33271478"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.36507"
                           xFract="0.62456067"
                           y3="5.24578"
                           yFract="0.61067383"
                           z3="3.09022"
                           zFract="0.35973992"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26741"
                           xFract="0.84601663"
                           y3="5.28063"
                           yFract="0.61473081"
                           z3="0.90188"
                           zFract="0.10499001"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.36112"
                           xFract="0.85692564"
                           y3="3.10695"
                           yFract="0.3616875"
                           z3="3.37464"
                           zFract="0.39284994"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.96518"
                           xFract="0.69442091"
                           y3="3.04494"
                           yFract="0.35446877"
                           z3="1.19655"
                           zFract="0.13929326"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75437"
                           xFract="0.90270481"
                           y3="1.34274"
                           yFract="0.15631158"
                           z3="1.00009"
                           zFract="0.11642288"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.1010"
                           xFract="0.71023205"
                           y3="0.39284"
                           yFract="0.04573145"
                           z3="4.23682"
                           zFract="0.49321838"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.98214"
                           xFract="0.69639527"
                           y3="8.09561"
                           yFract="0.94242938"
                           z3="1.57412"
                           zFract="0.18324709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.06005"
                           xFract="0.93828976"
                           y3="6.78379"
                           yFract="0.78971727"
                           z3="3.13049"
                           zFract="0.36442785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07663"
                           xFract="0.35815788"
                           y3="8.1076"
                           yFract="0.94382517"
                           z3="8.01285"
                           zFract="0.93279509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79726"
                           xFract="0.20922335"
                           y3="7.52715"
                           yFract="0.87625359"
                           z3="5.81135"
                           zFract="0.67651319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22598"
                           xFract="0.37554407"
                           y3="4.65391"
                           yFract="0.54177283"
                           z3="4.41476"
                           zFract="0.5139328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57753"
                           xFract="0.99853084"
                           y3="5.54076"
                           yFract="0.64501316"
                           z3="7.6900"
                           zFract="0.89521135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.34273"
                           xFract="0.85478481"
                           y3="2.10685"
                           yFract="0.24526346"
                           z3="6.69664"
                           zFract="0.77957193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.11345"
                           xFract="0.47885658"
                           y3="3.31291"
                           yFract="0.3856638"
                           z3="5.99751"
                           zFract="0.69818453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.20864"
                           xFract="0.37352548"
                           y3="7.28244"
                           yFract="0.84776631"
                           z3="3.12152"
                           zFract="0.36338363"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27702"
                           xFract="0.14866096"
                           y3="7.01747"
                           yFract="0.81692052"
                           z3="1.10125"
                           zFract="0.12819915"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24571"
                           xFract="0.37784089"
                           y3="4.12511"
                           yFract="0.48021395"
                           z3="1.23187"
                           zFract="0.14340494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.2139"
                           xFract="0.14131301"
                           y3="5.03047"
                           yFract="0.58560908"
                           z3="3.20018"
                           zFract="0.37254063"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20403"
                           xFract="0.60581362"
                           y3="5.88905"
                           yFract="0.68555844"
                           z3="7.68552"
                           zFract="0.89468982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.98113"
                           xFract="0.81269009"
                           y3="5.71382"
                           yFract="0.66515949"
                           z3="5.58144"
                           zFract="0.64974882"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53227"
                           xFract="0.29478763"
                           y3="4.78353"
                           yFract="0.5568622"
                           z3="7.82865"
                           zFract="0.91135193"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.35472"
                           xFract="0.04129381"
                           y3="3.92675"
                           yFract="0.45712239"
                           z3="5.27107"
                           zFract="0.6136179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="3.00151"
                           xFract="0.34941298"
                           y3="0.92664"
                           yFract="0.10787239"
                           z3="5.50171"
                           zFract="0.64046726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.11087"
                           xFract="0.12931904"
                           y3="1.21563"
                           yFract="0.1415144"
                           z3="7.0001"
                           zFract="0.81489843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2162"
                           xFract="0.49081796"
                           y3="6.68094"
                           yFract="0.77774425"
                           z3="5.53913"
                           zFract="0.64482341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.44006"
                           xFract="0.86611523"
                           y3="7.88251"
                           yFract="0.9176219"
                           z3="7.90406"
                           zFract="0.92013059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82338"
                           xFract="0.56150124"
                           y3="2.92069"
                           yFract="0.34000453"
                           z3="3.00594"
                           zFract="0.34992869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.76829"
                           xFract="0.08943848"
                           y3="3.34301"
                           yFract="0.38916781"
                           z3="0.2732"
                           zFract="0.03180387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.3232"
                           xFract="0.38686168"
                           y3="1.58118"
                           yFract="0.18406896"
                           z3="1.47407"
                           zFract="0.17160002"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.94736"
                           xFract="0.57593405"
                           y3="1.45121"
                           yFract="0.16893884"
                           z3="7.35763"
                           zFract="0.85651936"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50313"
                           xFract="0.05857057"
                           y3="0.50555"
                           yFract="0.05885229"
                           z3="4.71499"
                           zFract="0.5488833"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38518"
                           xFract="0.74331412"
                           y3="6.3817"
                           yFract="0.74290901"
                           z3="2.05922"
                           zFract="0.23971874"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.35904"
                           xFract="0.5074463"
                           y3="4.18471"
                           yFract="0.48715213"
                           z3="8.24598"
                           zFract="0.95993431"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.03939"
                           xFract="0.47023508"
                           y3="0.08142"
                           yFract="0.0094783"
                           z3="4.23076"
                           zFract="0.49251292"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70369"
                           xFract="0.89680503"
                           y3="4.78355"
                           yFract="0.55686453"
                           z3="4.0888"
                           zFract="0.47598702"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.4744"
                           xFract="0.52087564"
                           y3="0.38104"
                           yFract="0.04435778"
                           z3="0.56439"
                           zFract="0.06570199"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.21161"
                           xFract="0.72310842"
                           y3="1.55314"
                           yFract="0.18080475"
                           z3="2.33687"
                           zFract="0.27204064"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.15758"
                           xFract="0.71681866"
                           y3="7.28999"
                           yFract="0.84864522"
                           z3="6.54567"
                           zFract="0.76199715"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03936"
                           xFract="0.23740679"
                           y3="6.57408"
                           yFract="0.76530442"
                           z3="7.29356"
                           zFract="0.84906082"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43372"
                           xFract="0.86537718"
                           y3="3.95779"
                           yFract="0.46073583"
                           z3="8.37828"
                           zFract="0.97533567"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.65807"
                           xFract="0.30943231"
                           y3="6.00644"
                           yFract="0.69922409"
                           z3="1.94636"
                           zFract="0.22658044"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.73319"
                           xFract="0.08535241"
                           y3="7.34056"
                           yFract="0.8545322"
                           z3="4.32949"
                           zFract="0.50400632"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.29798"
                           xFract="0.15110097"
                           y3="3.29315"
                           yFract="0.38336349"
                           z3="6.69441"
                           zFract="0.77931233"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.60996"
                           xFract="0.07100691"
                           y3="8.39305"
                           yFract="0.97705508"
                           z3="8.55105"
                           zFract="0.99544824"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.52536"
                           xFract="0.17757082"
                           y3="1.97324"
                           yFract="0.2297096"
                           z3="1.21554"
                           zFract="0.14150393"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.43157"
                           xFract="0.86512689"
                           y3="1.49849"
                           yFract="0.17444282"
                           z3="4.96234"
                           zFract="0.5776779"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99251"
                           xFract="0.58119007"
                           y3="4.27007"
                           yFract="0.49708909"
                           z3="4.53438"
                           zFract="0.52785805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.46608"
                           xFract="0.17066989"
                           y3="2.81781"
                           yFract="0.32802802"
                           z3="2.85832"
                           zFract="0.33274389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35991"
                           xFract="0.62395998"
                           y3="5.2478"
                           yFract="0.61090899"
                           z3="3.08858"
                           zFract="0.35954901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26648"
                           xFract="0.84590837"
                           y3="5.27877"
                           yFract="0.61451428"
                           z3="0.90033"
                           zFract="0.10480958"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37018"
                           xFract="0.85798033"
                           y3="3.10998"
                           yFract="0.36204023"
                           z3="3.3767"
                           zFract="0.39308975"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.95976"
                           xFract="0.69378996"
                           y3="3.04227"
                           yFract="0.35415795"
                           z3="1.19407"
                           zFract="0.13900455"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75361"
                           xFract="0.90261634"
                           y3="1.3421"
                           yFract="0.15623708"
                           z3="0.99514"
                           zFract="0.11584663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.10757"
                           xFract="0.71099688"
                           y3="0.39407"
                           yFract="0.04587463"
                           z3="4.24184"
                           zFract="0.49380277"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.98591"
                           xFract="0.69683414"
                           y3="8.09523"
                           yFract="0.94238514"
                           z3="1.57708"
                           zFract="0.18359167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0583"
                           xFract="0.93808603"
                           y3="6.78649"
                           yFract="0.79003158"
                           z3="3.13627"
                           zFract="0.36510071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07583"
                           xFract="0.35806475"
                           y3="8.11241"
                           yFract="0.94438511"
                           z3="8.00322"
                           zFract="0.93167404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79021"
                           xFract="0.20840264"
                           y3="7.52475"
                           yFract="0.8759742"
                           z3="5.81383"
                           zFract="0.6768019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22679"
                           xFract="0.37563836"
                           y3="4.66165"
                           yFract="0.54267386"
                           z3="4.42578"
                           zFract="0.51521567"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57438"
                           xFract="0.99816415"
                           y3="5.54531"
                           yFract="0.64554284"
                           z3="7.68974"
                           zFract="0.89518108"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.35033"
                           xFract="0.85566955"
                           y3="2.10016"
                           yFract="0.24448466"
                           z3="6.70161"
                           zFract="0.7801505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.10997"
                           xFract="0.47845147"
                           y3="3.31828"
                           yFract="0.38628894"
                           z3="6.00159"
                           zFract="0.69865949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.21485"
                           xFract="0.3742484"
                           y3="7.28072"
                           yFract="0.84756608"
                           z3="3.12072"
                           zFract="0.3632905"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27583"
                           xFract="0.14852243"
                           y3="7.02167"
                           yFract="0.81740945"
                           z3="1.09567"
                           zFract="0.12754957"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24629"
                           xFract="0.37790841"
                           y3="4.13172"
                           yFract="0.48098344"
                           z3="1.22981"
                           zFract="0.14316513"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.21091"
                           xFract="0.14096494"
                           y3="5.02748"
                           yFract="0.58526101"
                           z3="3.19759"
                           zFract="0.37223912"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20512"
                           xFract="0.60594051"
                           y3="5.88355"
                           yFract="0.68491817"
                           z3="7.67651"
                           zFract="0.89364094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.98525"
                           xFract="0.81316971"
                           y3="5.71314"
                           yFract="0.66508033"
                           z3="5.5868"
                           zFract="0.65037279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.53094"
                           xFract="0.2946328"
                           y3="4.78822"
                           yFract="0.55740818"
                           z3="7.82666"
                           zFract="0.91112027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.35647"
                           xFract="0.04149753"
                           y3="3.92877"
                           yFract="0.45735754"
                           z3="5.26825"
                           zFract="0.61328962"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.9991"
                           xFract="0.34913243"
                           y3="0.93028"
                           yFract="0.10829613"
                           z3="5.49687"
                           zFract="0.63990382"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10818"
                           xFract="0.12900589"
                           y3="1.2153"
                           yFract="0.14147599"
                           z3="6.99625"
                           zFract="0.81445025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2099"
                           xFract="0.49008456"
                           y3="6.66801"
                           yFract="0.77623904"
                           z3="5.53785"
                           zFract="0.6446744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4350"
                           xFract="0.86552619"
                           y3="7.88596"
                           yFract="0.91802352"
                           z3="7.9003"
                           zFract="0.91969288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82252"
                           xFract="0.56140112"
                           y3="2.91945"
                           yFract="0.33986018"
                           z3="3.00526"
                           zFract="0.34984953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77232"
                           xFract="0.08990762"
                           y3="3.34189"
                           yFract="0.38903743"
                           z3="0.27171"
                           zFract="0.03163041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32186"
                           xFract="0.38670569"
                           y3="1.57659"
                           yFract="0.18353462"
                           z3="1.47029"
                           zFract="0.17115999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.95051"
                           xFract="0.57630074"
                           y3="1.44933"
                           yFract="0.16871998"
                           z3="7.3590"
                           zFract="0.85667884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.50914"
                           xFract="0.05927021"
                           y3="0.49196"
                           yFract="0.05727024"
                           z3="4.71851"
                           zFract="0.54929307"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38286"
                           xFract="0.74304404"
                           y3="6.37365"
                           yFract="0.74197189"
                           z3="2.06236"
                           zFract="0.24008428"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36186"
                           xFract="0.50777459"
                           y3="4.19569"
                           yFract="0.48843034"
                           z3="8.24926"
                           zFract="0.96031615"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.03549"
                           xFract="0.46978107"
                           y3="0.07863"
                           yFract="0.00915351"
                           z3="4.23904"
                           zFract="0.49347682"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70446"
                           xFract="0.89689467"
                           y3="4.7819"
                           yFract="0.55667245"
                           z3="4.09335"
                           zFract="0.47651669"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.46401"
                           xFract="0.51966611"
                           y3="0.39163"
                           yFract="0.04559059"
                           z3="0.56375"
                           zFract="0.06562749"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.22863"
                           xFract="0.72508976"
                           y3="1.55225"
                           yFract="0.18070115"
                           z3="2.34257"
                           zFract="0.27270419"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.16372"
                           xFract="0.71753343"
                           y3="7.29496"
                           yFract="0.84922379"
                           z3="6.55005"
                           zFract="0.76250703"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03895"
                           xFract="0.23735906"
                           y3="6.57929"
                           yFract="0.76591093"
                           z3="7.3015"
                           zFract="0.84998513"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.43601"
                           xFract="0.86564376"
                           y3="3.95042"
                           yFract="0.45987787"
                           z3="8.37771"
                           zFract="0.97526932"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.64945"
                           xFract="0.30842883"
                           y3="6.01161"
                           yFract="0.69982594"
                           z3="1.95776"
                           zFract="0.22790754"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.74974"
                           xFract="0.08727903"
                           y3="7.34628"
                           yFract="0.85519808"
                           z3="4.33165"
                           zFract="0.50425777"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.28987"
                           xFract="0.15015686"
                           y3="3.29824"
                           yFract="0.38395603"
                           z3="6.69887"
                           zFract="0.77983153"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.60546"
                           xFract="0.07048305"
                           y3="8.38749"
                           yFract="0.97640783"
                           z3="8.55332"
                           zFract="0.9957125"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.52818"
                           xFract="0.1778991"
                           y3="1.9700"
                           yFract="0.22933243"
                           z3="1.22418"
                           zFract="0.14250973"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.42714"
                           xFract="0.86461118"
                           y3="1.49335"
                           yFract="0.17384446"
                           z3="4.96338"
                           zFract="0.57779897"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99171"
                           xFract="0.58109694"
                           y3="4.26638"
                           yFract="0.49665953"
                           z3="4.53261"
                           zFract="0.527652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.46278"
                           xFract="0.17028573"
                           y3="2.82052"
                           yFract="0.3283435"
                           z3="2.85867"
                           zFract="0.33278463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.35479"
                           xFract="0.62336395"
                           y3="5.25004"
                           yFract="0.61116975"
                           z3="3.08681"
                           zFract="0.35934296"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26538"
                           xFract="0.84578031"
                           y3="5.27702"
                           yFract="0.61431056"
                           z3="0.89905"
                           zFract="0.10466057"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.37925"
                           xFract="0.85903619"
                           y3="3.11281"
                           yFract="0.36236968"
                           z3="3.37871"
                           zFract="0.39332374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.95442"
                           xFract="0.69316832"
                           y3="3.03974"
                           yFract="0.35386343"
                           z3="1.19111"
                           zFract="0.13865997"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75297"
                           xFract="0.90254184"
                           y3="1.34132"
                           yFract="0.15614628"
                           z3="0.99014"
                           zFract="0.11526457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.11393"
                           xFract="0.71173726"
                           y3="0.39527"
                           yFract="0.04601433"
                           z3="4.24691"
                           zFract="0.49439298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.98957"
                           xFract="0.69726021"
                           y3="8.09502"
                           yFract="0.9423607"
                           z3="1.5800"
                           zFract="0.18393159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05639"
                           xFract="0.93786369"
                           y3="6.78928"
                           yFract="0.79035637"
                           z3="3.14199"
                           zFract="0.36576659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07511"
                           xFract="0.35798093"
                           y3="8.11724"
                           yFract="0.94494738"
                           z3="7.99359"
                           zFract="0.93055299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78316"
                           xFract="0.20758193"
                           y3="7.52219"
                           yFract="0.87567618"
                           z3="5.81635"
                           zFract="0.67709526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22727"
                           xFract="0.37569424"
                           y3="4.66952"
                           yFract="0.54359002"
                           z3="4.43669"
                           zFract="0.51648573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.57139"
                           xFract="0.99781607"
                           y3="5.54993"
                           yFract="0.64608067"
                           z3="7.68931"
                           zFract="0.89513102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.3579"
                           xFract="0.85655079"
                           y3="2.09352"
                           yFract="0.24371169"
                           z3="6.70675"
                           zFract="0.78074886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.10656"
                           xFract="0.4780545"
                           y3="3.32352"
                           yFract="0.38689894"
                           z3="6.00592"
                           zFract="0.69916355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22122"
                           xFract="0.37498995"
                           y3="7.27914"
                           yFract="0.84738215"
                           z3="3.12009"
                           zFract="0.36321716"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27464"
                           xFract="0.1483839"
                           y3="7.02589"
                           yFract="0.81790071"
                           z3="1.09003"
                           zFract="0.12689301"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24697"
                           xFract="0.37798757"
                           y3="4.13833"
                           yFract="0.48175292"
                           z3="1.22808"
                           zFract="0.14296374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.20792"
                           xFract="0.14061686"
                           y3="5.02469"
                           yFract="0.58493622"
                           z3="3.19492"
                           zFract="0.3719283"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20627"
                           xFract="0.60607438"
                           y3="5.8780"
                           yFract="0.68427208"
                           z3="7.6674"
                           zFract="0.89258043"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.98933"
                           xFract="0.81364467"
                           y3="5.71262"
                           yFract="0.6650198"
                           z3="5.59224"
                           zFract="0.65100607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.52956"
                           xFract="0.29447215"
                           y3="4.7930"
                           yFract="0.55796463"
                           z3="7.82434"
                           zFract="0.91085019"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.35826"
                           xFract="0.04170591"
                           y3="3.93083"
                           yFract="0.45759735"
                           z3="5.26541"
                           zFract="0.61295901"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99674"
                           xFract="0.34885769"
                           y3="0.93406"
                           yFract="0.10873617"
                           z3="5.49208"
                           zFract="0.63934621"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10552"
                           xFract="0.12869624"
                           y3="1.21502"
                           yFract="0.14144339"
                           z3="6.99251"
                           zFract="0.81401486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20363"
                           xFract="0.48935465"
                           y3="6.65517"
                           yFract="0.7747443"
                           z3="5.53655"
                           zFract="0.64452307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.42998"
                           xFract="0.8649418"
                           y3="7.88942"
                           yFract="0.91842631"
                           z3="7.89643"
                           zFract="0.91924236"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.82139"
                           xFract="0.56126958"
                           y3="2.91811"
                           yFract="0.33970419"
                           z3="3.00489"
                           zFract="0.34980645"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77619"
                           xFract="0.09035814"
                           y3="3.34081"
                           yFract="0.38891171"
                           z3="0.27015"
                           zFract="0.03144881"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.32055"
                           xFract="0.38655319"
                           y3="1.57194"
                           yFract="0.18299331"
                           z3="1.46642"
                           zFract="0.17070947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.95365"
                           xFract="0.57666628"
                           y3="1.44735"
                           yFract="0.16848949"
                           z3="7.36049"
                           zFract="0.8568523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.51493"
                           xFract="0.05994424"
                           y3="0.47861"
                           yFract="0.05571614"
                           z3="4.72196"
                           zFract="0.54969469"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38104"
                           xFract="0.74283217"
                           y3="6.36593"
                           yFract="0.74107318"
                           z3="2.06581"
                           zFract="0.2404859"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36505"
                           xFract="0.50814594"
                           y3="4.20683"
                           yFract="0.48972717"
                           z3="8.2523"
                           zFract="0.96067004"/>
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                           id="a35"
                           x3="4.03224"
                           xFract="0.46940273"
                           y3="0.07511"
                           yFract="0.00874374"
                           z3="4.24673"
                           zFract="0.49437203"/>
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                           x3="7.70593"
                           xFract="0.8970658"
                           y3="4.7805"
                           yFract="0.55650947"
                           z3="4.09822"
                           zFract="0.47708362"/>
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                           xFract="0.51845426"
                           y3="0.4021"
                           yFract="0.04680943"
                           z3="0.5624"
                           zFract="0.06547033"/>
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                           xFract="0.7271456"
                           y3="1.5512"
                           yFract="0.18057891"
                           z3="2.3485"
                           zFract="0.27339452"/>
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                           xFract="0.71823074"
                           y3="7.29906"
                           yFract="0.84970108"
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                           xFract="0.23732996"
                           y3="6.58389"
                           yFract="0.76644643"
                           z3="7.31015"
                           zFract="0.8509921"/>
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                           xFract="0.86597554"
                           y3="3.94198"
                           yFract="0.45889535"
                           z3="8.37618"
                           zFract="0.97509121"/>
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                           xFract="0.30733805"
                           y3="6.01635"
                           yFract="0.70037774"
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                           xFract="0.08922545"
                           y3="7.35139"
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                           z3="4.33308"
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                           x3="1.28202"
                           xFract="0.14924302"
                           y3="3.30287"
                           yFract="0.38449502"
                           z3="6.70359"
                           zFract="0.78038099"/>
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                           id="a45"
                           x3="0.59993"
                           xFract="0.06983929"
                           y3="8.38246"
                           yFract="0.97582228"
                           z3="8.55568"
                           zFract="0.99598723"/>
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                           id="a46"
                           x3="1.53095"
                           xFract="0.17822156"
                           y3="1.96647"
                           yFract="0.22892149"
                           z3="1.23325"
                           zFract="0.14356559"/>
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                           id="a47"
                           x3="7.4231"
                           xFract="0.86414088"
                           y3="1.48842"
                           yFract="0.17327054"
                           z3="4.96414"
                           zFract="0.57788745"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.9912"
                           xFract="0.58103757"
                           y3="4.26182"
                           yFract="0.49612869"
                           z3="4.53162"
                           zFract="0.52753676"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.4595"
                           xFract="0.1699039"
                           y3="2.82315"
                           yFract="0.32864966"
                           z3="2.85914"
                           zFract="0.33283935"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34971"
                           xFract="0.62277257"
                           y3="5.25247"
                           yFract="0.61145263"
                           z3="3.08495"
                           zFract="0.35912643"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26411"
                           xFract="0.84563247"
                           y3="5.27537"
                           yFract="0.61411848"
                           z3="0.89803"
                           zFract="0.10454183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.38833"
                           xFract="0.86009322"
                           y3="3.11546"
                           yFract="0.36267817"
                           z3="3.38066"
                           zFract="0.39355074"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.94916"
                           xFract="0.69255599"
                           y3="3.03734"
                           yFract="0.35358404"
                           z3="1.18765"
                           zFract="0.13825719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75245"
                           xFract="0.9024813"
                           y3="1.34041"
                           yFract="0.15604034"
                           z3="0.98508"
                           zFract="0.11467553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.12008"
                           xFract="0.71245319"
                           y3="0.39642"
                           yFract="0.0461482"
                           z3="4.25204"
                           zFract="0.49499018"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.99311"
                           xFract="0.69767231"
                           y3="8.09497"
                           yFract="0.94235488"
                           z3="1.58288"
                           zFract="0.18426686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05431"
                           xFract="0.93762155"
                           y3="6.79215"
                           yFract="0.79069048"
                           z3="3.14767"
                           zFract="0.36642782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07446"
                           xFract="0.35790526"
                           y3="8.1221"
                           yFract="0.94551315"
                           z3="7.98392"
                           zFract="0.92942728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77612"
                           xFract="0.20676239"
                           y3="7.51946"
                           yFract="0.87535838"
                           z3="5.81897"
                           zFract="0.67740026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.2274"
                           xFract="0.37570938"
                           y3="4.67755"
                           yFract="0.54452482"
                           z3="4.4475"
                           zFract="0.51774414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56856"
                           xFract="0.99748662"
                           y3="5.55462"
                           yFract="0.64662664"
                           z3="7.68869"
                           zFract="0.89505885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.36543"
                           xFract="0.85742738"
                           y3="2.08692"
                           yFract="0.24294336"
                           z3="6.71204"
                           zFract="0.78136468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.10321"
                           xFract="0.47766452"
                           y3="3.32866"
                           yFract="0.3874973"
                           z3="6.01052"
                           zFract="0.69969905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.22776"
                           xFract="0.37575128"
                           y3="7.27769"
                           yFract="0.84721335"
                           z3="3.11965"
                           zFract="0.36316594"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27345"
                           xFract="0.14824537"
                           y3="7.03013"
                           yFract="0.8183943"
                           z3="1.08433"
                           zFract="0.12622946"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24773"
                           xFract="0.37807604"
                           y3="4.14495"
                           yFract="0.48252357"
                           z3="1.22666"
                           zFract="0.14279843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.20494"
                           xFract="0.14026996"
                           y3="5.02211"
                           yFract="0.58463587"
                           z3="3.19218"
                           zFract="0.37160933"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20748"
                           xFract="0.60621524"
                           y3="5.87241"
                           yFract="0.68362134"
                           z3="7.65818"
                           zFract="0.89150711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.99335"
                           xFract="0.81411265"
                           y3="5.71225"
                           yFract="0.66497673"
                           z3="5.59777"
                           zFract="0.65164983"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.52812"
                           xFract="0.29430451"
                           y3="4.79787"
                           yFract="0.55853156"
                           z3="7.82169"
                           zFract="0.9105417"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3601"
                           xFract="0.0419201"
                           y3="3.93295"
                           yFract="0.45784414"
                           z3="5.26257"
                           zFract="0.6126284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99442"
                           xFract="0.34858762"
                           y3="0.93801"
                           yFract="0.10919599"
                           z3="5.48733"
                           zFract="0.63879325"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.1029"
                           xFract="0.12839123"
                           y3="1.21479"
                           yFract="0.14141662"
                           z3="6.9889"
                           zFract="0.81359461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19737"
                           xFract="0.48862591"
                           y3="6.64239"
                           yFract="0.77325655"
                           z3="5.53523"
                           zFract="0.6443694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.42501"
                           xFract="0.86436323"
                           y3="7.8929"
                           yFract="0.91883142"
                           z3="7.89246"
                           zFract="0.9187802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81998"
                           xFract="0.56110543"
                           y3="2.91666"
                           yFract="0.33953539"
                           z3="3.00482"
                           zFract="0.3497983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.77994"
                           xFract="0.09079469"
                           y3="3.33977"
                           yFract="0.38879064"
                           z3="0.26852"
                           zFract="0.03125906"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31926"
                           xFract="0.38640302"
                           y3="1.56723"
                           yFract="0.182445"
                           z3="1.46245"
                           zFract="0.17024731"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.95677"
                           xFract="0.57702949"
                           y3="1.44527"
                           yFract="0.16824735"
                           z3="7.36209"
                           zFract="0.85703856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52047"
                           xFract="0.06058916"
                           y3="0.46553"
                           yFract="0.05419346"
                           z3="4.72536"
                           zFract="0.55009049"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37976"
                           xFract="0.74268317"
                           y3="6.3586"
                           yFract="0.74021988"
                           z3="2.06953"
                           zFract="0.24091895"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.36861"
                           xFract="0.50856037"
                           y3="4.21812"
                           yFract="0.49104147"
                           z3="8.25513"
                           zFract="0.96099949"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.02969"
                           xFract="0.46910588"
                           y3="0.07084"
                           yFract="0.00824665"
                           z3="4.25381"
                           zFract="0.49519623"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.70807"
                           xFract="0.89731492"
                           y3="4.77941"
                           yFract="0.55638258"
                           z3="4.10339"
                           zFract="0.47768547"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.44325"
                           xFract="0.51724939"
                           y3="0.41239"
                           yFract="0.04800731"
                           z3="0.56033"
                           zFract="0.06522936"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.2646"
                           xFract="0.72927711"
                           y3="1.55003"
                           yFract="0.18044271"
                           z3="2.35465"
                           zFract="0.27411046"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.17552"
                           xFract="0.7189071"
                           y3="7.30228"
                           yFract="0.85007593"
                           z3="6.55968"
                           zFract="0.76362808"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03861"
                           xFract="0.23731948"
                           y3="6.58792"
                           yFract="0.76691557"
                           z3="7.31948"
                           zFract="0.85207823"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.44226"
                           xFract="0.86637134"
                           y3="3.93251"
                           yFract="0.45779292"
                           z3="8.37372"
                           zFract="0.97480483"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.62992"
                           xFract="0.3061553"
                           y3="6.02063"
                           yFract="0.70087598"
                           z3="1.9806"
                           zFract="0.2305664"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.7833"
                           xFract="0.09118583"
                           y3="7.35571"
                           yFract="0.85629585"
                           z3="4.33361"
                           zFract="0.50448594"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.2744"
                           xFract="0.14835596"
                           y3="3.30704"
                           yFract="0.38498046"
                           z3="6.7086"
                           zFract="0.78096422"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.59331"
                           xFract="0.06906864"
                           y3="8.37799"
                           yFract="0.97530191"
                           z3="8.55812"
                           zFract="0.99627128"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53362"
                           xFract="0.17853238"
                           y3="1.96267"
                           yFract="0.22847912"
                           z3="1.24272"
                           zFract="0.14466802"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.41956"
                           xFract="0.86372878"
                           y3="1.48372"
                           yFract="0.1727234"
                           z3="4.96469"
                           zFract="0.57795147"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.9910"
                           xFract="0.58101428"
                           y3="4.25639"
                           yFract="0.49549657"
                           z3="4.53138"
                           zFract="0.52750882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O3O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.45622"
                           xFract="0.16952206"
                           y3="2.8257"
                           yFract="0.32894652"
                           z3="2.85973"
                           zFract="0.33290803"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.34463"
                           xFract="0.6221812"
                           y3="5.25508"
                           yFract="0.61175647"
                           z3="3.08299"
                           zFract="0.35889826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26267"
                           xFract="0.84546484"
                           y3="5.27379"
                           yFract="0.61393455"
                           z3="0.89726"
                           zFract="0.10445219"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.39745"
                           xFract="0.8611549"
                           y3="3.1179"
                           yFract="0.36296222"
                           z3="3.38255"
                           zFract="0.39377076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.94395"
                           xFract="0.69194948"
                           y3="3.03505"
                           yFract="0.35331745"
                           z3="1.1837"
                           zFract="0.13779736"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75205"
                           xFract="0.90243474"
                           y3="1.33934"
                           yFract="0.15591578"
                           z3="0.97995"
                           zFract="0.11407833"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.12601"
                           xFract="0.71314352"
                           y3="0.39753"
                           yFract="0.04627742"
                           z3="4.25722"
                           zFract="0.49559319"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.99655"
                           xFract="0.69807277"
                           y3="8.09509"
                           yFract="0.94236885"
                           z3="1.58573"
                           zFract="0.18459863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.05208"
                           xFract="0.93736195"
                           y3="6.79513"
                           yFract="0.79103738"
                           z3="3.15334"
                           zFract="0.36708787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.0739"
                           xFract="0.35784007"
                           y3="8.1270"
                           yFract="0.94608357"
                           z3="7.97422"
                           zFract="0.92829808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76911"
                           xFract="0.20594634"
                           y3="7.51655"
                           yFract="0.87501962"
                           z3="5.82171"
                           zFract="0.67771923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22718"
                           xFract="0.37568377"
                           y3="4.68575"
                           yFract="0.5454794"
                           z3="4.45822"
                           zFract="0.51899209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56589"
                           xFract="0.9971758"
                           y3="5.55939"
                           yFract="0.64718193"
                           z3="7.68791"
                           zFract="0.89496805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.37295"
                           xFract="0.8583028"
                           y3="2.08036"
                           yFract="0.2421797"
                           z3="6.71749"
                           zFract="0.78199913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.09992"
                           xFract="0.47728152"
                           y3="3.33369"
                           yFract="0.38808285"
                           z3="6.01539"
                           zFract="0.70026598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.2345"
                           xFract="0.3765359"
                           y3="7.27639"
                           yFract="0.84706202"
                           z3="3.1194"
                           zFract="0.36313684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.27227"
                           xFract="0.148108"
                           y3="7.0344"
                           yFract="0.81889138"
                           z3="1.07857"
                           zFract="0.12555892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24858"
                           xFract="0.37817499"
                           y3="4.1516"
                           yFract="0.48329772"
                           z3="1.22557"
                           zFract="0.14267154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.20195"
                           xFract="0.13992188"
                           y3="5.01975"
                           yFract="0.58436114"
                           z3="3.18935"
                           zFract="0.37127988"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.20875"
                           xFract="0.60636308"
                           y3="5.86678"
                           yFract="0.68296593"
                           z3="7.64883"
                           zFract="0.89041865"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.99734"
                           xFract="0.81457714"
                           y3="5.71204"
                           yFract="0.66495228"
                           z3="5.60341"
                           zFract="0.6523064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.52663"
                           xFract="0.29413106"
                           y3="4.80282"
                           yFract="0.5591078"
                           z3="7.81869"
                           zFract="0.91019246"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3620"
                           xFract="0.04214129"
                           y3="3.93511"
                           yFract="0.4580956"
                           z3="5.25974"
                           zFract="0.61229895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.99214"
                           xFract="0.3483222"
                           y3="0.94212"
                           yFract="0.10967445"
                           z3="5.48263"
                           zFract="0.63824611"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.10031"
                           xFract="0.12808973"
                           y3="1.21461"
                           yFract="0.14139566"
                           z3="6.9854"
                           zFract="0.81318717"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.19112"
                           xFract="0.48789833"
                           y3="6.62966"
                           yFract="0.77177462"
                           z3="5.53388"
                           zFract="0.64421225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.42008"
                           xFract="0.86378931"
                           y3="7.89642"
                           yFract="0.9192412"
                           z3="7.88839"
                           zFract="0.9183064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81831"
                           xFract="0.56091103"
                           y3="2.91509"
                           yFract="0.33935262"
                           z3="3.00505"
                           zFract="0.34982508"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78356"
                           xFract="0.0912161"
                           y3="3.33876"
                           yFract="0.38867306"
                           z3="0.26683"
                           zFract="0.03106232"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31797"
                           xFract="0.38625285"
                           y3="1.56246"
                           yFract="0.18188972"
                           z3="1.45839"
                           zFract="0.16977468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.95989"
                           xFract="0.57739269"
                           y3="1.44308"
                           yFract="0.1679924"
                           z3="7.3638"
                           zFract="0.85723762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.52575"
                           xFract="0.06120382"
                           y3="0.45275"
                           yFract="0.05270571"
                           z3="4.72871"
                           zFract="0.55048047"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37903"
                           xFract="0.74259819"
                           y3="6.35176"
                           yFract="0.73942362"
                           z3="2.07348"
                           zFract="0.24137878"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.37254"
                           xFract="0.50901787"
                           y3="4.22953"
                           yFract="0.49236973"
                           z3="8.25773"
                           zFract="0.96130216"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.02787"
                           xFract="0.46889401"
                           y3="0.06579"
                           yFract="0.00765877"
                           z3="4.26026"
                           zFract="0.49594709"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71089"
                           xFract="0.8976432"
                           y3="4.77865"
                           yFract="0.55629411"
                           z3="4.10887"
                           zFract="0.47832341"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.43306"
                           xFract="0.51606315"
                           y3="0.42246"
                           yFract="0.04917958"
                           z3="0.5575"
                           zFract="0.06489991"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.28356"
                           xFract="0.73148429"
                           y3="1.54878"
                           yFract="0.1802972"
                           z3="2.36097"
                           zFract="0.27484618"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.1811"
                           xFract="0.71955668"
                           y3="7.30461"
                           yFract="0.85034717"
                           z3="6.56489"
                           zFract="0.76423459"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03869"
                           xFract="0.23732879"
                           y3="6.59141"
                           yFract="0.76732185"
                           z3="7.32949"
                           zFract="0.85324351"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.44619"
                           xFract="0.86682884"
                           y3="3.92205"
                           yFract="0.45657525"
                           z3="8.3704"
                           zFract="0.97441834"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.61893"
                           xFract="0.30487592"
                           y3="6.02439"
                           yFract="0.70131369"
                           z3="1.99195"
                           zFract="0.23188768"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.80023"
                           xFract="0.09315669"
                           y3="7.35909"
                           yFract="0.85668932"
                           z3="4.33305"
                           zFract="0.50442075"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.26704"
                           xFract="0.14749917"
                           y3="3.31074"
                           yFract="0.38541119"
                           z3="6.71388"
                           zFract="0.78157888"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.58558"
                           xFract="0.06816877"
                           y3="8.37414"
                           yFract="0.97485373"
                           z3="8.56064"
                           zFract="0.99656464"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.53616"
                           xFract="0.17882807"
                           y3="1.95862"
                           yFract="0.22800765"
                           z3="1.25256"
                           zFract="0.14581351"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.4166"
                           xFract="0.8633842"
                           y3="1.47929"
                           yFract="0.1722077"
                           z3="4.96509"
                           zFract="0.57799804"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99109"
                           xFract="0.58102476"
                           y3="4.25009"
                           yFract="0.49476317"
                           z3="4.53184"
                           zFract="0.52756237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a24" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;s15;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.45295"
                           xFract="0.1691414"
                           y3="2.82817"
                           yFract="0.32923405"
                           z3="2.86044"
                           zFract="0.33299068"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33954"
                           xFract="0.62158866"
                           y3="5.25786"
                           yFract="0.6120801"
                           z3="3.08095"
                           zFract="0.35866078"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.26106"
                           xFract="0.84527741"
                           y3="5.27225"
                           yFract="0.61375527"
                           z3="0.89671"
                           zFract="0.10438816"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.4066"
                           xFract="0.86222007"
                           y3="3.12014"
                           yFract="0.36322298"
                           z3="3.38438"
                           zFract="0.39398379"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.93881"
                           xFract="0.69135112"
                           y3="3.03288"
                           yFract="0.35306484"
                           z3="1.17927"
                           zFract="0.13728165"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75176"
                           xFract="0.90240098"
                           y3="1.33813"
                           yFract="0.15577492"
                           z3="0.97474"
                           zFract="0.11347182"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.13172"
                           xFract="0.71380823"
                           y3="0.39858"
                           yFract="0.04639965"
                           z3="4.26246"
                           zFract="0.49620319"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="5.9999"
                           xFract="0.69846275"
                           y3="8.09537"
                           yFract="0.94240144"
                           z3="1.58855"
                           zFract="0.18492692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.0497"
                           xFract="0.93708489"
                           y3="6.79821"
                           yFract="0.79139593"
                           z3="3.1590"
                           zFract="0.36774677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07341"
                           xFract="0.35778303"
                           y3="8.13196"
                           yFract="0.94666097"
                           z3="7.96447"
                           zFract="0.92716306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76214"
                           xFract="0.20513494"
                           y3="7.51344"
                           yFract="0.87465757"
                           z3="5.82462"
                           zFract="0.67805799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22661"
                           xFract="0.37561741"
                           y3="4.69411"
                           yFract="0.54645261"
                           z3="4.46887"
                           zFract="0.52023188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56335"
                           xFract="0.99688012"
                           y3="5.56424"
                           yFract="0.64774653"
                           z3="7.68694"
                           zFract="0.89485513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.38045"
                           xFract="0.85917589"
                           y3="2.07381"
                           yFract="0.2414172"
                           z3="6.72311"
                           zFract="0.78265336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.09669"
                           xFract="0.47690551"
                           y3="3.33861"
                           yFract="0.3886556"
                           z3="6.02055"
                           zFract="0.70086667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24144"
                           xFract="0.37734381"
                           y3="7.27524"
                           yFract="0.84692814"
                           z3="3.11936"
                           zFract="0.36313218"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2711"
                           xFract="0.1479718"
                           y3="7.03869"
                           yFract="0.81939079"
                           z3="1.07275"
                           zFract="0.1248814"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.24952"
                           xFract="0.37828442"
                           y3="4.15828"
                           yFract="0.48407535"
                           z3="1.22479"
                           zFract="0.14258074"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.19896"
                           xFract="0.13957381"
                           y3="5.0176"
                           yFract="0.58411085"
                           z3="3.18643"
                           zFract="0.37093996"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2101"
                           xFract="0.60652024"
                           y3="5.8611"
                           yFract="0.68230471"
                           z3="7.63933"
                           zFract="0.88931273"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.00129"
                           xFract="0.81503696"
                           y3="5.71198"
                           yFract="0.66494529"
                           z3="5.60915"
                           zFract="0.65297461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.52508"
                           xFract="0.29395062"
                           y3="4.80787"
                           yFract="0.55969568"
                           z3="7.81535"
                           zFract="0.90980364"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.36396"
                           xFract="0.04236946"
                           y3="3.93732"
                           yFract="0.45835287"
                           z3="5.25691"
                           zFract="0.6119695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98989"
                           xFract="0.34806027"
                           y3="0.94641"
                           yFract="0.11017386"
                           z3="5.47796"
                           zFract="0.63770246"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09776"
                           xFract="0.12779288"
                           y3="1.21447"
                           yFract="0.14137937"
                           z3="6.98201"
                           zFract="0.81279253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.18486"
                           xFract="0.48716959"
                           y3="6.61697"
                           yFract="0.77029735"
                           z3="5.53251"
                           zFract="0.64405276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.4152"
                           xFract="0.86322122"
                           y3="7.89997"
                           yFract="0.91965446"
                           z3="7.88422"
                           zFract="0.91782096"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81638"
                           xFract="0.56068635"
                           y3="2.91341"
                           yFract="0.33915705"
                           z3="3.00559"
                           zFract="0.34988794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.78708"
                           xFract="0.09162587"
                           y3="3.33777"
                           yFract="0.38855781"
                           z3="0.26507"
                           zFract="0.03085743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31667"
                           xFract="0.38610151"
                           y3="1.55765"
                           yFract="0.18132977"
                           z3="1.45425"
                           zFract="0.16929273"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.96302"
                           xFract="0.57775706"
                           y3="1.4408"
                           yFract="0.16772698"
                           z3="7.36563"
                           zFract="0.85745066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53075"
                           xFract="0.06178588"
                           y3="0.4403"
                           yFract="0.05125638"
                           z3="4.7320"
                           zFract="0.55086347"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37887"
                           xFract="0.74257956"
                           y3="6.34546"
                           yFract="0.73869022"
                           z3="2.07764"
                           zFract="0.24186306"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.37681"
                           xFract="0.50951495"
                           y3="4.24105"
                           yFract="0.4937108"
                           z3="8.26012"
                           zFract="0.96158038"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.02683"
                           xFract="0.46877294"
                           y3="0.05992"
                           yFract="0.00697543"
                           z3="4.26607"
                           zFract="0.49662344"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.71436"
                           xFract="0.89804715"
                           y3="4.77828"
                           yFract="0.55625104"
                           z3="4.11463"
                           zFract="0.47899395"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.42312"
                           xFract="0.51490601"
                           y3="0.43223"
                           yFract="0.05031693"
                           z3="0.55388"
                           zFract="0.0644785"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.30316"
                           xFract="0.73376598"
                           y3="1.54748"
                           yFract="0.18014586"
                           z3="2.36745"
                           zFract="0.27560053"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.18644"
                           xFract="0.72017832"
                           y3="7.3060"
                           yFract="0.85050899"
                           z3="6.57033"
                           zFract="0.76486788"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03891"
                           xFract="0.2373544"
                           y3="6.59441"
                           yFract="0.76767109"
                           z3="7.34015"
                           zFract="0.85448447"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.45065"
                           xFract="0.86734804"
                           y3="3.91067"
                           yFract="0.45525048"
                           z3="8.36627"
                           zFract="0.97393756"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.60707"
                           xFract="0.30349527"
                           y3="6.0276"
                           yFract="0.70168738"
                           z3="2.0032"
                           zFract="0.23319732"/>
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                           x3="0.81723"
                           xFract="0.0951357"
                           y3="7.36138"
                           yFract="0.85695591"
                           z3="4.33125"
                           zFract="0.5042112"/>
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                           x3="1.25991"
                           xFract="0.14666915"
                           y3="3.3140"
                           yFract="0.38579069"
                           z3="6.71945"
                           zFract="0.78222729"/>
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                           x3="0.57671"
                           xFract="0.06713619"
                           y3="8.37095"
                           yFract="0.97448237"
                           z3="8.56321"
                           zFract="0.99686382"/>
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                           x3="1.53851"
                           xFract="0.17910164"
                           y3="1.95436"
                           yFract="0.22751174"
                           z3="1.26275"
                           zFract="0.14699976"/>
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                           id="a47"
                           x3="7.41429"
                           xFract="0.86311529"
                           y3="1.47517"
                           yFract="0.17172808"
                           z3="4.9654"
                           zFract="0.57803413"/>
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                           id="a48"
                           x3="4.99146"
                           xFract="0.58106783"
                           y3="4.24292"
                           yFract="0.4939285"
                           z3="4.53295"
                           zFract="0.52769158"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.44969"
                           xFract="0.16876189"
                           y3="2.83056"
                           yFract="0.32951228"
                           z3="2.86128"
                           zFract="0.33308847"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.33441"
                           xFract="0.62099146"
                           y3="5.2608"
                           yFract="0.61242235"
                           z3="3.07886"
                           zFract="0.35841748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25928"
                           xFract="0.8450702"
                           y3="5.27074"
                           yFract="0.61357949"
                           z3="0.89637"
                           zFract="0.10434858"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.41579"
                           xFract="0.8632899"
                           y3="3.12217"
                           yFract="0.3634593"
                           z3="3.38614"
                           zFract="0.39418868"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.93371"
                           xFract="0.69075742"
                           y3="3.03081"
                           yFract="0.35282386"
                           z3="1.17434"
                           zFract="0.13670774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75159"
                           xFract="0.90238119"
                           y3="1.33675"
                           yFract="0.15561427"
                           z3="0.96945"
                           zFract="0.112856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.1372"
                           xFract="0.71444617"
                           y3="0.39956"
                           yFract="0.04651374"
                           z3="4.26776"
                           zFract="0.49682018"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.00316"
                           xFract="0.69884226"
                           y3="8.09581"
                           yFract="0.94245266"
                           z3="1.59136"
                           zFract="0.18525404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04717"
                           xFract="0.93679036"
                           y3="6.8014"
                           yFract="0.79176729"
                           z3="3.16467"
                           zFract="0.36840683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07301"
                           xFract="0.35773647"
                           y3="8.13698"
                           yFract="0.94724536"
                           z3="7.95465"
                           zFract="0.92601989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75522"
                           xFract="0.20432937"
                           y3="7.5101"
                           yFract="0.87426876"
                           z3="5.82776"
                           zFract="0.67842352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.22568"
                           xFract="0.37550915"
                           y3="4.70266"
                           yFract="0.54744793"
                           z3="4.47945"
                           zFract="0.52146352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.56097"
                           xFract="0.99660305"
                           y3="5.56918"
                           yFract="0.6483216"
                           z3="7.6858"
                           zFract="0.89472242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.38795"
                           xFract="0.86004898"
                           y3="2.06727"
                           yFract="0.24065586"
                           z3="6.7289"
                           zFract="0.78332739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.09351"
                           xFract="0.47653532"
                           y3="3.34344"
                           yFract="0.38921787"
                           z3="6.02602"
                           zFract="0.70150344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.24859"
                           xFract="0.37817616"
                           y3="7.27425"
                           yFract="0.84681289"
                           z3="3.11953"
                           zFract="0.36315197"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.26994"
                           xFract="0.14783676"
                           y3="7.0430"
                           yFract="0.81989253"
                           z3="1.06687"
                           zFract="0.1241969"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25055"
                           xFract="0.37840432"
                           y3="4.16501"
                           yFract="0.48485881"
                           z3="1.22433"
                           zFract="0.14252719"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.19596"
                           xFract="0.13922457"
                           y3="5.01568"
                           yFract="0.58388734"
                           z3="3.18343"
                           zFract="0.37059072"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.21154"
                           xFract="0.60668787"
                           y3="5.85537"
                           yFract="0.68163767"
                           z3="7.62969"
                           zFract="0.88819052"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.00521"
                           xFract="0.8154933"
                           y3="5.71208"
                           yFract="0.66495694"
                           z3="5.61501"
                           zFract="0.65365678"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.52347"
                           xFract="0.2937632"
                           y3="4.8130"
                           yFract="0.56029288"
                           z3="7.81167"
                           zFract="0.90937524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.3660"
                           xFract="0.04260694"
                           y3="3.93958"
                           yFract="0.45861596"
                           z3="5.2541"
                           zFract="0.61164239"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98765"
                           xFract="0.3477995"
                           y3="0.95087"
                           yFract="0.11069306"
                           z3="5.47333"
                           zFract="0.63716348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09524"
                           xFract="0.12749952"
                           y3="1.21438"
                           yFract="0.14136889"
                           z3="6.97872"
                           zFract="0.81240954"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.1786"
                           xFract="0.48644085"
                           y3="6.60432"
                           yFract="0.76882473"
                           z3="5.53111"
                           zFract="0.64388978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.41037"
                           xFract="0.86265895"
                           y3="7.90357"
                           yFract="0.92007354"
                           z3="7.87995"
                           zFract="0.91732388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81418"
                           xFract="0.56043024"
                           y3="2.91162"
                           yFract="0.33894867"
                           z3="3.00641"
                           zFract="0.3499834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79049"
                           xFract="0.09202284"
                           y3="3.33678"
                           yFract="0.38844256"
                           z3="0.26325"
                           zFract="0.03064556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31534"
                           xFract="0.38594668"
                           y3="1.55281"
                           yFract="0.18076634"
                           z3="1.45003"
                           zFract="0.16880147"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.96614"
                           xFract="0.57812027"
                           y3="1.4384"
                           yFract="0.16744759"
                           z3="7.36757"
                           zFract="0.8576765"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53545"
                           xFract="0.06233302"
                           y3="0.42821"
                           yFract="0.04984895"
                           z3="4.73525"
                           zFract="0.55124181"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.37929"
                           xFract="0.74262845"
                           y3="6.3398"
                           yFract="0.73803133"
                           z3="2.08195"
                           zFract="0.24236479"/>
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                           id="a34"
                           x3="4.38142"
                           xFract="0.51005161"
                           y3="4.25266"
                           yFract="0.49506235"
                           z3="8.26231"
                           zFract="0.96183533"/>
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                           x3="4.0266"
                           xFract="0.46874617"
                           y3="0.05322"
                           yFract="0.00619547"
                           z3="4.27123"
                           zFract="0.49722413"/>
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                           id="a36"
                           x3="7.71846"
                           xFract="0.89852444"
                           y3="4.77833"
                           yFract="0.55625686"
                           z3="4.12065"
                           zFract="0.47969475"/>
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                           id="a37"
                           x3="4.41352"
                           xFract="0.51378845"
                           y3="0.44163"
                           yFract="0.05141121"
                           z3="0.54943"
                           zFract="0.06396046"/>
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                           id="a38"
                           x3="6.3234"
                           xFract="0.73612216"
                           y3="1.54618"
                           yFract="0.17999452"
                           z3="2.37407"
                           zFract="0.27637118"/>
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                           id="a39"
                           x3="6.19149"
                           xFract="0.7207662"
                           y3="7.30645"
                           yFract="0.85056137"
                           z3="6.57596"
                           zFract="0.76552328"/>
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                           id="a40"
                           x3="2.03928"
                           xFract="0.23739748"
                           y3="6.59696"
                           yFract="0.76796794"
                           z3="7.35143"
                           zFract="0.8557976"/>
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                           x3="7.45562"
                           xFract="0.86792661"
                           y3="3.89845"
                           yFract="0.45382792"
                           z3="8.3614"
                           zFract="0.97337063"/>
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                           id="a42"
                           x3="2.59432"
                           xFract="0.30201101"
                           y3="6.03023"
                           yFract="0.70199354"
                           z3="2.01431"
                           zFract="0.23449066"/>
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                           id="a43"
                           x3="0.83427"
                           xFract="0.09711937"
                           y3="7.36243"
                           yFract="0.85707814"
                           z3="4.32803"
                           zFract="0.50383635"/>
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                           x3="1.25302"
                           xFract="0.14586706"
                           y3="3.3168"
                           yFract="0.38611664"
                           z3="6.7253"
                           zFract="0.78290831"/>
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                           xFract="0.06596625"
                           y3="8.36846"
                           yFract="0.9741925"
                           z3="8.56583"
                           zFract="0.99716882"/>
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                           x3="1.54063"
                           xFract="0.17934843"
                           y3="1.9499"
                           yFract="0.22699254"
                           z3="1.27326"
                           zFract="0.14822325"/>
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                           x3="7.41274"
                           xFract="0.86293485"
                           y3="1.47139"
                           yFract="0.17128804"
                           z3="4.96569"
                           zFract="0.57806789"/>
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                           x3="4.99211"
                           xFract="0.5811435"
                           y3="4.2349"
                           yFract="0.49299487"
                           z3="4.53467"
                           zFract="0.52789181"/>
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                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
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                     <bond atomRefs2="a13 a41" order="S"/>
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                     <bond atomRefs2="a15 a31" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="1.44642"
                           xFract="0.16838122"
                           y3="2.83287"
                           yFract="0.32978119"
                           z3="2.86226"
                           zFract="0.33320255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="5.32924"
                           xFract="0.62038961"
                           y3="5.26387"
                           yFract="0.61277973"
                           z3="3.07673"
                           zFract="0.35816952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="7.25734"
                           xFract="0.84484436"
                           y3="5.26923"
                           yFract="0.6134037"
                           z3="0.89622"
                           zFract="0.10433112"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="7.42503"
                           xFract="0.86436555"
                           y3="3.1240"
                           yFract="0.36367233"
                           z3="3.38783"
                           zFract="0.39438542"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.92864"
                           xFract="0.6901672"
                           y3="3.02882"
                           yFract="0.3525922"
                           z3="1.16893"
                           zFract="0.13607795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.75154"
                           xFract="0.90237537"
                           y3="1.33522"
                           yFract="0.15543616"
                           z3="0.96406"
                           zFract="0.11222854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.14244"
                           xFract="0.71505618"
                           y3="0.40045"
                           yFract="0.04661735"
                           z3="4.27312"
                           zFract="0.49744415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="6.00633"
                           xFract="0.69921128"
                           y3="8.0964"
                           yFract="0.94252135"
                           z3="1.59415"
                           zFract="0.18557883"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="8.04449"
                           xFract="0.93647838"
                           y3="6.8047"
                           yFract="0.79215145"
                           z3="3.17036"
                           zFract="0.36906921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.07269"
                           xFract="0.35769921"
                           y3="8.14208"
                           yFract="0.94783906"
                           z3="7.94476"
                           zFract="0.92486857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74835"
                           xFract="0.20352962"
                           y3="7.50652"
                           yFract="0.873852"
                           z3="5.83116"
                           zFract="0.67881932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="3.2244"
                           xFract="0.37536014"
                           y3="4.71139"
                           yFract="0.54846421"
                           z3="4.48997"
                           zFract="0.52268818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="8.55871"
                           xFract="0.99633996"
                           y3="5.5742"
                           yFract="0.64890599"
                           z3="7.68449"
                           zFract="0.89456992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.39545"
                           xFract="0.86092208"
                           y3="2.06075"
                           yFract="0.23989685"
                           z3="6.73486"
                           zFract="0.78402121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.09039"
                           xFract="0.47617211"
                           y3="3.34816"
                           yFract="0.38976734"
                           z3="6.03179"
                           zFract="0.70217514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="3.25597"
                           xFract="0.37903528"
                           y3="7.27341"
                           yFract="0.84671511"
                           z3="3.11991"
                           zFract="0.36319621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="1.2688"
                           xFract="0.14770405"
                           y3="7.04732"
                           yFract="0.82039543"
                           z3="1.06094"
                           zFract="0.12350657"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.25167"
                           xFract="0.37853471"
                           y3="4.17179"
                           yFract="0.48564808"
                           z3="1.22419"
                           zFract="0.14251089"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="1.19295"
                           xFract="0.13887417"
                           y3="5.01399"
                           yFract="0.5836906"
                           z3="3.18033"
                           zFract="0.37022984"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.21306"
                           xFract="0.60686482"
                           y3="5.84961"
                           yFract="0.68096713"
                           z3="7.61988"
                           zFract="0.88704851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="7.00911"
                           xFract="0.81594731"
                           y3="5.71233"
                           yFract="0.66498604"
                           z3="5.62099"
                           zFract="0.65435293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.52182"
                           xFract="0.29357112"
                           y3="4.81821"
                           yFract="0.56089938"
                           z3="7.80764"
                           zFract="0.9089061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.36813"
                           xFract="0.0428549"
                           y3="3.94187"
                           yFract="0.45888254"
                           z3="5.25133"
                           zFract="0.61131992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.98543"
                           xFract="0.34754107"
                           y3="0.95552"
                           yFract="0.11123438"
                           z3="5.46873"
                           zFract="0.63662798"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="1.09276"
                           xFract="0.12721081"
                           y3="1.21433"
                           yFract="0.14136307"
                           z3="6.97555"
                           zFract="0.81204051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.17233"
                           xFract="0.48571094"
                           y3="6.59169"
                           yFract="0.76735445"
                           z3="5.52969"
                           zFract="0.64372448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.40559"
                           xFract="0.8621025"
                           y3="7.90722"
                           yFract="0.92049845"
                           z3="7.87559"
                           zFract="0.91681632"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.81171"
                           xFract="0.5601427"
                           y3="2.9097"
                           yFract="0.33872516"
                           z3="3.00753"
                           zFract="0.35011378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.79383"
                           xFract="0.09241165"
                           y3="3.3358"
                           yFract="0.38832848"
                           z3="0.26138"
                           zFract="0.03042787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.31399"
                           xFract="0.38578953"
                           y3="1.54794"
                           yFract="0.18019941"
                           z3="1.44574"
                           zFract="0.16830206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.96928"
                           xFract="0.57848581"
                           y3="1.43591"
                           yFract="0.16715773"
                           z3="7.36963"
                           zFract="0.85791631"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="0.53982"
                           xFract="0.06284174"
                           y3="0.41652"
                           yFract="0.04848809"
                           z3="4.73846"
                           zFract="0.5516155"/>
                     <atom elementType="O"
                           id="a33"
                           x3="6.38033"
                           xFract="0.74274952"
                           y3="6.33483"
                           yFract="0.73745276"
                           z3="2.0864"
                           zFract="0.24288283"/>
                     <atom elementType="O"
                           id="a34"
                           x3="4.38634"
                           xFract="0.51062436"
                           y3="4.26433"
                           yFract="0.49642089"
                           z3="8.26432"
                           zFract="0.96206932"/>
                     <atom elementType="O"
                           id="a35"
                           x3="4.02723"
                           xFract="0.46881951"
                           y3="0.04568"
                           yFract="0.00531772"
                           z3="4.27576"
                           zFract="0.49775148"/>
                     <atom elementType="O"
                           id="a36"
                           x3="7.72318"
                           xFract="0.89907391"
                           y3="4.77883"
                           yFract="0.55631506"
                           z3="4.12692"
                           zFract="0.48042466"/>
                     <atom elementType="O"
                           id="a37"
                           x3="4.40438"
                           xFract="0.51272444"
                           y3="0.45061"
                           yFract="0.05245659"
                           z3="0.5441"
                           zFract="0.06333999"/>
                     <atom elementType="O"
                           id="a38"
                           x3="6.34426"
                           xFract="0.73855053"
                           y3="1.54493"
                           yFract="0.17984901"
                           z3="2.38078"
                           zFract="0.27715231"/>
                     <atom elementType="O"
                           id="a39"
                           x3="6.19621"
                           xFract="0.72131567"
                           y3="7.30592"
                           yFract="0.85049967"
                           z3="6.58174"
                           zFract="0.76619614"/>
                     <atom elementType="O"
                           id="a40"
                           x3="2.03978"
                           xFract="0.23745568"
                           y3="6.59912"
                           yFract="0.76821939"
                           z3="7.36331"
                           zFract="0.85718058"/>
                     <atom elementType="O"
                           id="a41"
                           x3="7.46108"
                           xFract="0.86856222"
                           y3="3.88544"
                           yFract="0.45231339"
                           z3="8.35585"
                           zFract="0.97272454"/>
                     <atom elementType="O"
                           id="a42"
                           x3="2.58066"
                           xFract="0.30042082"
                           y3="6.03224"
                           yFract="0.70222753"
                           z3="2.02525"
                           zFract="0.23576421"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.85136"
                           xFract="0.09910886"
                           y3="7.36211"
                           yFract="0.85704089"
                           z3="4.32324"
                           zFract="0.50327874"/>
                     <atom elementType="O"
                           id="a44"
                           x3="1.24639"
                           xFract="0.14509525"
                           y3="3.31914"
                           yFract="0.38638905"
                           z3="6.73142"
                           zFract="0.78362075"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.55542"
                           xFract="0.06465777"
                           y3="8.36673"
                           yFract="0.97399111"
                           z3="8.56849"
                           zFract="0.99747848"/>
                     <atom elementType="O"
                           id="a46"
                           x3="1.54247"
                           xFract="0.17956263"
                           y3="1.94527"
                           yFract="0.22645355"
                           z3="1.28404"
                           zFract="0.14947818"/>
                     <atom elementType="O"
                           id="a47"
                           x3="7.41203"
                           xFract="0.86285219"
                           y3="1.46798"
                           yFract="0.17089107"
                           z3="4.96603"
                           zFract="0.57810747"/>
                     <atom elementType="O"
                           id="a48"
                           x3="4.99302"
                           xFract="0.58124944"
                           y3="4.22605"
                           yFract="0.49196462"
                           z3="4.53691"
                           zFract="0.52815258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a30" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a28" order="S"/>
                     <bond atomRefs2="a2 a48" order="S"/>
                     <bond atomRefs2="a2 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a28" order="S"/>
                     <bond atomRefs2="a4 a38" order="S"/>
                     <bond atomRefs2="a4 a36" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a38" order="S"/>
                     <bond atomRefs2="a6 a38" order="S"/>
                     <bond atomRefs2="a7 a35" order="S"/>
                     <bond atomRefs2="a7 a47" order="S"/>
                     <bond atomRefs2="a8 a33" order="S"/>
                     <bond atomRefs2="a9 a33" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a40" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a40" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a15 a31" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a42" order="S"/>
                     <bond atomRefs2="a18 a28" order="S"/>
                     <bond atomRefs2="a18 a30" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a26" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a34" order="S"/>
                     <bond atomRefs2="a21 a39" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a40" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a24 a32" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a35" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a38" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a37" order="S"/>
                  </bondArray>
                  <formula concise="Cu32O16">
                     <atomArray count="32 16" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2289.4624000000035</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
               </bondArray>
               <formula concise="Cu32O16">
                  <atomArray count="32 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2289.4624000000035</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/32Cu.16O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOOO1O4O3O3O1O4O1OO0O3OO4/rB:;;;s3s4;s5;;;;;s10;s2;;;s12;;;;s1s12;;s13;;s19;;s24;s11s12s16s20;s13;s2s4s5s18;;s1s18s28;s14s15;s24s25;s2s3s8s9;s20s22;s7s24;s4s21;s30;s4s5s6s28;s20s21s27;s10s11s22;s13;s16s17s18s19;s11;s23s25;;s1s29s30;s7s14;s2s12s15s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
